Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4948.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= 4966. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77783328 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00174 -24.79591 -24.78470 -19.22428 -14.49933 Alpha occ. eigenvalues -- -14.43411 -14.42823 -14.41831 -14.40162 -10.35607 Alpha occ. eigenvalues -- -10.35245 -10.34699 -10.34629 -10.32999 -10.31585 Alpha occ. eigenvalues -- -10.31575 -10.31211 -10.31079 -10.30850 -10.30440 Alpha occ. eigenvalues -- -10.29787 -10.29188 -10.29173 -10.29004 -10.28954 Alpha occ. eigenvalues -- -10.28349 -10.28214 -10.28087 -10.27940 -10.27725 Alpha occ. eigenvalues -- -10.25628 -8.06413 -6.02900 -6.02508 -6.02221 Alpha occ. eigenvalues -- -1.31139 -1.30602 -1.17001 -1.12259 -1.07053 Alpha occ. eigenvalues -- -1.00025 -0.99203 -0.96708 -0.96553 -0.92993 Alpha occ. eigenvalues -- -0.91089 -0.89733 -0.88465 -0.86100 -0.84971 Alpha occ. eigenvalues -- -0.83926 -0.82304 -0.81391 -0.75504 -0.73953 Alpha occ. eigenvalues -- -0.72404 -0.71113 -0.70568 -0.70309 -0.68182 Alpha occ. eigenvalues -- -0.67116 -0.66707 -0.63698 -0.63584 -0.61728 Alpha occ. eigenvalues -- -0.61223 -0.60814 -0.59488 -0.58947 -0.57472 Alpha occ. eigenvalues -- -0.56334 -0.55340 -0.55026 -0.54199 -0.53815 Alpha occ. eigenvalues -- -0.53249 -0.52981 -0.51999 -0.51400 -0.51235 Alpha occ. eigenvalues -- -0.50542 -0.50249 -0.50080 -0.49373 -0.49218 Alpha occ. eigenvalues -- -0.48559 -0.47680 -0.47271 -0.46719 -0.45253 Alpha occ. eigenvalues -- -0.45002 -0.44635 -0.44447 -0.43779 -0.43346 Alpha occ. eigenvalues -- -0.42737 -0.42587 -0.42106 -0.41204 -0.40604 Alpha occ. eigenvalues -- -0.40263 -0.39971 -0.36555 -0.35958 -0.35273 Alpha occ. eigenvalues -- -0.34953 -0.34697 -0.34471 -0.32801 -0.32307 Alpha occ. eigenvalues -- -0.32136 -0.29913 -0.28543 Alpha virt. eigenvalues -- -0.02155 0.01342 0.02457 0.03177 0.04457 Alpha virt. eigenvalues -- 0.05804 0.06151 0.08565 0.08673 0.10678 Alpha virt. eigenvalues -- 0.12924 0.13538 0.14803 0.15223 0.15760 Alpha virt. eigenvalues -- 0.16685 0.17364 0.18102 0.18323 0.18938 Alpha virt. eigenvalues -- 0.19936 0.20197 0.20451 0.20819 0.21499 Alpha virt. eigenvalues -- 0.21633 0.22282 0.22700 0.22859 0.23162 Alpha virt. eigenvalues -- 0.23824 0.24388 0.25232 0.25618 0.26338 Alpha virt. eigenvalues -- 0.27551 0.28051 0.28222 0.28878 0.30079 Alpha virt. eigenvalues -- 0.30188 0.31224 0.32031 0.32378 0.33341 Alpha virt. eigenvalues -- 0.34152 0.35187 0.35695 0.35983 0.37061 Alpha virt. eigenvalues -- 0.38119 0.38328 0.39489 0.40299 0.41663 Alpha virt. eigenvalues -- 0.42165 0.44041 0.44597 0.45213 0.45960 Alpha virt. eigenvalues -- 0.48664 0.49216 0.50089 0.51878 0.53106 Alpha virt. eigenvalues -- 0.54146 0.54647 0.54980 0.55832 0.56520 Alpha virt. eigenvalues -- 0.57062 0.57926 0.58297 0.58443 0.59305 Alpha virt. eigenvalues -- 0.59504 0.59978 0.60494 0.61365 0.61639 Alpha virt. eigenvalues -- 0.62057 0.62355 0.62713 0.63538 0.63718 Alpha virt. eigenvalues -- 0.63803 0.64247 0.64452 0.65043 0.65175 Alpha virt. eigenvalues -- 0.65577 0.65796 0.66184 0.67430 0.67843 Alpha virt. eigenvalues -- 0.68728 0.69165 0.70106 0.70622 0.70938 Alpha virt. eigenvalues -- 0.71140 0.71777 0.72220 0.73299 0.73964 Alpha virt. eigenvalues -- 0.75355 0.75685 0.75808 0.77072 0.77652 Alpha virt. eigenvalues -- 0.77969 0.79120 0.79560 0.80805 0.82019 Alpha virt. eigenvalues -- 0.82516 0.82887 0.83499 0.84047 0.84205 Alpha virt. eigenvalues -- 0.84715 0.84990 0.85172 0.85699 0.86822 Alpha virt. eigenvalues -- 0.87335 0.87371 0.87659 0.88195 0.89068 Alpha virt. eigenvalues -- 0.89230 0.89466 0.90162 0.90812 0.91539 Alpha virt. eigenvalues -- 0.92044 0.92354 0.92997 0.93378 0.94168 Alpha virt. eigenvalues -- 0.94559 0.94739 0.95779 0.96238 0.97135 Alpha virt. eigenvalues -- 0.97984 0.98156 0.99282 0.99782 1.00089 Alpha virt. eigenvalues -- 1.01089 1.02051 1.02324 1.03583 1.04208 Alpha virt. eigenvalues -- 1.05605 1.06485 1.07540 1.07678 1.08036 Alpha virt. eigenvalues -- 1.08917 1.10647 1.12504 1.14060 1.15657 Alpha virt. eigenvalues -- 1.16380 1.16814 1.17074 1.17712 1.18835 Alpha virt. eigenvalues -- 1.19760 1.20863 1.22307 1.23057 1.23840 Alpha virt. eigenvalues -- 1.25217 1.25882 1.26621 1.26975 1.28445 Alpha virt. eigenvalues -- 1.28979 1.29548 1.30742 1.33036 1.33752 Alpha virt. eigenvalues -- 1.34140 1.34861 1.35534 1.36993 1.38082 Alpha virt. eigenvalues -- 1.39826 1.40002 1.40739 1.42005 1.42123 Alpha virt. eigenvalues -- 1.43065 1.43275 1.44221 1.44721 1.45044 Alpha virt. eigenvalues -- 1.45230 1.46038 1.46868 1.47193 1.48760 Alpha virt. eigenvalues -- 1.49317 1.49783 1.50419 1.52101 1.53378 Alpha virt. eigenvalues -- 1.53589 1.54932 1.56160 1.56567 1.57149 Alpha virt. eigenvalues -- 1.57792 1.58748 1.58952 1.60251 1.60769 Alpha virt. eigenvalues -- 1.61690 1.63926 1.65735 1.66830 1.68928 Alpha virt. eigenvalues -- 1.70551 1.72969 1.73707 1.74453 1.76127 Alpha virt. eigenvalues -- 1.76582 1.80017 1.81857 1.82152 1.82862 Alpha virt. eigenvalues -- 1.83651 1.84385 1.84993 1.85981 1.86744 Alpha virt. eigenvalues -- 1.87191 1.87396 1.88746 1.89008 1.89983 Alpha virt. eigenvalues -- 1.90307 1.91139 1.92046 1.93180 1.93717 Alpha virt. eigenvalues -- 1.94111 1.94971 1.95560 1.96779 1.97831 Alpha virt. eigenvalues -- 1.98857 1.99018 2.00020 2.00586 2.00782 Alpha virt. eigenvalues -- 2.01138 2.01325 2.01850 2.02334 2.03439 Alpha virt. eigenvalues -- 2.03637 2.04026 2.04379 2.05171 2.05597 Alpha virt. eigenvalues -- 2.07475 2.07987 2.08974 2.10090 2.12077 Alpha virt. eigenvalues -- 2.12519 2.13628 2.13983 2.14238 2.15123 Alpha virt. eigenvalues -- 2.16481 2.17045 2.17549 2.18370 2.18599 Alpha virt. eigenvalues -- 2.18901 2.20755 2.21297 2.22459 2.23000 Alpha virt. eigenvalues -- 2.23818 2.25239 2.28201 2.29131 2.29915 Alpha virt. eigenvalues -- 2.30285 2.31288 2.31933 2.33733 2.34197 Alpha virt. eigenvalues -- 2.34794 2.35181 2.35992 2.36788 2.37259 Alpha virt. eigenvalues -- 2.37825 2.39116 2.39717 2.40056 2.40790 Alpha virt. eigenvalues -- 2.41798 2.42012 2.43241 2.43510 2.44344 Alpha virt. eigenvalues -- 2.46608 2.46692 2.47494 2.47630 2.48386 Alpha virt. eigenvalues -- 2.48488 2.50364 2.51257 2.52028 2.53157 Alpha virt. eigenvalues -- 2.54459 2.55758 2.56039 2.56612 2.57332 Alpha virt. eigenvalues -- 2.57843 2.58367 2.58935 2.60213 2.61051 Alpha virt. eigenvalues -- 2.62768 2.64405 2.64685 2.65081 2.66109 Alpha virt. eigenvalues -- 2.66409 2.67304 2.68710 2.69424 2.70093 Alpha virt. eigenvalues -- 2.70735 2.72067 2.72542 2.73037 2.73384 Alpha virt. eigenvalues -- 2.73807 2.76034 2.76271 2.77528 2.77889 Alpha virt. eigenvalues -- 2.79030 2.80580 2.81876 2.82587 2.83052 Alpha virt. eigenvalues -- 2.84870 2.85145 2.87272 2.88736 2.89210 Alpha virt. eigenvalues -- 2.90321 2.91049 2.92108 2.93697 2.95647 Alpha virt. eigenvalues -- 2.96865 2.98375 2.99124 3.00390 3.01686 Alpha virt. eigenvalues -- 3.03557 3.04468 3.09124 3.11118 3.13125 Alpha virt. eigenvalues -- 3.13341 3.14102 3.15302 3.15859 3.20120 Alpha virt. eigenvalues -- 3.21178 3.24941 3.25170 3.26896 3.28722 Alpha virt. eigenvalues -- 3.30364 3.32216 3.33362 3.36501 3.40357 Alpha virt. eigenvalues -- 3.43253 3.44132 3.45847 3.47135 3.53204 Alpha virt. eigenvalues -- 3.54261 3.55132 3.55692 3.56469 3.58717 Alpha virt. eigenvalues -- 3.59645 3.63830 3.65264 3.83333 3.86994 Alpha virt. eigenvalues -- 3.91405 4.01784 4.09474 4.11341 4.11761 Alpha virt. eigenvalues -- 4.15743 4.16735 4.18990 4.20762 4.21053 Alpha virt. eigenvalues -- 4.24406 4.28476 4.30545 4.32613 4.36655 Alpha virt. eigenvalues -- 4.39393 4.43833 4.46266 4.48683 4.49960 Alpha virt. eigenvalues -- 4.51213 4.53395 4.59005 4.69754 4.70437 Alpha virt. eigenvalues -- 4.74180 4.81831 4.92628 4.97607 5.36584 Alpha virt. eigenvalues -- 5.80574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.317085 -0.000075 0.000000 -0.000371 -0.000009 -0.000003 2 F -0.000075 9.092297 0.000000 0.000020 -0.000013 -0.000001 3 F 0.000000 0.000000 9.081202 0.000000 -0.000000 -0.000000 4 O -0.000371 0.000020 0.000000 8.230066 -0.002636 0.002731 5 N -0.000009 -0.000013 -0.000000 -0.002636 6.656841 0.301686 6 N -0.000003 -0.000001 -0.000000 0.002731 0.301686 6.754254 7 N -0.000000 -0.000000 0.000000 -0.000063 -0.077111 -0.069224 8 N -0.085117 -0.000000 0.000000 -0.016411 -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 0.000363 -0.118911 0.492103 11 C 0.000000 -0.000001 -0.000001 0.000774 0.399861 -0.104029 12 C 0.001313 -0.007804 0.000000 -0.058270 0.251962 -0.050996 13 C 0.001261 0.002621 -0.000030 0.234067 -0.050091 -0.002419 14 C -0.053709 -0.008443 0.000000 -0.046313 0.003772 0.000005 15 C 0.000122 -0.000117 -0.000000 -0.006606 -0.000089 0.000000 16 C 0.322262 0.000296 -0.000000 -0.009895 0.000084 -0.000049 17 C 0.311007 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073633 0.000000 0.000000 0.000439 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004195 0.000000 0.000000 0.000081 -0.000000 -0.000004 21 C 0.000244 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000016 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 -0.000000 -0.000000 -0.000102 0.000000 0.000003 26 C -0.000192 -0.063533 0.003562 -0.050120 -0.003886 -0.000023 27 C 0.000003 0.002794 -0.040550 -0.007610 0.000823 0.000019 28 C 0.000000 -0.000053 0.298772 0.000859 -0.000009 0.000001 29 C 0.000000 0.002795 -0.045472 -0.000003 0.000012 0.000000 30 C -0.000001 -0.043972 0.003294 -0.000065 -0.000001 0.000001 31 C -0.000029 0.288434 0.000111 0.003085 -0.001013 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005365 -0.047758 33 H -0.000000 -0.000090 -0.000000 0.000028 -0.042700 0.003503 34 H 0.000980 0.000001 0.000000 0.286335 -0.000786 0.003325 35 H -0.002291 0.017209 0.000000 0.003555 0.000012 -0.000002 36 H -0.028507 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000033 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000051 -0.000000 0.000000 0.000080 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000999 0.016877 -0.000031 0.000004 42 H -0.000000 -0.000018 -0.001185 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000026 -0.000017 0.000000 0.000000 0.000000 44 H 0.000099 0.016011 -0.000000 0.003308 -0.031631 0.002925 45 H -0.000857 0.000137 -0.000000 -0.002274 -0.033981 0.004937 46 H 0.000132 -0.000005 0.000000 0.012174 -0.000002 -0.000000 47 H 0.002911 -0.000002 0.000000 0.000182 0.000001 0.000000 48 H -0.000240 0.000051 -0.000000 0.000037 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085117 -0.000000 -0.000000 0.000000 0.001313 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007804 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000063 -0.016411 -0.000000 0.000363 0.000774 -0.058270 5 N -0.077111 -0.000002 -0.000000 -0.118911 0.399861 0.251962 6 N -0.069224 -0.000052 -0.000000 0.492103 -0.104029 -0.050996 7 N 6.721962 0.000000 0.000000 0.466582 0.522858 0.005755 8 N 0.000000 6.922683 -0.000000 0.000000 -0.000003 -0.005914 9 N 0.000000 -0.000000 6.658611 -0.000000 -0.000000 0.000000 10 C 0.466582 0.000000 -0.000000 4.666359 -0.118042 0.007657 11 C 0.522858 -0.000003 -0.000000 -0.118042 4.662700 -0.037462 12 C 0.005755 -0.005914 0.000000 0.007657 -0.037462 5.022460 13 C 0.000032 -0.002683 -0.000000 0.000279 -0.003927 0.341516 14 C 0.000000 -0.058311 0.000000 0.000005 0.000121 -0.065651 15 C 0.000000 -0.005087 -0.000000 -0.000000 -0.000000 0.004875 16 C -0.000000 0.427966 0.000000 0.000001 -0.000009 -0.008150 17 C 0.000000 -0.101054 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000002 0.000904 0.000139 0.004904 -0.003089 -0.003449 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000071 0.000000 -0.000000 41 H 0.000009 -0.000027 -0.000017 0.000061 0.000003 0.000003 42 H -0.005364 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550720 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.547775 -0.020680 -0.000012 -0.000000 -0.000006 45 H -0.000000 -0.020680 0.544173 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000012 -0.000010 0.569146 -0.027462 -0.026256 47 H -0.000000 -0.000000 -0.000003 -0.027462 0.576485 -0.026642 48 H -0.000000 -0.000006 -0.000004 -0.026256 -0.026642 0.571139 Mulliken charges: 1 1 S 0.283332 2 F -0.298498 3 F -0.298688 4 O -0.594290 5 N -0.257517 6 N -0.290912 7 N -0.499222 8 N -0.509166 9 N -0.498890 10 C 0.196408 11 C 0.273590 12 C -0.076845 13 C 0.268758 14 C -0.120702 15 C -0.309908 16 C 0.085739 17 C -0.342724 18 C 0.254415 19 C 0.235099 20 C 0.096131 21 C -0.134748 22 C -0.093595 23 C 0.079687 24 C -0.090312 25 C -0.125835 26 C -0.011466 27 C -0.163335 28 C 0.344340 29 C -0.148605 30 C -0.137655 31 C 0.304799 32 H 0.132042 33 H 0.159896 34 H 0.337122 35 H 0.135333 36 H 0.175964 37 H 0.127890 38 H 0.139717 39 H 0.138736 40 H 0.133285 41 H 0.141655 42 H 0.136128 43 H 0.139360 44 H 0.154791 45 H 0.154006 46 H 0.127583 47 H 0.122358 48 H 0.124750 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.283332 2 F -0.298498 3 F -0.298688 4 O -0.257168 5 N -0.257517 6 N -0.290912 7 N -0.499222 8 N -0.509166 9 N -0.498890 10 C 0.328450 11 C 0.433486 12 C 0.231952 13 C 0.268758 14 C 0.014630 15 C 0.064783 16 C 0.085739 17 C -0.166761 18 C 0.254415 19 C 0.235099 20 C 0.096131 21 C -0.006858 22 C 0.046122 23 C 0.079687 24 C 0.048424 25 C 0.007450 26 C -0.011466 27 C -0.021680 28 C 0.344340 29 C -0.012477 30 C 0.001705 31 C 0.304799 Electronic spatial extent (au): = 99887.5842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9541 Y= 0.8848 Z= -3.1556 Tot= 11.4339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.2538 YY= -188.7264 ZZ= -231.1089 XY= -89.4327 XZ= -83.1586 YZ= -7.2601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4426 YY= 17.9700 ZZ= -24.4125 XY= -89.4327 XZ= -83.1586 YZ= -7.2601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.5006 YYY= -4962.0422 ZZZ= -3871.6170 XYY= -929.7845 XXY= -1673.7968 XXZ= -1205.2779 XZZ= -936.3852 YZZ= -1554.4784 YYZ= -1188.9797 XYZ= -517.1449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4092.6997 YYYY= -91188.5498 ZZZZ= -58510.2214 XXXY= -2157.7551 XXXZ= -2769.9982 YYYX= -10933.6572 YYYZ= -26787.6089 ZZZX= -11804.1910 ZZZY= -23823.9585 XXYY= -16088.2936 XXZZ= -10798.6725 YYZZ= -21538.3823 XXYZ= -8438.2764 YYXZ= -4618.7370 ZZXY= -5039.5721 N-N= 3.121864083636D+03 E-N=-1.044414248349D+04 KE= 1.781628901255D+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 0.001088982 -0.000604573 0.000585800 2 9 0.001409312 -0.000439749 -0.000666017 3 9 0.003139480 -0.000952956 -0.001705040 4 8 0.003684534 0.000039826 0.000905813 5 7 0.001556562 0.002267509 -0.002165090 6 7 0.000806959 0.001369890 -0.001240763 7 7 0.003021790 0.000122681 0.001355761 8 7 0.002247653 0.000186557 -0.000631202 9 7 0.001219455 -0.000632111 0.001024377 10 6 0.002626612 0.000120261 0.001745012 11 6 -0.005603416 -0.002870021 -0.000285951 12 6 -0.002915417 -0.001094458 -0.000204399 13 6 -0.002446993 0.000804130 -0.000989299 14 6 -0.000047735 0.000412829 0.000132880 15 6 0.000185358 0.000228082 -0.000194516 16 6 -0.001948797 0.000499228 0.000231437 17 6 -0.000106797 -0.000028411 -0.000127457 18 6 -0.000536221 0.000293967 -0.000076537 19 6 -0.001802833 0.001004519 -0.001677813 20 6 -0.000397284 0.000017097 -0.000275389 21 6 -0.000792811 0.000525759 0.000930533 22 6 -0.000179996 -0.000070849 0.001500019 23 6 -0.000300396 0.000159739 -0.000202344 24 6 0.001648024 -0.000578650 -0.000783910 25 6 0.000573972 -0.000094921 -0.000266590 26 6 -0.000174327 0.000231724 0.000480285 27 6 0.000587997 0.000202335 -0.000456216 28 6 -0.003777311 0.001071878 0.002288412 29 6 0.000500623 -0.000138340 -0.000325335 30 6 -0.000147067 0.000022314 0.000025166 31 6 -0.001014189 0.000328853 0.000497532 32 1 0.000365349 0.000015880 0.000256694 33 1 -0.000300217 -0.000122465 0.000350133 34 1 -0.001818970 -0.001552425 0.000665589 35 1 0.000399186 -0.000358483 0.000149989 36 1 -0.000399587 0.000171315 0.000065774 37 1 0.000229528 -0.000343882 0.000139224 38 1 -0.000546627 0.000226977 -0.000150301 39 1 -0.000134603 0.000029504 -0.000459018 40 1 0.000333910 -0.000310632 0.000100053 41 1 -0.000062636 -0.000185233 -0.000493855 42 1 -0.000388824 0.000166601 -0.000048725 43 1 0.000239003 -0.000019086 -0.000215741 44 1 0.000511022 -0.000224763 0.000520091 45 1 -0.000491990 0.000225065 -0.000364089 46 1 -0.000046180 -0.000440060 0.000071664 47 1 0.000230476 0.000353318 0.000040359 48 1 -0.000224561 -0.000035772 -0.000057003 ------------------------------------------------------------------- Cartesian Forces: Max 0.005603416 RMS 0.001146316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004850988 RMS 0.000726504 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00304 0.00430 0.00679 Eigenvalues --- 0.01104 0.01114 0.01243 0.01460 0.01626 Eigenvalues --- 0.01626 0.01657 0.01685 0.01715 0.01811 Eigenvalues --- 0.02035 0.02122 0.02128 0.02177 0.02183 Eigenvalues --- 0.02203 0.02212 0.02213 0.02222 0.02238 Eigenvalues --- 0.02241 0.02243 0.02253 0.02265 0.02269 Eigenvalues --- 0.02273 0.02285 0.02298 0.02302 0.02384 Eigenvalues --- 0.02478 0.02541 0.02574 0.03984 0.04216 Eigenvalues --- 0.04666 0.04988 0.05380 0.05556 0.05619 Eigenvalues --- 0.05813 0.05952 0.07287 0.09570 0.12869 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16277 Eigenvalues --- 0.16670 0.17328 0.17845 0.22000 0.22026 Eigenvalues --- 0.22382 0.22968 0.23133 0.23501 0.23680 Eigenvalues --- 0.23973 0.24000 0.24603 0.24977 0.24994 Eigenvalues --- 0.24994 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26502 0.27441 0.28970 Eigenvalues --- 0.29854 0.30993 0.31701 0.32903 0.34523 Eigenvalues --- 0.34550 0.34661 0.34712 0.34743 0.34839 Eigenvalues --- 0.35304 0.35474 0.35531 0.35534 0.35578 Eigenvalues --- 0.35618 0.35648 0.35828 0.35916 0.35929 Eigenvalues --- 0.36110 0.38982 0.40279 0.42179 0.42771 Eigenvalues --- 0.43203 0.43551 0.45185 0.46063 0.46065 Eigenvalues --- 0.47023 0.47085 0.47177 0.47231 0.47426 Eigenvalues --- 0.48240 0.48380 0.48591 0.49945 0.51853 Eigenvalues --- 0.52622 0.53159 0.54184 0.56910 0.59043 Eigenvalues --- 0.62561 0.64676 1.29989 RFO step: Lambda=-8.21616351D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05534248 RMS(Int)= 0.00059981 Iteration 2 RMS(Cart)= 0.00103229 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00059 0.00000 -0.00189 -0.00189 3.28279 R2 3.25005 -0.00082 0.00000 -0.00260 -0.00260 3.24745 R3 2.56806 -0.00160 0.00000 -0.00301 -0.00301 2.56504 R4 2.53473 0.00368 0.00000 0.00646 0.00646 2.54119 R5 2.65062 0.00264 0.00000 0.00584 0.00584 2.65646 R6 1.84008 0.00141 0.00000 0.00268 0.00268 1.84276 R7 2.55446 0.00175 0.00000 0.00286 0.00286 2.55731 R8 2.54578 -0.00308 0.00000 -0.00574 -0.00574 2.54004 R9 2.72961 0.00259 0.00000 0.00663 0.00663 2.73624 R10 2.48877 0.00030 0.00000 0.00052 0.00052 2.48930 R11 2.56688 0.00014 0.00000 0.00062 0.00062 2.56749 R12 2.48499 0.00485 0.00000 0.00782 0.00782 2.49281 R13 2.45441 0.00091 0.00000 0.00141 0.00141 2.45583 R14 2.61004 0.00053 0.00000 0.00117 0.00117 2.61121 R15 2.18581 0.00171 0.00000 0.00132 0.00132 2.18713 R16 2.04193 0.00045 0.00000 0.00124 0.00124 2.04316 R17 2.04214 -0.00014 0.00000 -0.00039 -0.00039 2.04175 R18 2.93377 -0.00017 0.00000 -0.00061 -0.00061 2.93317 R19 2.06095 -0.00066 0.00000 -0.00189 -0.00189 2.05906 R20 2.05937 -0.00034 0.00000 -0.00096 -0.00096 2.05841 R21 2.95536 -0.00091 0.00000 -0.00343 -0.00343 2.95194 R22 2.88256 0.00070 0.00000 0.00233 0.00233 2.88488 R23 2.90065 -0.00000 0.00000 -0.00001 -0.00001 2.90064 R24 2.84695 -0.00022 0.00000 -0.00069 -0.00069 2.84626 R25 2.06457 -0.00055 0.00000 -0.00160 -0.00160 2.06297 R26 2.06145 0.00021 0.00000 0.00061 0.00061 2.06206 R27 2.06412 -0.00038 0.00000 -0.00109 -0.00109 2.06303 R28 2.06228 0.00005 0.00000 0.00014 0.00014 2.06242 R29 2.57674 0.00015 0.00000 0.00026 0.00026 2.57700 R30 2.03909 0.00022 0.00000 0.00062 0.00062 2.03971 R31 2.78484 -0.00014 0.00000 -0.00041 -0.00041 2.78444 R32 2.71176 -0.00095 0.00000 -0.00235 -0.00235 2.70942 R33 2.64196 0.00105 0.00000 0.00227 0.00227 2.64423 R34 2.64039 0.00126 0.00000 0.00271 0.00271 2.64310 R35 2.61446 -0.00022 0.00000 -0.00045 -0.00045 2.61401 R36 2.04912 -0.00027 0.00000 -0.00077 -0.00077 2.04835 R37 2.64078 0.00104 0.00000 0.00227 0.00227 2.64305 R38 2.04817 -0.00006 0.00000 -0.00017 -0.00017 2.04800 R39 2.63924 0.00084 0.00000 0.00181 0.00182 2.64106 R40 2.61636 -0.00036 0.00000 -0.00075 -0.00075 2.61561 R41 2.04822 0.00004 0.00000 0.00012 0.00012 2.04833 R42 2.04636 -0.00005 0.00000 -0.00014 -0.00014 2.04621 R43 2.63086 0.00061 0.00000 0.00132 0.00132 2.63217 R44 2.63138 0.00004 0.00000 0.00012 0.00012 2.63149 R45 2.61581 -0.00023 0.00000 -0.00049 -0.00049 2.61532 R46 2.04351 -0.00014 0.00000 -0.00039 -0.00039 2.04312 R47 2.61453 -0.00018 0.00000 -0.00042 -0.00042 2.61411 R48 2.62480 -0.00024 0.00000 -0.00054 -0.00054 2.62426 R49 2.04683 0.00006 0.00000 0.00016 0.00016 2.04699 R50 2.61140 0.00023 0.00000 0.00049 0.00049 2.61189 R51 2.04747 -0.00011 0.00000 -0.00030 -0.00030 2.04717 A1 1.56052 0.00035 0.00000 0.00087 0.00087 1.56140 A2 1.87404 -0.00181 0.00000 -0.01128 -0.01128 1.86276 A3 1.90944 -0.00045 0.00000 -0.00266 -0.00266 1.90678 A4 2.10201 0.00173 0.00000 0.00734 0.00734 2.10935 A5 2.27093 -0.00128 0.00000 -0.00466 -0.00466 2.26628 A6 1.78823 0.00225 0.00000 0.00831 0.00832 1.79655 A7 1.78706 0.00085 0.00000 0.00528 0.00528 1.79233 A8 1.96226 -0.00100 0.00000 -0.00347 -0.00346 1.95880 A9 2.01023 -0.00230 0.00000 -0.00948 -0.00948 2.00076 A10 2.12337 0.00113 0.00000 0.00459 0.00459 2.12796 A11 2.14956 0.00118 0.00000 0.00490 0.00490 2.15445 A12 1.92981 -0.00035 0.00000 -0.00144 -0.00145 1.92836 A13 2.14564 -0.00021 0.00000 -0.00172 -0.00171 2.14393 A14 2.20772 0.00057 0.00000 0.00314 0.00314 2.21086 A15 1.96745 -0.00098 0.00000 -0.00404 -0.00405 1.96340 A16 1.90700 -0.00013 0.00000 -0.00409 -0.00409 1.90291 A17 1.84983 0.00077 0.00000 0.00733 0.00733 1.85716 A18 1.92221 0.00064 0.00000 0.00230 0.00229 1.92449 A19 1.91647 0.00009 0.00000 0.00175 0.00175 1.91822 A20 1.89859 -0.00038 0.00000 -0.00317 -0.00317 1.89543 A21 1.92119 0.00000 0.00000 -0.00366 -0.00371 1.91748 A22 1.92370 -0.00083 0.00000 -0.00858 -0.00863 1.91508 A23 1.86440 0.00067 0.00000 0.00904 0.00906 1.87346 A24 1.91516 -0.00006 0.00000 -0.00373 -0.00377 1.91139 A25 1.91163 -0.00040 0.00000 0.00047 0.00048 1.91212 A26 1.92723 0.00062 0.00000 0.00679 0.00680 1.93403 A27 1.94406 0.00054 0.00000 0.00108 0.00106 1.94512 A28 1.93430 -0.00148 0.00000 -0.01154 -0.01154 1.92277 A29 1.88282 0.00044 0.00000 0.00527 0.00528 1.88810 A30 1.90901 0.00060 0.00000 0.00104 0.00102 1.91004 A31 1.90382 -0.00046 0.00000 0.00044 0.00043 1.90424 A32 1.88862 0.00037 0.00000 0.00401 0.00402 1.89265 A33 1.91899 0.00045 0.00000 0.00359 0.00359 1.92258 A34 1.93020 -0.00043 0.00000 -0.00392 -0.00392 1.92628 A35 1.93257 0.00010 0.00000 0.00102 0.00101 1.93358 A36 1.89841 -0.00011 0.00000 -0.00152 -0.00151 1.89690 A37 1.89325 -0.00002 0.00000 0.00225 0.00224 1.89548 A38 1.88953 0.00001 0.00000 -0.00143 -0.00144 1.88809 A39 1.98287 0.00032 0.00000 0.00150 0.00149 1.98437 A40 2.13324 0.00120 0.00000 0.00479 0.00477 2.13800 A41 2.16676 -0.00152 0.00000 -0.00603 -0.00605 2.16071 A42 1.92869 -0.00017 0.00000 -0.00105 -0.00105 1.92763 A43 2.11296 -0.00029 0.00000 -0.00175 -0.00175 2.11121 A44 2.24124 0.00046 0.00000 0.00290 0.00289 2.24413 A45 1.99036 0.00050 0.00000 0.00215 0.00214 1.99251 A46 2.08556 -0.00016 0.00000 -0.00068 -0.00068 2.08488 A47 2.20715 -0.00035 0.00000 -0.00142 -0.00143 2.20573 A48 2.11470 -0.00040 0.00000 -0.00164 -0.00164 2.11306 A49 2.09345 -0.00010 0.00000 -0.00047 -0.00047 2.09298 A50 2.07503 0.00050 0.00000 0.00212 0.00212 2.07715 A51 2.10851 -0.00032 0.00000 -0.00127 -0.00127 2.10725 A52 2.09567 0.00045 0.00000 0.00248 0.00248 2.09815 A53 2.07882 -0.00013 0.00000 -0.00116 -0.00116 2.07766 A54 2.09188 -0.00057 0.00000 -0.00238 -0.00238 2.08949 A55 2.10216 -0.00033 0.00000 -0.00265 -0.00265 2.09951 A56 2.08910 0.00090 0.00000 0.00504 0.00504 2.09415 A57 2.09458 -0.00043 0.00000 -0.00178 -0.00178 2.09280 A58 2.09797 -0.00080 0.00000 -0.00328 -0.00328 2.09469 A59 2.09063 0.00123 0.00000 0.00506 0.00506 2.09569 A60 2.09347 -0.00088 0.00000 -0.00385 -0.00385 2.08962 A61 2.08903 0.00092 0.00000 0.00492 0.00492 2.09396 A62 2.10068 -0.00004 0.00000 -0.00107 -0.00107 2.09961 A63 2.10678 0.00005 0.00000 0.00034 0.00034 2.10712 A64 2.08043 0.00043 0.00000 0.00267 0.00267 2.08310 A65 2.09596 -0.00048 0.00000 -0.00302 -0.00302 2.09294 A66 2.10358 0.00095 0.00000 0.00371 0.00371 2.10729 A67 2.13583 -0.00032 0.00000 -0.00134 -0.00135 2.13449 A68 2.04359 -0.00063 0.00000 -0.00233 -0.00233 2.04126 A69 2.09236 0.00003 0.00000 0.00023 0.00022 2.09259 A70 2.08746 0.00038 0.00000 0.00235 0.00235 2.08981 A71 2.10334 -0.00041 0.00000 -0.00254 -0.00255 2.10079 A72 2.07182 -0.00062 0.00000 -0.00244 -0.00244 2.06938 A73 2.07422 0.00013 0.00000 0.00058 0.00058 2.07480 A74 2.13715 0.00049 0.00000 0.00186 0.00186 2.13901 A75 2.06415 -0.00035 0.00000 -0.00170 -0.00170 2.06244 A76 2.09424 0.00060 0.00000 0.00352 0.00352 2.09776 A77 2.12480 -0.00026 0.00000 -0.00182 -0.00182 2.12298 A78 2.07865 0.00007 0.00000 0.00028 0.00028 2.07893 A79 2.12529 -0.00034 0.00000 -0.00206 -0.00206 2.12322 A80 2.07925 0.00028 0.00000 0.00178 0.00178 2.08103 A81 2.07981 -0.00044 0.00000 -0.00182 -0.00182 2.07799 A82 2.05290 0.00005 0.00000 0.00016 0.00016 2.05305 A83 2.15047 0.00039 0.00000 0.00166 0.00166 2.15213 A84 3.13959 0.00013 0.00000 0.00750 0.00750 3.14709 A85 3.14457 -0.00015 0.00000 -0.00876 -0.00876 3.13580 D1 -0.00123 -0.00003 0.00000 -0.00286 -0.00286 -0.00410 D2 3.11466 0.00009 0.00000 0.00800 0.00804 3.12271 D3 0.00742 0.00002 0.00000 0.00174 0.00174 0.00916 D4 -3.11022 -0.00007 0.00000 -0.00225 -0.00224 -3.11247 D5 1.17304 0.00087 0.00000 0.05474 0.05476 1.22779 D6 -0.94187 0.00148 0.00000 0.06736 0.06733 -0.87453 D7 -3.03606 0.00079 0.00000 0.05858 0.05859 -2.97747 D8 0.00367 0.00000 0.00000 -0.00022 -0.00023 0.00345 D9 3.10638 -0.00003 0.00000 0.00017 0.00017 3.10655 D10 -0.00550 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-0.00177 0.00959 D29 3.13798 0.00003 0.00000 0.00096 0.00097 3.13895 D30 0.87194 0.00098 0.00000 0.06392 0.06392 0.93587 D31 2.99195 -0.00009 0.00000 0.04847 0.04847 3.04042 D32 -1.17297 0.00039 0.00000 0.05480 0.05480 -1.11817 D33 3.00668 0.00058 0.00000 0.05750 0.05750 3.06417 D34 -1.15650 -0.00048 0.00000 0.04205 0.04205 -1.11445 D35 0.96176 -0.00000 0.00000 0.04838 0.04838 1.01013 D36 -1.18614 0.00057 0.00000 0.05612 0.05612 -1.13002 D37 0.93387 -0.00050 0.00000 0.04067 0.04067 0.97454 D38 3.05213 -0.00002 0.00000 0.04700 0.04700 3.09912 D39 -1.03220 -0.00052 0.00000 -0.02788 -0.02787 -1.06007 D40 1.09747 -0.00042 0.00000 -0.03388 -0.03385 1.06362 D41 -3.12107 -0.00055 0.00000 -0.03241 -0.03240 3.12972 D42 3.13249 0.00005 0.00000 -0.01537 -0.01539 3.11710 D43 -1.02102 0.00015 0.00000 -0.02137 -0.02137 -1.04240 D44 1.04362 0.00001 0.00000 -0.01990 -0.01992 1.02370 D45 1.02362 0.00018 0.00000 -0.01788 -0.01789 1.00573 D46 -3.12989 0.00028 0.00000 -0.02388 -0.02387 3.12942 D47 -1.06524 0.00015 0.00000 -0.02241 -0.02242 -1.08767 D48 -0.02402 -0.00000 0.00000 0.02421 0.02423 0.00020 D49 3.13876 -0.00003 0.00000 0.02206 0.02207 -3.12235 D50 2.05626 0.00017 0.00000 0.02530 0.02530 2.08156 D51 -1.06414 0.00015 0.00000 0.02315 0.02315 -1.04099 D52 -2.11596 0.00024 0.00000 0.02529 0.02527 -2.09069 D53 1.04683 0.00021 0.00000 0.02313 0.02312 1.06995 D54 0.99416 -0.00039 0.00000 0.00222 0.00222 0.99638 D55 3.09096 -0.00050 0.00000 0.00015 0.00015 3.09110 D56 -1.09771 -0.00071 0.00000 -0.00354 -0.00355 -1.10126 D57 -1.15008 0.00071 0.00000 0.01539 0.01540 -1.13467 D58 0.94672 0.00060 0.00000 0.01332 0.01333 0.96005 D59 3.04123 0.00039 0.00000 0.00963 0.00964 3.05087 D60 3.07053 0.00019 0.00000 0.00968 0.00968 3.08022 D61 -1.11585 0.00007 0.00000 0.00761 0.00761 -1.10825 D62 0.97866 -0.00014 0.00000 0.00392 0.00392 0.98258 D63 2.37697 0.00009 0.00000 0.02718 0.02717 2.40414 D64 -0.79307 0.00025 0.00000 0.03933 0.03932 -0.75374 D65 -1.75618 0.00018 0.00000 0.02153 0.02154 -1.73464 D66 1.35696 0.00035 0.00000 0.03369 0.03369 1.39065 D67 0.31586 0.00018 0.00000 0.02498 0.02499 0.34085 D68 -2.85418 0.00035 0.00000 0.03714 0.03714 -2.81704 D69 -0.01204 -0.00002 0.00000 -0.00042 -0.00042 -0.01247 D70 -3.13743 -0.00006 0.00000 -0.00339 -0.00340 -3.14083 D71 3.10336 0.00007 0.00000 0.00386 0.00386 3.10722 D72 -0.02203 0.00002 0.00000 0.00088 0.00089 -0.02114 D73 2.84289 -0.00002 0.00000 -0.00043 -0.00043 2.84246 D74 -0.30290 0.00002 0.00000 0.00151 0.00151 -0.30139 D75 -0.31570 0.00003 0.00000 0.00271 0.00271 -0.31299 D76 2.82169 0.00007 0.00000 0.00465 0.00465 2.82634 D77 3.12498 0.00006 0.00000 0.00280 0.00280 3.12778 D78 -0.03731 0.00013 0.00000 0.00591 0.00591 -0.03140 D79 -0.01245 0.00002 0.00000 0.00088 0.00088 -0.01157 D80 3.10844 0.00009 0.00000 0.00400 0.00400 3.11244 D81 -3.12799 -0.00006 0.00000 -0.00312 -0.00312 -3.13111 D82 0.00774 -0.00010 0.00000 -0.00477 -0.00477 0.00297 D83 0.00950 -0.00003 0.00000 -0.00124 -0.00124 0.00826 D84 -3.13796 -0.00007 0.00000 -0.00288 -0.00288 -3.14084 D85 0.00644 0.00001 0.00000 0.00045 0.00045 0.00690 D86 3.13831 0.00003 0.00000 0.00127 0.00127 3.13958 D87 -3.11464 -0.00007 0.00000 -0.00267 -0.00267 -3.11732 D88 0.01723 -0.00004 0.00000 -0.00185 -0.00185 0.01537 D89 3.14143 -0.00004 0.00000 -0.00155 -0.00155 3.13988 D90 0.00265 -0.00003 0.00000 -0.00146 -0.00146 0.00120 D91 0.00949 -0.00005 0.00000 -0.00232 -0.00232 0.00716 D92 -3.12929 -0.00005 0.00000 -0.00223 -0.00223 -3.13152 D93 3.13886 0.00003 0.00000 0.00120 0.00120 3.14005 D94 -0.00076 0.00006 0.00000 0.00283 0.00283 0.00206 D95 -0.00556 0.00002 0.00000 0.00111 0.00111 -0.00445 D96 3.13800 0.00006 0.00000 0.00274 0.00274 3.14074 D97 -0.00059 0.00001 0.00000 0.00025 0.00025 -0.00035 D98 -3.13627 0.00004 0.00000 0.00189 0.00188 -3.13439 D99 3.13901 -0.00003 0.00000 -0.00139 -0.00138 3.13763 D100 0.00334 0.00001 0.00000 0.00026 0.00026 0.00359 D101 -3.12329 -0.00003 0.00000 -0.00184 -0.00184 -3.12513 D102 0.01154 0.00012 0.00000 0.00457 0.00458 0.01612 D103 -0.00180 -0.00000 0.00000 0.00021 0.00021 -0.00160 D104 3.13303 0.00015 0.00000 0.00662 0.00663 3.13966 D105 -0.01582 0.00009 0.00000 0.00388 0.00388 -0.01194 D106 3.12174 0.00005 0.00000 0.00195 0.00195 3.12369 D107 -3.13691 0.00004 0.00000 0.00173 0.00174 -3.13517 D108 0.00066 0.00000 0.00000 -0.00020 -0.00020 0.00046 D109 -3.13993 -0.00003 0.00000 -0.00137 -0.00137 -3.14130 D110 0.00179 -0.00000 0.00000 -0.00017 -0.00017 0.00162 D111 0.00849 -0.00018 0.00000 -0.00786 -0.00786 0.00063 D112 -3.13298 -0.00015 0.00000 -0.00666 -0.00665 -3.13963 D113 3.14122 0.00003 0.00000 0.00131 0.00131 -3.14065 D114 -0.00179 0.00005 0.00000 0.00186 0.00186 0.00007 D115 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00039 D116 3.13968 0.00001 0.00000 0.00065 0.00065 3.14033 D117 -0.00068 -0.00000 0.00000 -0.00008 -0.00008 -0.00076 D118 -3.14119 -0.00002 0.00000 -0.00082 -0.00082 3.14117 D119 -3.14083 -0.00002 0.00000 -0.00065 -0.00064 -3.14147 D120 0.00184 -0.00003 0.00000 -0.00138 -0.00138 0.00046 D121 3.13822 -0.00004 0.00000 -0.00177 -0.00178 3.13645 D122 0.00060 0.00000 0.00000 0.00014 0.00014 0.00073 D123 -0.00442 -0.00002 0.00000 -0.00106 -0.00106 -0.00548 D124 3.14114 0.00002 0.00000 0.00085 0.00085 -3.14119 Item Value Threshold Converged? Maximum Force 0.004851 0.000002 NO RMS Force 0.000727 0.000001 NO Maximum Displacement 0.226069 0.000006 NO RMS Displacement 0.055326 0.000004 NO Predicted change in Energy=-4.325574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998349 7.884488 6.660206 2 9 0 -1.966694 10.865823 2.833450 3 9 0 2.366237 9.356361 -0.044350 4 8 0 1.046784 8.387547 4.476550 5 7 0 1.110452 11.165048 5.106578 6 7 0 2.110767 10.884175 5.973657 7 7 0 2.725375 12.545244 4.582139 8 7 0 -0.500740 7.384664 6.477629 9 7 0 3.815209 4.333324 11.972774 10 6 0 3.052869 11.735351 5.622703 11 6 0 1.500243 12.155880 4.286213 12 6 0 -0.123145 10.407115 5.125146 13 6 0 -0.078317 9.176506 4.180261 14 6 0 -1.378599 8.330401 4.363358 15 6 0 -1.396369 7.117892 3.422304 16 6 0 -1.495412 7.859851 5.789370 17 6 0 -2.201995 7.202303 8.021676 18 6 0 -0.878862 7.010591 7.752952 19 6 0 3.018099 4.785464 11.265872 20 6 0 0.126506 6.446485 8.670615 21 6 0 -0.107088 6.386133 10.048925 22 6 0 0.834783 5.840282 10.902373 23 6 0 2.038119 5.350157 10.384719 24 6 0 2.287038 5.413638 9.010945 25 6 0 1.336017 5.958334 8.165572 26 6 0 0.063662 9.646931 2.734892 27 6 0 1.168344 9.277401 1.971177 28 6 0 1.289107 9.729827 0.668837 29 6 0 0.346846 10.550650 0.075544 30 6 0 -0.759077 10.928226 0.825784 31 6 0 -0.877028 10.473371 2.125607 32 1 0 4.004118 11.778430 6.134810 33 1 0 0.865768 12.556761 3.508972 34 1 0 0.876845 7.969800 5.341139 35 1 0 -2.235022 8.969211 4.139258 36 1 0 -2.746739 6.966785 8.923243 37 1 0 -1.026079 6.783372 10.464358 38 1 0 0.647186 5.798865 11.968961 39 1 0 3.220489 5.034036 8.611600 40 1 0 1.522850 6.002950 7.099937 41 1 0 1.927405 8.638181 2.400319 42 1 0 0.480464 10.883284 -0.946641 43 1 0 -1.530869 11.569542 0.417584 44 1 0 -0.947891 11.064042 4.850405 45 1 0 -0.267644 10.079705 6.153939 46 1 0 -0.513123 6.499294 3.589380 47 1 0 -2.286679 6.511710 3.600393 48 1 0 -1.405222 7.437577 2.378827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959509 0.000000 3 F 8.711846 5.416133 0.000000 4 O 4.624340 4.233519 4.808128 0.000000 5 N 5.482525 3.837379 5.601822 2.848772 0.000000 6 N 5.964272 5.146546 6.214169 3.099442 1.353273 7 N 7.668248 5.281466 5.630484 4.485004 2.188139 8 N 2.553666 5.248575 7.392115 2.721199 4.332093 9 N 9.341238 12.634524 13.105026 8.960708 10.056481 10 C 7.247261 5.807927 6.184380 4.067658 2.089166 11 C 6.642135 3.974219 5.228865 3.800288 1.344129 12 C 4.121511 2.976736 5.833077 2.422409 1.447953 13 C 4.043021 2.869436 4.884213 1.405737 2.495102 14 C 2.845687 3.019080 5.874035 2.428695 3.844864 15 C 3.692969 3.836536 5.584411 2.948297 5.049793 16 C 1.737176 4.242103 7.154311 2.909419 4.263925 17 C 1.718475 6.355662 9.516801 4.952504 5.930721 18 C 2.539688 6.344107 8.765342 4.042145 5.312267 19 C 8.186193 11.529297 12.216348 7.934481 9.070563 20 C 3.984259 7.614758 9.456976 4.712199 5.994610 21 C 4.699774 8.694185 10.808043 6.032283 6.981921 22 C 6.071874 9.910190 11.599091 6.915541 7.875301 23 C 6.757281 10.172648 11.176888 6.716766 7.907736 24 C 6.290182 9.272648 9.876725 5.562652 7.050330 25 C 4.976236 7.963848 8.944873 4.426467 6.043028 26 C 5.281118 2.370181 3.620838 2.363461 3.004221 27 C 6.425615 3.618710 2.345961 2.661486 3.660232 28 C 7.595001 4.071397 1.344739 4.044640 4.667475 29 C 7.852166 3.613564 2.349178 4.953562 5.125610 30 C 6.951198 2.343705 3.604924 4.800445 4.677223 31 C 5.636036 1.357362 4.058965 3.684922 3.648929 32 H 8.029531 6.883489 6.836015 4.795179 3.131581 33 H 6.833140 3.367260 5.011992 4.283844 2.132857 34 H 4.094428 4.770867 5.757112 0.975144 3.212351 35 H 2.848590 2.318248 6.230895 3.349978 4.116991 36 H 2.454959 7.273002 10.595769 6.015186 6.860778 37 H 4.424238 8.705281 11.338475 6.536359 7.243594 38 H 6.769242 10.768659 12.646366 7.937077 8.723694 39 H 7.113857 9.711006 9.712760 5.750623 7.370668 40 H 4.916786 7.350331 7.937097 3.577024 5.548946 41 H 6.555741 4.507105 2.585491 2.269151 3.791610 42 H 8.885890 4.503107 2.588776 5.996701 6.092433 43 H 7.396177 2.553736 4.505440 5.765812 5.396930 44 H 4.193962 2.268338 6.152905 3.358887 2.076681 45 H 3.540061 3.811877 6.773429 2.721168 2.043057 46 H 4.186297 4.663783 5.445873 2.604971 5.167896 47 H 3.428330 4.432707 6.559407 3.924077 5.955052 48 H 4.589988 3.503542 4.876210 3.363810 5.259590 6 7 8 9 10 6 N 0.000000 7 N 2.252381 0.000000 8 N 4.395513 6.374347 0.000000 9 N 9.044787 11.101570 7.624612 0.000000 10 C 1.317280 1.358658 5.682211 9.782360 0.000000 11 C 2.199419 1.319138 5.618785 11.208687 2.091338 12 C 2.436785 3.602849 3.332717 9.964516 3.478338 13 C 3.305222 4.401204 2.943984 9.966906 4.293327 14 C 4.614163 5.886881 2.476933 10.042683 5.728660 15 C 5.744066 6.913042 3.195048 10.393503 6.779263 16 C 4.710098 6.420697 1.299567 8.881080 5.977803 17 C 6.029136 8.040921 2.304692 7.749127 7.342833 18 C 5.206575 7.326457 1.381794 6.856309 6.505369 19 C 8.125580 10.245592 6.485779 1.157379 8.952513 20 C 5.559133 7.788750 2.466334 5.382958 6.769451 21 C 6.462125 8.708803 3.729099 4.826969 7.628296 22 C 7.166674 9.406179 4.873098 3.507082 8.218677 23 C 7.077294 9.268847 5.084326 2.591123 8.029771 24 C 6.259629 8.406323 4.251392 3.503544 7.213233 25 C 5.446892 7.626185 2.873541 4.825126 6.541230 26 C 4.026290 4.347097 4.409591 11.298097 4.651485 27 C 4.414717 4.463212 5.164921 11.466549 4.788172 28 C 5.490789 5.030245 6.515014 12.778201 5.627946 29 C 6.165257 5.472221 7.192257 13.864658 6.284668 30 C 5.893941 5.372741 6.675846 13.735800 6.180033 31 C 4.889087 4.827475 5.349935 12.517347 5.409840 32 H 2.100105 2.152667 6.302099 9.462934 1.081196 33 H 3.228349 2.147081 6.118076 12.163883 3.150552 34 H 3.227417 4.992778 1.879291 8.113971 4.358180 35 H 5.090972 6.131044 3.314590 10.929809 6.149304 36 H 6.902273 8.939151 3.346664 7.700255 8.201722 37 H 6.842717 9.048374 4.065899 5.631708 8.037508 38 H 7.996632 10.217517 5.829856 3.490587 9.016883 39 H 6.512630 8.538146 4.891506 3.484564 7.339566 40 H 5.043858 7.112453 2.528105 5.638006 6.114213 41 H 4.224554 4.545573 4.908325 10.664309 4.609001 42 H 7.109741 6.194283 8.265767 14.863842 7.106305 43 H 6.678413 6.034163 7.436298 14.644652 6.937681 44 H 3.263348 3.969737 4.047917 10.895771 4.129550 45 H 2.517243 4.184209 2.724400 9.140537 3.748223 46 H 5.638861 6.930148 3.020930 9.680247 6.653344 47 H 6.639906 7.904937 3.497158 10.586556 7.738664 48 H 6.096231 6.928541 4.197746 11.354872 6.990578 11 12 13 14 15 11 C 0.000000 12 C 2.529303 0.000000 13 C 3.373388 1.552164 0.000000 14 C 4.788316 2.543467 1.562098 0.000000 15 C 5.875204 3.916600 2.559229 1.534952 0.000000 16 C 5.448788 2.968646 2.516141 1.506178 2.482603 17 C 7.224830 4.793989 4.812895 3.915849 4.670159 18 C 6.644728 4.360373 4.253960 3.671645 4.362779 19 C 10.263652 8.898252 8.892408 8.918645 9.297812 20 C 7.328528 5.321585 5.259110 4.936288 5.505879 21 C 8.311579 6.357056 6.498325 6.141872 6.790421 22 C 9.170778 7.426301 7.559823 7.338832 7.909599 23 C 9.154176 7.609665 7.590490 7.537413 7.962149 24 C 8.270427 6.770763 6.564265 6.598822 6.906871 25 C 7.313410 5.582562 5.314101 5.239529 5.595453 26 C 3.281034 2.515172 1.526614 2.542690 3.000045 27 C 3.708799 3.590503 2.538581 3.620256 3.653355 28 C 4.360702 4.723543 3.808689 4.767025 4.649254 29 C 4.651540 5.073457 4.349452 5.127574 5.101316 30 C 4.311175 4.377268 3.845058 4.432486 4.654751 31 C 3.626358 3.093535 2.557617 3.138698 3.634609 32 H 3.135151 4.464776 5.220781 6.633294 7.631748 33 H 1.080448 2.865474 3.573240 4.860995 5.891186 34 H 4.361738 2.643319 1.927722 2.484576 3.094379 35 H 4.912094 2.738534 2.167032 1.091678 2.155167 36 H 8.152644 5.757140 5.873603 4.952152 5.666274 37 H 8.568291 6.515673 6.790818 6.303948 7.059713 38 H 10.008195 8.286567 8.520485 8.267870 8.886017 39 H 8.508165 7.225319 6.904994 7.075676 7.251664 40 H 6.765803 5.099585 4.599967 4.617823 4.825963 41 H 4.014134 3.841687 2.735125 3.857190 3.795156 42 H 5.481078 6.120267 5.432353 6.178141 6.065341 43 H 4.949518 5.049164 4.689805 5.107284 5.372488 44 H 2.739303 1.089607 2.183585 2.809896 4.220510 45 H 3.305197 1.089263 2.178765 2.738698 4.184279 46 H 6.044516 4.216838 2.775907 2.168189 1.091193 47 H 6.831381 4.709557 3.509165 2.171258 1.091706 48 H 5.860225 4.243129 2.833676 2.176283 1.091385 16 17 18 19 20 16 C 0.000000 17 C 2.432040 0.000000 18 C 2.226439 1.363689 0.000000 19 C 7.734062 6.604188 5.698957 0.000000 20 C 3.595802 2.532647 1.473461 4.225596 0.000000 21 C 4.716259 3.027294 2.501415 3.716166 1.399267 22 C 5.970868 4.401765 3.771612 2.451865 2.418653 23 C 6.316774 5.195477 4.265210 1.433761 2.791837 24 C 5.537998 4.932484 3.762410 2.452295 2.418780 25 C 4.156812 3.753091 2.486602 3.717107 1.398669 26 C 3.867067 6.249760 5.746266 10.253789 6.743858 27 C 4.866584 7.230059 6.538991 10.487633 7.347243 28 C 6.121291 8.522934 7.891705 11.820883 8.726994 29 C 6.578914 8.991609 8.542655 12.868426 9.527222 30 C 5.881692 8.230758 7.959137 12.688421 9.078085 31 C 4.542691 6.871612 6.607410 11.448526 7.749840 32 H 6.761613 7.938328 7.013856 8.729353 7.063698 33 H 5.730300 7.644991 7.198270 11.189060 8.032716 34 H 2.416734 4.153744 3.133597 7.058854 3.737500 35 H 2.121455 4.265703 4.328296 9.792224 5.698610 36 H 3.490637 1.079369 2.204646 6.593893 2.930882 37 H 4.820227 2.743169 2.724890 4.581423 2.158578 38 H 6.857531 5.066412 4.644549 2.672554 3.401413 39 H 6.179801 5.869645 4.631278 2.673558 3.401651 40 H 3.778302 4.020264 2.685142 4.590540 2.147912 41 H 4.879256 7.121330 6.258983 9.727850 6.882106 42 H 7.643237 10.058624 9.619170 13.884109 10.597268 43 H 6.528334 8.794623 8.661222 13.579476 9.854193 44 H 3.383529 5.151967 4.985981 9.813656 6.088528 45 H 2.562825 3.938223 3.514241 8.059587 4.437263 46 H 2.766942 4.794973 4.210763 8.621791 5.121607 47 H 2.689834 4.475694 4.413000 9.480515 5.615591 48 H 3.437769 5.703679 5.416696 10.275166 6.550958 21 22 23 24 25 21 C 0.000000 22 C 1.383274 0.000000 23 C 2.405808 1.398644 0.000000 24 C 2.784778 2.422513 1.397586 0.000000 25 C 2.410930 2.784825 2.405710 1.384121 0.000000 26 C 8.009809 9.043945 8.993364 7.890058 6.687071 27 C 8.673878 9.575558 9.325634 8.107926 7.029569 28 C 10.055630 10.957199 10.683674 9.445428 8.392102 29 C 10.817466 11.817185 11.669816 10.487831 9.355018 30 C 10.301555 11.400228 11.415445 10.328908 9.108333 31 C 8.948592 10.071118 10.146839 9.111536 7.859027 32 H 7.829379 8.248390 7.952960 7.192433 6.716865 33 H 9.044008 9.988714 10.029229 9.127755 8.089764 34 H 5.063533 5.955160 5.800757 4.689358 3.497750 35 H 6.791507 8.059381 8.388270 7.538200 6.166758 36 H 2.927811 4.244203 5.257781 5.268669 4.273164 37 H 1.083942 2.131686 3.383749 3.868505 3.397735 38 H 2.144843 1.083753 2.155425 3.404024 3.868552 39 H 3.868700 3.404301 2.154504 1.083931 2.145811 40 H 3.391173 3.867611 3.388427 2.140846 1.082808 41 H 8.228733 9.017038 8.635624 7.363924 6.385096 42 H 11.894203 12.882412 12.705963 11.503662 10.393244 43 H 11.029851 12.179964 12.278526 11.239102 9.986791 44 H 7.043749 8.190965 8.496668 7.726702 6.501909 45 H 5.370211 6.460315 6.751641 6.038299 4.858404 46 H 6.473283 7.465320 7.348877 6.197815 4.965228 47 H 6.808080 7.969520 8.128970 7.169290 5.854144 48 H 7.849910 8.956551 8.961486 7.855832 6.571831 26 27 28 29 30 26 C 0.000000 27 C 1.392887 0.000000 28 C 2.403574 1.383966 0.000000 29 C 2.822947 2.426817 1.383330 0.000000 30 C 2.441988 2.784259 2.378203 1.388701 0.000000 31 C 1.392526 2.374393 2.714255 2.388849 1.382152 32 H 5.624049 5.624287 6.437773 7.183160 7.183079 33 H 3.116036 3.634634 4.029533 4.010260 3.534366 34 H 3.204147 3.626491 5.009796 5.887968 5.640652 35 H 2.777679 4.047031 5.004182 5.067619 4.122531 36 H 7.305972 8.306506 9.594669 10.034746 9.231070 37 H 8.314575 9.119747 10.487798 11.135742 10.495390 38 H 10.020786 10.598467 11.981541 12.811051 12.347401 39 H 8.110491 8.143259 9.426991 10.561964 10.545015 40 H 5.870387 6.095234 7.436618 8.450245 8.296416 41 H 2.145473 1.081175 2.144095 3.400041 3.865314 42 H 3.905890 3.400838 2.143394 1.083219 2.163324 43 H 3.407180 3.866952 3.376381 2.163550 1.083318 44 H 2.739861 3.995058 4.926439 4.973852 4.031335 45 H 3.462216 4.494580 5.712462 6.127501 5.417631 46 H 3.312167 3.628193 4.713167 5.431396 5.226222 47 H 4.012830 4.715991 5.633519 5.972691 5.434854 48 H 2.676873 3.189730 3.929107 4.250421 3.874801 31 32 33 34 35 31 C 0.000000 32 H 6.449998 0.000000 33 H 3.048204 4.165341 0.000000 34 H 4.436619 4.991534 4.939348 0.000000 35 H 2.856823 7.127469 4.783584 3.482393 0.000000 36 H 7.873997 8.746506 8.579765 5.193060 5.211341 37 H 9.119927 8.306532 9.235176 5.592504 6.800465 38 H 11.002993 9.003417 10.829974 6.978089 8.925384 39 H 9.404473 7.227407 9.390043 4.980692 8.077750 40 H 7.105493 6.359586 7.501947 2.716466 5.629025 41 H 3.362772 5.302860 4.208497 3.193561 4.523195 42 H 3.383714 7.960174 4.775089 6.941303 6.074859 43 H 2.132238 7.960301 4.034247 6.557181 4.594389 44 H 2.788985 5.165505 2.704997 3.625578 2.559444 45 H 4.093138 4.597171 3.796877 2.534205 3.026998 46 H 4.250688 7.399592 6.212946 2.676390 3.060685 47 H 4.456104 8.586951 6.818277 3.894112 2.516416 48 H 3.091789 7.887419 5.713201 3.777087 2.476608 36 37 38 39 40 36 H 0.000000 37 H 2.317185 0.000000 38 H 4.707352 2.456197 0.000000 39 H 6.280164 4.952397 4.298690 0.000000 40 H 4.741604 4.292485 4.951347 2.471012 0.000000 41 H 8.196934 8.785904 10.062783 7.296707 5.403195 42 H 11.098127 12.218422 13.881351 11.536092 9.468455 43 H 9.747304 11.140013 13.094997 11.507830 9.217699 44 H 6.050734 7.060221 8.996678 8.239112 6.064619 45 H 4.848219 5.479119 7.278529 6.608021 4.552000 46 H 5.801524 6.899938 8.488481 6.427249 4.088466 47 H 5.362041 6.984048 8.896552 7.591088 5.197899 48 H 6.697066 8.120809 9.943261 8.125372 5.737651 41 42 43 44 45 41 H 0.000000 42 H 4.282087 0.000000 43 H 4.948109 2.525376 0.000000 44 H 4.489438 5.973158 4.499477 0.000000 45 H 4.581036 7.184959 6.059795 1.769423 0.000000 46 H 3.456136 6.386084 6.066590 4.755642 4.410959 47 H 4.870375 6.887906 6.023552 4.906995 4.829874 48 H 3.542360 5.146596 4.575522 4.412380 4.746198 46 47 48 46 H 0.000000 47 H 1.773634 0.000000 48 H 1.772471 1.768168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300513 0.0731489 0.0658463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2070148967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-4966.chk" B after Tr= 0.045306 -0.016605 0.020883 Rot= 0.999999 0.000624 0.000474 -0.000865 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1361 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2416 611. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77804084 A.U. after 11 cycles NFock= 11 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 0.001024653 -0.000463043 -0.000518459 2 9 -0.000058076 -0.000615951 -0.000213327 3 9 0.000885696 -0.000326502 -0.000494444 4 8 0.002864562 0.002581020 -0.003633780 5 7 0.002765562 0.000757767 0.000932348 6 7 -0.000392708 -0.001261912 0.001320911 7 7 0.000893740 0.001447382 -0.000516977 8 7 -0.001167963 -0.001162643 0.001553318 9 7 -0.000181734 -0.000207190 0.000206709 10 6 -0.002449644 -0.000092233 -0.001673671 11 6 -0.000251626 -0.000592914 0.000578129 12 6 -0.000527001 -0.000143191 -0.000548167 13 6 -0.000269984 0.000260760 0.000060897 14 6 0.000651080 -0.000040010 -0.000582253 15 6 -0.000336303 -0.000002316 -0.000113822 16 6 -0.002829878 0.001225074 0.000097252 17 6 0.000490071 0.000050779 -0.000245072 18 6 0.000170386 -0.000291944 0.000891634 19 6 0.000540621 0.000335376 -0.000328715 20 6 0.000195560 -0.000096352 -0.000014256 21 6 -0.000125646 0.000105214 -0.000279890 22 6 0.000407228 -0.000203871 0.000040315 23 6 -0.000598344 -0.000006917 0.000160085 24 6 0.000333716 -0.000198762 0.000229178 25 6 -0.000452369 0.000266089 0.000107996 26 6 0.000003393 -0.000436030 0.000370673 27 6 -0.000109854 -0.000197422 0.000122092 28 6 -0.001309737 0.000483310 0.000931557 29 6 0.000496469 -0.000161318 -0.000331787 30 6 -0.000092992 -0.000001679 0.000110517 31 6 -0.000503994 0.000003003 0.000260646 32 1 -0.000203840 -0.000060979 -0.000078110 33 1 0.000341310 0.000257162 0.000065681 34 1 -0.000520780 -0.001521905 0.001771995 35 1 -0.000177277 0.000175361 -0.000138516 36 1 -0.000015184 0.000050329 -0.000105630 37 1 0.000021001 -0.000043004 -0.000026708 38 1 0.000007174 -0.000003806 -0.000082726 39 1 -0.000097828 0.000025236 0.000041020 40 1 0.000084073 -0.000150263 0.000027427 41 1 0.000108293 -0.000100915 0.000062728 42 1 -0.000127117 0.000040256 0.000046468 43 1 0.000029087 0.000002347 -0.000051990 44 1 0.000427680 0.000323560 0.000062001 45 1 0.000216673 0.000050701 -0.000166922 46 1 -0.000034615 -0.000001320 0.000010921 47 1 -0.000085184 -0.000096204 -0.000006776 48 1 -0.000038350 0.000039871 0.000089498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633780 RMS 0.000774279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003301915 RMS 0.000656441 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.08D-04 DEPred=-4.33D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 2.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00217 0.00268 0.00303 0.00478 0.00695 Eigenvalues --- 0.01053 0.01115 0.01253 0.01323 0.01478 Eigenvalues --- 0.01626 0.01652 0.01688 0.01716 0.01811 Eigenvalues --- 0.02035 0.02119 0.02128 0.02177 0.02183 Eigenvalues --- 0.02205 0.02212 0.02213 0.02223 0.02237 Eigenvalues --- 0.02243 0.02244 0.02259 0.02267 0.02271 Eigenvalues --- 0.02273 0.02286 0.02298 0.02302 0.02384 Eigenvalues --- 0.02480 0.02539 0.02574 0.04189 0.04387 Eigenvalues --- 0.04660 0.05119 0.05375 0.05550 0.05606 Eigenvalues --- 0.05818 0.06663 0.07263 0.09537 0.12730 Eigenvalues --- 0.15366 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16411 Eigenvalues --- 0.17231 0.17602 0.18960 0.21983 0.22122 Eigenvalues --- 0.22368 0.22854 0.23418 0.23522 0.23649 Eigenvalues --- 0.23815 0.24328 0.24515 0.24718 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26115 0.27419 0.28968 0.29296 Eigenvalues --- 0.30551 0.31114 0.32760 0.34145 0.34542 Eigenvalues --- 0.34658 0.34685 0.34716 0.34822 0.35079 Eigenvalues --- 0.35399 0.35477 0.35533 0.35554 0.35582 Eigenvalues --- 0.35625 0.35648 0.35845 0.35909 0.36063 Eigenvalues --- 0.36228 0.38257 0.40302 0.42156 0.42796 Eigenvalues --- 0.43308 0.43522 0.44355 0.46063 0.46152 Eigenvalues --- 0.46975 0.47085 0.47180 0.47219 0.47422 Eigenvalues --- 0.48242 0.48420 0.48597 0.50018 0.51663 Eigenvalues --- 0.52300 0.53271 0.54130 0.56043 0.59422 Eigenvalues --- 0.62503 0.64935 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.67308184D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92773 0.07227 Iteration 1 RMS(Cart)= 0.07916521 RMS(Int)= 0.00105344 Iteration 2 RMS(Cart)= 0.00192769 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28279 -0.00101 0.00014 -0.00326 -0.00312 3.27966 R2 3.24745 0.00012 0.00019 -0.00172 -0.00153 3.24591 R3 2.56504 -0.00024 0.00022 -0.00239 -0.00217 2.56287 R4 2.54119 0.00106 -0.00047 0.00569 0.00522 2.54641 R5 2.65646 0.00089 -0.00042 0.00532 0.00490 2.66136 R6 1.84276 0.00231 -0.00019 0.00467 0.00448 1.84723 R7 2.55731 -0.00108 -0.00021 0.00072 0.00052 2.55783 R8 2.54004 0.00013 0.00042 -0.00383 -0.00341 2.53662 R9 2.73624 0.00082 -0.00048 0.00597 0.00549 2.74172 R10 2.48930 0.00005 -0.00004 0.00039 0.00035 2.48965 R11 2.56749 -0.00009 -0.00004 0.00031 0.00027 2.56776 R12 2.49281 -0.00061 -0.00057 0.00485 0.00428 2.49709 R13 2.45583 0.00136 -0.00010 0.00235 0.00225 2.45808 R14 2.61121 0.00028 -0.00008 0.00121 0.00112 2.61233 R15 2.18713 0.00008 -0.00010 0.00096 0.00086 2.18799 R16 2.04316 -0.00022 -0.00009 0.00047 0.00038 2.04355 R17 2.04175 -0.00015 0.00003 -0.00054 -0.00051 2.04124 R18 2.93317 0.00050 0.00004 0.00075 0.00079 2.93396 R19 2.05906 -0.00014 0.00014 -0.00158 -0.00144 2.05761 R20 2.05841 -0.00020 0.00007 -0.00104 -0.00097 2.05744 R21 2.95194 0.00233 0.00025 0.00321 0.00346 2.95540 R22 2.88488 -0.00124 -0.00017 -0.00102 -0.00119 2.88370 R23 2.90064 0.00007 0.00000 0.00014 0.00014 2.90078 R24 2.84626 0.00207 0.00005 0.00369 0.00374 2.85000 R25 2.06297 0.00027 0.00012 -0.00061 -0.00050 2.06247 R26 2.06206 -0.00002 -0.00004 0.00038 0.00034 2.06239 R27 2.06303 0.00012 0.00008 -0.00054 -0.00046 2.06257 R28 2.06242 -0.00007 -0.00001 -0.00004 -0.00005 2.06237 R29 2.57700 -0.00060 -0.00002 -0.00064 -0.00066 2.57634 R30 2.03971 -0.00009 -0.00004 0.00027 0.00022 2.03994 R31 2.78444 0.00021 0.00003 0.00010 0.00013 2.78457 R32 2.70942 0.00012 0.00017 -0.00144 -0.00127 2.70814 R33 2.64423 -0.00014 -0.00016 0.00139 0.00123 2.64546 R34 2.64310 -0.00017 -0.00020 0.00166 0.00146 2.64457 R35 2.61401 0.00026 0.00003 0.00002 0.00005 2.61406 R36 2.04835 -0.00004 0.00006 -0.00061 -0.00056 2.04779 R37 2.64305 -0.00034 -0.00016 0.00111 0.00094 2.64400 R38 2.04800 -0.00008 0.00001 -0.00027 -0.00025 2.04774 R39 2.64106 -0.00018 -0.00013 0.00102 0.00089 2.64194 R40 2.61561 0.00029 0.00005 -0.00013 -0.00008 2.61553 R41 2.04833 -0.00011 -0.00001 -0.00011 -0.00012 2.04821 R42 2.04621 -0.00002 0.00001 -0.00013 -0.00012 2.04609 R43 2.63217 -0.00040 -0.00010 0.00034 0.00024 2.63242 R44 2.63149 -0.00009 -0.00001 -0.00005 -0.00005 2.63144 R45 2.61532 -0.00027 0.00004 -0.00072 -0.00069 2.61463 R46 2.04312 0.00016 0.00003 0.00001 0.00004 2.04317 R47 2.61411 -0.00010 0.00003 -0.00042 -0.00039 2.61373 R48 2.62426 0.00025 0.00004 -0.00001 0.00003 2.62429 R49 2.04699 -0.00005 -0.00001 0.00003 0.00001 2.04700 R50 2.61189 0.00007 -0.00004 0.00046 0.00043 2.61232 R51 2.04717 -0.00000 0.00002 -0.00021 -0.00019 2.04699 A1 1.56140 0.00082 -0.00006 0.00255 0.00249 1.56388 A2 1.86276 0.00028 0.00082 -0.00674 -0.00593 1.85683 A3 1.90678 0.00095 0.00019 0.00051 0.00070 1.90748 A4 2.10935 -0.00032 -0.00053 0.00441 0.00387 2.11322 A5 2.26628 -0.00063 0.00034 -0.00473 -0.00440 2.26188 A6 1.79655 -0.00178 -0.00060 0.00097 0.00037 1.79692 A7 1.79233 -0.00158 -0.00038 -0.00053 -0.00091 1.79142 A8 1.95880 0.00114 0.00025 0.00090 0.00115 1.95995 A9 2.00076 0.00203 0.00068 -0.00096 -0.00027 2.00048 A10 2.12796 -0.00107 -0.00033 0.00014 -0.00020 2.12777 A11 2.15445 -0.00096 -0.00035 0.00081 0.00045 2.15490 A12 1.92836 0.00038 0.00010 0.00001 0.00012 1.92848 A13 2.14393 0.00021 0.00012 -0.00012 -0.00000 2.14393 A14 2.21086 -0.00059 -0.00023 0.00006 -0.00017 2.21069 A15 1.96340 0.00113 0.00029 0.00044 0.00073 1.96414 A16 1.90291 -0.00063 0.00030 -0.00409 -0.00380 1.89911 A17 1.85716 -0.00048 -0.00053 0.00169 0.00116 1.85832 A18 1.92449 0.00021 -0.00017 0.00476 0.00460 1.92909 A19 1.91822 -0.00047 -0.00013 -0.00132 -0.00145 1.91677 A20 1.89543 0.00021 0.00023 -0.00173 -0.00150 1.89393 A21 1.91748 -0.00077 0.00027 -0.00224 -0.00197 1.91551 A22 1.91508 0.00243 0.00062 0.00847 0.00910 1.92417 A23 1.87346 -0.00112 -0.00065 -0.00178 -0.00242 1.87104 A24 1.91139 -0.00033 0.00027 -0.00134 -0.00107 1.91031 A25 1.91212 0.00149 -0.00003 0.00182 0.00178 1.91389 A26 1.93403 -0.00172 -0.00049 -0.00493 -0.00542 1.92861 A27 1.94512 -0.00078 -0.00008 0.00282 0.00269 1.94781 A28 1.92277 0.00330 0.00083 0.01098 0.01179 1.93455 A29 1.88810 -0.00101 -0.00038 -0.00500 -0.00536 1.88274 A30 1.91004 -0.00116 -0.00007 0.00192 0.00178 1.91181 A31 1.90424 0.00065 -0.00003 -0.00463 -0.00466 1.89958 A32 1.89265 -0.00101 -0.00029 -0.00659 -0.00687 1.88578 A33 1.92258 0.00002 -0.00026 0.00260 0.00234 1.92492 A34 1.92628 0.00007 0.00028 -0.00246 -0.00218 1.92410 A35 1.93358 -0.00010 -0.00007 0.00027 0.00019 1.93378 A36 1.89690 -0.00003 0.00011 -0.00114 -0.00103 1.89587 A37 1.89548 0.00005 -0.00016 0.00178 0.00161 1.89710 A38 1.88809 0.00000 0.00010 -0.00108 -0.00098 1.88712 A39 1.98437 -0.00135 -0.00011 -0.00220 -0.00233 1.98203 A40 2.13800 -0.00100 -0.00034 0.00053 0.00015 2.13816 A41 2.16071 0.00234 0.00044 0.00149 0.00190 2.16262 A42 1.92763 0.00019 0.00008 -0.00058 -0.00052 1.92712 A43 2.11121 -0.00017 0.00013 -0.00162 -0.00149 2.10972 A44 2.24413 -0.00002 -0.00021 0.00220 0.00199 2.24613 A45 1.99251 -0.00079 -0.00015 -0.00063 -0.00080 1.99171 A46 2.08488 0.00061 0.00005 0.00113 0.00118 2.08606 A47 2.20573 0.00018 0.00010 -0.00047 -0.00037 2.20536 A48 2.11306 -0.00019 0.00012 -0.00162 -0.00150 2.11155 A49 2.09298 0.00036 0.00003 0.00058 0.00062 2.09359 A50 2.07715 -0.00017 -0.00015 0.00104 0.00089 2.07804 A51 2.10725 0.00009 0.00009 -0.00065 -0.00055 2.10669 A52 2.09815 -0.00005 -0.00018 0.00158 0.00140 2.09955 A53 2.07766 -0.00004 0.00008 -0.00090 -0.00082 2.07684 A54 2.08949 0.00004 0.00017 -0.00157 -0.00140 2.08809 A55 2.09951 -0.00003 0.00019 -0.00191 -0.00172 2.09779 A56 2.09415 -0.00002 -0.00036 0.00348 0.00312 2.09727 A57 2.09280 0.00015 0.00013 -0.00084 -0.00071 2.09209 A58 2.09469 -0.00011 0.00024 -0.00254 -0.00231 2.09238 A59 2.09569 -0.00005 -0.00037 0.00338 0.00301 2.09871 A60 2.08962 0.00001 0.00028 -0.00267 -0.00239 2.08723 A61 2.09396 -0.00001 -0.00036 0.00340 0.00305 2.09700 A62 2.09961 0.00000 0.00008 -0.00074 -0.00066 2.09895 A63 2.10712 0.00008 -0.00002 0.00048 0.00046 2.10758 A64 2.08310 0.00011 -0.00019 0.00231 0.00212 2.08522 A65 2.09294 -0.00019 0.00022 -0.00281 -0.00259 2.09035 A66 2.10729 -0.00040 -0.00027 0.00165 0.00136 2.10865 A67 2.13449 0.00004 0.00010 -0.00076 -0.00068 2.13380 A68 2.04126 0.00037 0.00017 -0.00070 -0.00055 2.04071 A69 2.09259 -0.00019 -0.00002 -0.00052 -0.00053 2.09206 A70 2.08981 0.00010 -0.00017 0.00196 0.00179 2.09160 A71 2.10079 0.00010 0.00018 -0.00144 -0.00125 2.09953 A72 2.06938 -0.00022 0.00018 -0.00225 -0.00207 2.06730 A73 2.07480 -0.00001 -0.00004 0.00038 0.00034 2.07514 A74 2.13901 0.00023 -0.00013 0.00187 0.00173 2.14075 A75 2.06244 -0.00013 0.00012 -0.00144 -0.00132 2.06112 A76 2.09776 0.00020 -0.00025 0.00311 0.00286 2.10062 A77 2.12298 -0.00007 0.00013 -0.00167 -0.00154 2.12144 A78 2.07893 -0.00005 -0.00002 0.00019 0.00017 2.07910 A79 2.12322 -0.00004 0.00015 -0.00168 -0.00153 2.12169 A80 2.08103 0.00008 -0.00013 0.00149 0.00136 2.08239 A81 2.07799 -0.00006 0.00013 -0.00141 -0.00129 2.07670 A82 2.05305 0.00029 -0.00001 0.00084 0.00082 2.05387 A83 2.15213 -0.00023 -0.00012 0.00061 0.00048 2.15261 A84 3.14709 -0.00051 -0.00054 -0.01410 -0.01464 3.13245 A85 3.13580 0.00042 0.00063 0.00973 0.01037 3.14617 D1 -0.00410 0.00022 0.00021 0.00800 0.00820 0.00410 D2 3.12271 -0.00017 -0.00058 -0.00486 -0.00543 3.11727 D3 0.00916 -0.00015 -0.00013 -0.00551 -0.00564 0.00352 D4 -3.11247 -0.00007 0.00016 -0.00511 -0.00495 -3.11742 D5 1.22779 0.00033 -0.00396 0.05508 0.05112 1.27891 D6 -0.87453 -0.00032 -0.00487 0.05281 0.04795 -0.82659 D7 -2.97747 0.00103 -0.00423 0.05497 0.05074 -2.92674 D8 0.00345 -0.00007 0.00002 -0.00251 -0.00250 0.00094 D9 3.10655 0.00003 -0.00001 0.00218 0.00218 3.10873 D10 -0.00309 -0.00003 -0.00017 0.00168 0.00150 -0.00159 D11 -3.13652 0.00012 -0.00037 0.00715 0.00677 -3.12975 D12 -3.10165 -0.00016 -0.00012 -0.00385 -0.00396 -3.10561 D13 0.04811 -0.00001 -0.00032 0.00162 0.00131 0.04942 D14 -1.58077 0.00034 -0.00060 0.01393 0.01333 -1.56744 D15 2.56192 -0.00024 -0.00080 0.01048 0.00968 2.57160 D16 0.52068 0.00010 -0.00093 0.01367 0.01273 0.53342 D17 1.51349 0.00050 -0.00065 0.01990 0.01925 1.53274 D18 -0.62701 -0.00007 -0.00085 0.01645 0.01560 -0.61141 D19 -2.66824 0.00026 -0.00098 0.01963 0.01866 -2.64958 D20 -0.00280 0.00014 0.00014 0.00263 0.00278 -0.00002 D21 3.13309 0.00001 0.00003 0.00010 0.00013 3.13321 D22 0.00102 -0.00016 -0.00024 -0.00167 -0.00192 -0.00089 D23 -3.13476 -0.00002 -0.00013 0.00090 0.00078 -3.13398 D24 0.00128 0.00011 0.00024 -0.00006 0.00018 0.00146 D25 3.13432 -0.00005 0.00045 -0.00580 -0.00534 3.12898 D26 -0.00216 -0.00023 -0.00023 -0.00815 -0.00837 -0.01052 D27 -3.12874 0.00021 0.00059 0.00492 0.00551 -3.12324 D28 0.00959 0.00010 0.00013 0.00379 0.00392 0.01351 D29 3.13895 0.00011 -0.00007 0.00557 0.00549 -3.13874 D30 0.93587 -0.00129 -0.00462 0.00962 0.00500 0.94087 D31 3.04042 0.00103 -0.00350 0.01782 0.01432 3.05474 D32 -1.11817 -0.00036 -0.00396 0.01202 0.00806 -1.11011 D33 3.06417 -0.00117 -0.00416 0.00809 0.00393 3.06811 D34 -1.11445 0.00115 -0.00304 0.01629 0.01325 -1.10121 D35 1.01013 -0.00024 -0.00350 0.01049 0.00699 1.01713 D36 -1.13002 -0.00108 -0.00406 0.00810 0.00405 -1.12598 D37 0.97454 0.00124 -0.00294 0.01630 0.01336 0.98790 D38 3.09912 -0.00015 -0.00340 0.01050 0.00710 3.10623 D39 -1.06007 0.00054 0.00201 0.04519 0.04719 -1.01287 D40 1.06362 0.00080 0.00245 0.05708 0.05955 1.12318 D41 3.12972 0.00086 0.00234 0.05241 0.05475 -3.09871 D42 3.11710 0.00017 0.00111 0.04350 0.04460 -3.12149 D43 -1.04240 0.00043 0.00154 0.05539 0.05696 -0.98544 D44 1.02370 0.00049 0.00144 0.05072 0.05215 1.07585 D45 1.00573 -0.00037 0.00129 0.04527 0.04654 1.05228 D46 3.12942 -0.00010 0.00173 0.05717 0.05890 -3.09486 D47 -1.08767 -0.00005 0.00162 0.05249 0.05410 -1.03356 D48 0.00020 0.00033 -0.00175 -0.03509 -0.03684 -0.03663 D49 -3.12235 0.00008 -0.00160 -0.04693 -0.04853 3.11231 D50 2.08156 -0.00041 -0.00183 -0.03779 -0.03962 2.04195 D51 -1.04099 -0.00066 -0.00167 -0.04964 -0.05131 -1.09230 D52 -2.09069 -0.00094 -0.00183 -0.04144 -0.04327 -2.13395 D53 1.06995 -0.00120 -0.00167 -0.05328 -0.05496 1.01499 D54 0.99638 0.00139 -0.00016 0.01351 0.01335 1.00973 D55 3.09110 0.00140 -0.00001 0.01219 0.01218 3.10328 D56 -1.10126 0.00138 0.00026 0.00942 0.00967 -1.09159 D57 -1.13467 -0.00147 -0.00111 -0.00353 -0.00464 -1.13932 D58 0.96005 -0.00145 -0.00096 -0.00485 -0.00581 0.95423 D59 3.05087 -0.00147 -0.00070 -0.00763 -0.00832 3.04255 D60 3.08022 0.00006 -0.00070 0.00606 0.00536 3.08558 D61 -1.10825 0.00007 -0.00055 0.00474 0.00419 -1.10405 D62 0.98258 0.00006 -0.00028 0.00197 0.00169 0.98426 D63 2.40414 -0.00001 -0.00196 0.01151 0.00953 2.41368 D64 -0.75374 -0.00048 -0.00284 -0.00270 -0.00556 -0.75931 D65 -1.73464 0.00041 -0.00156 0.02354 0.02200 -1.71264 D66 1.39065 -0.00006 -0.00243 0.00933 0.00690 1.39756 D67 0.34085 -0.00008 -0.00181 0.01518 0.01339 0.35423 D68 -2.81704 -0.00055 -0.00268 0.00097 -0.00171 -2.81875 D69 -0.01247 0.00007 0.00003 0.00229 0.00232 -0.01015 D70 -3.14083 0.00006 0.00025 0.00035 0.00060 -3.14023 D71 3.10722 -0.00002 -0.00028 0.00179 0.00151 3.10873 D72 -0.02114 -0.00003 -0.00006 -0.00014 -0.00021 -0.02135 D73 2.84246 -0.00004 0.00003 -0.00241 -0.00238 2.84008 D74 -0.30139 -0.00004 -0.00011 -0.00114 -0.00125 -0.30265 D75 -0.31299 -0.00004 -0.00020 -0.00040 -0.00060 -0.31359 D76 2.82634 -0.00004 -0.00034 0.00087 0.00053 2.82687 D77 3.12778 0.00003 -0.00020 0.00288 0.00268 3.13046 D78 -0.03140 0.00002 -0.00043 0.00476 0.00433 -0.02706 D79 -0.01157 0.00003 -0.00006 0.00163 0.00156 -0.01001 D80 3.11244 0.00003 -0.00029 0.00350 0.00321 3.11565 D81 -3.13111 -0.00003 0.00023 -0.00298 -0.00276 -3.13387 D82 0.00297 -0.00006 0.00034 -0.00488 -0.00454 -0.00157 D83 0.00826 -0.00003 0.00009 -0.00174 -0.00165 0.00661 D84 -3.14084 -0.00006 0.00021 -0.00364 -0.00344 3.13891 D85 0.00690 -0.00001 -0.00003 0.00009 0.00006 0.00695 D86 3.13958 -0.00002 -0.00009 0.00034 0.00025 3.13984 D87 -3.11732 0.00000 0.00019 -0.00179 -0.00160 -3.11891 D88 0.01537 -0.00001 0.00013 -0.00154 -0.00140 0.01397 D89 3.13988 -0.00004 0.00011 -0.00223 -0.00212 3.13776 D90 0.00120 -0.00002 0.00011 -0.00173 -0.00162 -0.00043 D91 0.00716 -0.00003 0.00017 -0.00246 -0.00229 0.00487 D92 -3.13152 -0.00001 0.00016 -0.00195 -0.00179 -3.13331 D93 3.14005 0.00004 -0.00009 0.00212 0.00203 -3.14110 D94 0.00206 0.00004 -0.00020 0.00305 0.00284 0.00491 D95 -0.00445 0.00003 -0.00008 0.00161 0.00153 -0.00292 D96 3.14074 0.00002 -0.00020 0.00254 0.00235 -3.14009 D97 -0.00035 -0.00000 -0.00002 0.00013 0.00011 -0.00023 D98 -3.13439 0.00003 -0.00014 0.00202 0.00188 -3.13250 D99 3.13763 0.00001 0.00010 -0.00079 -0.00069 3.13694 D100 0.00359 0.00003 -0.00002 0.00110 0.00108 0.00467 D101 -3.12513 -0.00003 0.00013 -0.00376 -0.00363 -3.12876 D102 0.01612 -0.00012 -0.00033 -0.00207 -0.00241 0.01371 D103 -0.00160 0.00021 -0.00002 0.00747 0.00745 0.00586 D104 3.13966 0.00012 -0.00048 0.00916 0.00868 -3.13485 D105 -0.01194 -0.00025 -0.00028 -0.00222 -0.00250 -0.01444 D106 3.12369 0.00007 -0.00014 0.00522 0.00507 3.12876 D107 -3.13517 -0.00049 -0.00013 -0.01366 -0.01378 3.13423 D108 0.00046 -0.00016 0.00001 -0.00622 -0.00621 -0.00575 D109 -3.14130 -0.00008 0.00010 -0.00373 -0.00363 3.13825 D110 0.00162 -0.00011 0.00001 -0.00384 -0.00383 -0.00221 D111 0.00063 0.00001 0.00057 -0.00543 -0.00486 -0.00423 D112 -3.13963 -0.00002 0.00048 -0.00554 -0.00506 3.13849 D113 -3.14065 -0.00007 -0.00009 -0.00168 -0.00177 3.14076 D114 0.00007 0.00003 -0.00013 0.00194 0.00180 0.00188 D115 -0.00039 -0.00005 -0.00001 -0.00157 -0.00157 -0.00197 D116 3.14033 0.00005 -0.00005 0.00205 0.00201 -3.14085 D117 -0.00076 0.00009 0.00001 0.00297 0.00297 0.00221 D118 3.14117 0.00016 0.00006 0.00446 0.00451 -3.13750 D119 -3.14147 -0.00001 0.00005 -0.00070 -0.00065 3.14106 D120 0.00046 0.00006 0.00010 0.00079 0.00089 0.00135 D121 3.13645 0.00033 0.00013 0.00832 0.00845 -3.13829 D122 0.00073 0.00001 -0.00001 0.00099 0.00098 0.00171 D123 -0.00548 0.00027 0.00008 0.00687 0.00695 0.00146 D124 -3.14119 -0.00005 -0.00006 -0.00046 -0.00053 3.14146 Item Value Threshold Converged? Maximum Force 0.003302 0.000002 NO RMS Force 0.000656 0.000001 NO Maximum Displacement 0.346409 0.000006 NO RMS Displacement 0.078928 0.000004 NO Predicted change in Energy=-3.510476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984981 7.863396 6.619583 2 9 0 -2.023046 10.774669 2.880309 3 9 0 2.320324 9.539673 -0.110883 4 8 0 1.105884 8.356665 4.387398 5 7 0 1.180869 11.118848 5.097832 6 7 0 2.223178 10.811650 5.904869 7 7 0 2.756365 12.540974 4.563704 8 7 0 -0.485683 7.370203 6.481297 9 7 0 3.734441 4.378417 12.085920 10 6 0 3.140464 11.687849 5.549087 11 6 0 1.520511 12.149496 4.307745 12 6 0 -0.049092 10.350348 5.137699 13 6 0 -0.033343 9.150593 4.152381 14 6 0 -1.333143 8.302235 4.343905 15 6 0 -1.355245 7.083652 3.410698 16 6 0 -1.469239 7.844531 5.774472 17 6 0 -2.210513 7.194583 7.999170 18 6 0 -0.883258 7.003102 7.753368 19 6 0 2.960673 4.824981 11.349411 20 6 0 0.107766 6.447930 8.691955 21 6 0 -0.150087 6.399701 10.067074 22 6 0 0.778961 5.865295 10.941605 23 6 0 1.992710 5.375354 10.447261 24 6 0 2.266306 5.424468 9.077117 25 6 0 1.327316 5.957837 8.211383 26 6 0 0.062839 9.664834 2.718875 27 6 0 1.165241 9.359861 1.923771 28 6 0 1.239320 9.849150 0.631693 29 6 0 0.251189 10.641425 0.075878 30 6 0 -0.855979 10.949234 0.855597 31 6 0 -0.927114 10.459307 2.146287 32 1 0 4.114116 11.718735 6.018629 33 1 0 0.844250 12.580449 3.584050 34 1 0 0.939994 7.876623 5.222605 35 1 0 -2.187142 8.940470 4.110398 36 1 0 -2.771216 6.965815 8.892797 37 1 0 -1.077676 6.795536 10.463534 38 1 0 0.571476 5.833584 12.004701 39 1 0 3.206488 5.043209 8.695719 40 1 0 1.532675 5.989576 7.148767 41 1 0 1.958888 8.741051 2.318976 42 1 0 0.347179 11.003898 -0.940379 43 1 0 -1.664442 11.561911 0.475624 44 1 0 -0.884591 11.013345 4.918718 45 1 0 -0.153778 9.987985 6.159027 46 1 0 -0.478883 6.457142 3.585522 47 1 0 -2.251551 6.487094 3.589717 48 1 0 -1.358781 7.396325 2.365095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835597 0.000000 3 F 8.732430 5.416393 0.000000 4 O 4.686272 4.231816 4.807172 0.000000 5 N 5.501636 3.911642 5.560833 2.853068 0.000000 6 N 6.027266 5.213421 6.149523 3.094837 1.353546 7 N 7.685664 5.366231 5.572226 4.501512 2.188590 8 N 2.551245 5.188544 7.485794 2.809022 4.329401 9 N 9.336838 12.601745 13.319170 9.055551 10.039299 10 C 7.300238 5.883717 6.109219 4.072570 2.089834 11 C 6.634357 4.060113 5.193761 3.816258 1.342322 12 C 4.123148 3.028590 5.815406 2.423158 1.450857 13 C 4.056615 2.866131 4.885341 1.408330 2.498443 14 C 2.846025 2.954828 5.892725 2.440022 3.849931 15 C 3.682525 3.788255 5.651847 2.937969 5.055799 16 C 1.735524 4.155549 7.202201 2.969430 4.266388 17 C 1.717664 6.249391 9.581278 5.039228 5.942986 18 C 2.538270 6.266621 8.862481 4.137460 5.315248 19 C 8.182545 11.487469 12.408735 8.023881 9.047802 20 C 3.982882 7.552235 9.588756 4.813390 5.990555 21 C 4.697257 8.619624 10.934037 6.137255 6.981058 22 C 6.069558 9.845694 11.748802 7.019361 7.868356 23 C 6.754174 10.126088 11.354439 6.811506 7.890704 24 C 6.289980 9.242490 10.067630 5.651355 7.031276 25 C 4.976031 7.927619 9.114589 4.519543 6.029236 26 C 5.267818 2.368272 3.622076 2.362884 3.003929 27 C 6.443167 3.616880 2.346565 2.660711 3.628904 28 C 7.592283 4.068893 1.347504 4.043592 4.643485 29 C 7.810911 3.613133 2.351608 4.953771 5.129548 30 C 6.875942 2.343497 3.606917 4.800411 4.708936 31 C 5.566323 1.356211 4.060345 3.684666 3.686490 32 H 8.100738 6.957376 6.748105 4.797279 3.132359 33 H 6.791764 3.460850 5.007759 4.307456 2.130992 34 H 4.166191 4.760738 5.754750 0.977513 3.253554 35 H 2.844758 2.214572 6.204475 3.355827 4.130842 36 H 2.453334 7.156615 10.659024 6.104506 6.875203 37 H 4.422001 8.615830 11.440935 6.642627 7.251400 38 H 6.765205 10.695812 12.789876 8.042066 8.718383 39 H 7.113233 9.696219 9.927725 5.826934 7.345837 40 H 4.919395 7.332121 8.119489 3.662024 5.535299 41 H 6.611152 4.506272 2.583147 2.270184 3.739154 42 H 8.838500 4.502019 2.593323 5.997390 6.096577 43 H 7.291849 2.555554 4.506861 5.766306 5.445815 44 H 4.150513 2.346947 6.143295 3.361881 2.075895 45 H 3.569552 3.855260 6.755289 2.717834 2.046037 46 H 4.178948 4.639267 5.567851 2.600515 5.174298 47 H 3.407670 4.351869 6.626818 3.924788 5.958948 48 H 4.578575 3.481365 4.925467 3.329645 5.270185 6 7 8 9 10 6 N 0.000000 7 N 2.252459 0.000000 8 N 4.417438 6.397258 0.000000 9 N 9.048525 11.143057 7.627059 0.000000 10 C 1.317467 1.358799 5.714895 9.823991 0.000000 11 C 2.198721 1.321403 5.620567 11.215666 2.092438 12 C 2.442245 3.605400 3.298049 9.912460 3.483019 13 C 3.304878 4.409801 2.966184 9.995544 4.296686 14 C 4.623980 5.894005 2.480991 10.050650 5.738293 15 C 5.737941 6.929439 3.204189 10.415502 6.781058 16 C 4.738644 6.432594 1.300758 8.884065 6.005935 17 C 6.093184 8.065743 2.304304 7.744340 7.404411 18 C 5.250899 7.354512 1.382387 6.854423 6.557137 19 C 8.125710 10.277360 6.484910 1.157835 8.987494 20 C 5.593289 7.821939 2.467747 5.380953 6.821410 21 C 6.513190 8.743557 3.729919 4.821917 7.694443 22 C 7.205617 9.442057 4.874261 3.500732 8.279981 23 C 7.088002 9.302985 5.084361 2.590891 8.071992 24 C 6.251940 8.441310 4.254128 3.507498 7.241622 25 C 5.448127 7.660643 2.876620 4.827096 6.573308 26 C 4.016567 4.350938 4.440949 11.365228 4.644833 27 C 4.367615 4.429492 5.239784 11.605380 4.739615 28 C 5.449841 5.000805 6.583212 12.936532 5.583541 29 C 6.155880 5.479487 7.230026 13.985687 6.276858 30 C 5.915681 5.415969 6.677955 13.797382 6.208540 31 C 4.916851 4.872911 5.341324 12.550045 5.443672 32 H 2.100331 2.153224 6.346806 9.530815 1.081398 33 H 3.227428 2.148829 6.108144 12.161757 3.151302 34 H 3.275123 5.048715 1.968076 8.194600 4.412947 35 H 5.115893 6.132485 3.313889 10.930985 6.164520 36 H 6.975826 8.965356 3.347017 7.695079 8.271999 37 H 6.914206 9.083938 4.066806 5.624151 8.116602 38 H 8.044701 10.253353 5.829817 3.482594 9.085542 39 H 6.483106 8.572785 4.893945 3.494874 7.352340 40 H 5.027572 7.148481 2.534840 5.640841 6.133048 41 H 4.149199 4.484884 5.017974 10.843356 4.529168 42 H 7.100264 6.201751 8.305341 15.001834 7.098127 43 H 6.719611 6.100368 7.418086 14.681604 6.988777 44 H 3.266712 3.964373 3.984126 10.804005 4.129576 45 H 2.528427 4.187093 2.658345 9.039555 3.756807 46 H 5.625144 6.959647 3.036321 9.712362 6.656993 47 H 6.639647 7.916902 3.501343 10.604909 7.743437 48 H 6.084807 6.945194 4.207862 11.381701 6.985570 11 12 13 14 15 11 C 0.000000 12 C 2.527728 0.000000 13 C 3.381127 1.552582 0.000000 14 C 4.790205 2.544339 1.563928 0.000000 15 C 5.893847 3.919167 2.563155 1.535027 0.000000 16 C 5.442665 2.949815 2.529579 1.508157 2.485832 17 C 7.217916 4.776882 4.833614 3.918882 4.668818 18 C 6.643477 4.329158 4.277988 3.676219 4.368987 19 C 10.261952 8.841591 8.914724 8.922179 9.314071 20 C 7.329734 5.280739 5.285076 4.941680 5.516903 21 C 8.307883 6.317955 6.524158 6.146050 6.799084 22 C 9.167834 7.381510 7.585946 7.343658 7.921729 23 C 9.154542 7.557180 7.614646 7.541809 7.977487 24 C 8.278231 6.718956 6.589796 6.606124 6.926530 25 C 7.322046 5.534996 5.340467 5.247059 5.613392 26 C 3.289811 2.516579 1.525987 2.538930 3.025241 27 C 3.686680 3.575612 2.539114 3.635594 3.707416 28 C 4.345575 4.713311 3.808267 4.773995 4.701341 29 C 4.668421 5.079068 4.349876 5.118396 5.134141 30 C 4.359548 4.398424 3.844558 4.404836 4.660529 31 C 3.676888 3.119510 2.556555 3.106017 3.630025 32 H 3.136793 4.469992 5.222993 6.644532 7.628841 33 H 1.080178 2.860986 3.585678 4.860199 5.923057 34 H 4.408107 2.665486 1.927632 2.473946 3.029840 35 H 4.907492 2.759413 2.164431 1.091414 2.151606 36 H 8.143228 5.741583 5.894128 4.954442 5.663239 37 H 8.562079 6.485305 6.816713 6.307556 7.064174 38 H 10.001726 8.242691 8.545600 8.271010 8.895606 39 H 8.520338 7.171055 6.928856 7.082923 7.273532 40 H 6.783521 5.055957 4.628474 4.629098 4.848736 41 H 3.970500 3.816676 2.738263 3.889776 3.862939 42 H 5.498355 6.125945 5.432840 6.168154 6.099053 43 H 5.017403 5.080569 4.689720 5.069402 5.363307 44 H 2.729220 1.088842 2.186719 2.807441 4.235343 45 H 3.301911 1.088750 2.177696 2.743597 4.175163 46 H 6.076353 4.213197 2.788281 2.170086 1.091370 47 H 6.841550 4.708694 3.511589 2.169564 1.091464 48 H 5.887006 4.257801 2.833484 2.176469 1.091358 16 17 18 19 20 16 C 0.000000 17 C 2.433352 0.000000 18 C 2.228768 1.363338 0.000000 19 C 7.734452 6.601538 5.696625 0.000000 20 C 3.598492 2.532165 1.473529 4.223164 0.000000 21 C 4.717429 3.025463 2.500974 3.714964 1.399917 22 C 5.972524 4.400215 3.771264 2.451209 2.418862 23 C 6.317981 5.193248 4.263544 1.433087 2.790078 24 C 5.542424 4.933274 3.763529 2.450480 2.419736 25 C 4.161595 3.753773 2.487768 3.714625 1.399444 26 C 3.872653 6.257139 5.772871 10.310567 6.784407 27 C 4.905569 7.279740 6.613234 10.612795 7.443515 28 C 6.148411 8.557323 7.957611 11.961389 8.821368 29 C 6.576965 8.984390 8.571361 12.971696 9.583463 30 C 5.848983 8.183080 7.946820 12.735519 9.088402 31 C 4.504962 6.823619 6.586853 11.469875 7.746476 32 H 6.800215 8.024427 7.086625 8.790422 7.139951 33 H 5.707810 7.604762 7.174559 11.177092 8.015042 34 H 2.471839 4.254431 3.239143 7.136765 3.843196 35 H 2.117925 4.262771 4.327209 9.789819 5.698247 36 H 3.491595 1.079487 2.205465 6.593381 2.932078 37 H 4.820894 2.741468 2.725047 4.579971 2.159768 38 H 6.857417 5.063206 4.643043 2.674874 3.400990 39 H 6.184134 5.870051 4.631979 2.673973 3.402255 40 H 3.786955 4.023267 2.688774 4.587033 2.149856 41 H 4.949369 7.213880 6.374235 9.893834 7.021390 42 H 7.640039 10.048294 9.648917 14.001726 10.658144 43 H 6.475709 8.716392 8.623140 13.602101 9.838781 44 H 3.333993 5.082341 4.910936 9.717805 6.005423 45 H 2.544153 3.926752 3.461732 7.955910 4.360747 46 H 2.774375 4.798193 4.222859 8.647108 5.140029 47 H 2.688457 4.466038 4.412990 9.494354 5.621453 48 H 3.440486 5.701662 5.423489 10.295020 6.563487 21 22 23 24 25 21 C 0.000000 22 C 1.383302 0.000000 23 C 2.405287 1.399144 0.000000 24 C 2.787481 2.425456 1.398057 0.000000 25 C 2.412789 2.786282 2.404410 1.384081 0.000000 26 C 8.043785 9.086398 9.047209 7.953817 6.745990 27 C 8.763905 9.678974 9.445152 8.238326 7.150812 28 C 10.141774 11.062428 10.813317 9.589457 8.520667 29 C 10.861734 11.880825 11.761378 10.597153 9.448836 30 C 10.297954 11.412582 11.453523 10.385812 9.153601 31 C 8.934375 10.068429 10.162585 9.142425 7.882327 32 H 7.928774 8.343962 8.021947 7.237854 6.764789 33 H 9.012212 9.961484 10.016787 9.132584 8.093489 34 H 5.180585 6.064514 5.887409 4.757040 3.572751 35 H 6.788748 8.057286 8.386718 7.540806 6.169732 36 H 2.927410 4.244116 5.257463 5.271276 4.275314 37 H 1.083646 2.130963 3.382965 3.870943 3.399693 38 H 2.143720 1.083618 2.157661 3.407429 3.869883 39 H 3.871341 3.407743 2.156728 1.083866 2.145324 40 H 3.393583 3.868998 3.386586 2.139181 1.082743 41 H 8.364372 9.165802 8.797618 7.534368 6.547185 42 H 11.941941 12.952731 12.808850 11.625976 10.496579 43 H 10.997163 12.163815 12.291533 11.274070 10.009906 44 H 6.952034 8.095986 8.404201 7.645651 6.425912 45 H 5.305528 6.382760 6.653775 5.932768 4.758981 46 H 6.490141 7.486282 7.373093 6.225761 4.991017 47 H 6.810282 7.976271 8.140984 7.186916 5.869258 48 H 7.859687 8.970536 8.979879 7.879131 6.592681 26 27 28 29 30 26 C 0.000000 27 C 1.393015 0.000000 28 C 2.403000 1.383603 0.000000 29 C 2.823941 2.427470 1.383125 0.000000 30 C 2.442481 2.784319 2.377098 1.388715 0.000000 31 C 1.392498 2.374078 2.712881 2.389175 1.382378 32 H 5.614244 5.570279 6.385835 7.169317 7.207696 33 H 3.140055 3.637547 4.041348 4.052013 3.605010 34 H 3.199338 3.623954 5.005690 5.882805 5.633580 35 H 2.742891 4.024388 4.966661 5.011592 4.049797 36 H 7.309849 8.354309 9.625168 10.019137 9.172369 37 H 8.337469 9.194237 10.552636 11.156171 10.469709 38 H 10.058019 10.696370 12.079573 12.865253 12.349494 39 H 8.183192 8.286101 9.591420 10.694648 10.623196 40 H 5.940697 6.228516 7.579882 8.561990 8.361092 41 H 2.146694 1.081197 2.143032 3.399875 3.865362 42 H 3.906928 3.402270 2.144941 1.083226 2.162431 43 H 3.408016 3.866944 3.374869 2.162575 1.083219 44 H 2.748712 3.988174 4.923914 4.988128 4.063728 45 H 3.462080 4.480150 5.701878 6.131532 5.435389 46 H 3.366575 3.726974 4.814877 5.509885 5.270065 47 H 4.026512 4.764728 5.677984 5.989093 5.416062 48 H 2.700425 3.228147 3.971292 4.285230 3.892886 31 32 33 34 35 31 C 0.000000 32 H 6.480370 0.000000 33 H 3.115146 4.166744 0.000000 34 H 4.429456 5.046833 4.981969 0.000000 35 H 2.784290 7.146045 4.766112 3.485363 0.000000 36 H 7.817967 8.846406 8.531032 5.298392 5.206894 37 H 9.089691 8.423169 9.191644 5.719010 6.796616 38 H 10.992334 9.111441 10.793607 7.092717 8.920915 39 H 9.450707 7.249362 9.408471 5.022724 8.081155 40 H 7.145198 6.384693 7.524675 2.760854 5.637064 41 H 3.363217 5.215270 4.193305 3.196317 4.520898 42 H 3.383476 7.945351 4.816955 6.936401 6.015885 43 H 2.133190 8.008822 4.122289 6.549676 4.511845 44 H 2.827568 5.166668 2.688130 3.641495 2.578144 45 H 4.113670 4.607616 3.787801 2.555596 3.070625 46 H 4.276638 7.395945 6.264629 2.590016 3.059504 47 H 4.429006 8.590192 6.834690 3.844876 2.508846 48 H 3.100979 7.873001 5.763188 3.698705 2.473186 36 37 38 39 40 36 H 0.000000 37 H 2.316093 0.000000 38 H 4.705261 2.453619 0.000000 39 H 6.282372 4.954784 4.303178 0.000000 40 H 4.745330 4.295484 4.952608 2.467859 0.000000 41 H 8.290987 8.907277 10.207426 7.476189 5.574868 42 H 11.077990 12.238863 13.941218 11.685884 9.590783 43 H 9.653903 11.082462 13.066471 11.566737 9.263007 44 H 5.977889 6.969374 8.897258 8.163651 6.004544 45 H 4.843345 5.438207 7.208116 6.494383 4.450952 46 H 5.803509 6.912317 8.507329 6.457189 4.118458 47 H 5.349942 6.980149 8.899916 7.612244 5.218690 48 H 6.692623 8.125557 9.954398 8.152033 5.763937 41 42 43 44 45 41 H 0.000000 42 H 4.282695 0.000000 43 H 4.948102 2.522511 0.000000 44 H 4.472958 5.987184 4.544246 0.000000 45 H 4.556774 7.189201 6.087727 1.767433 0.000000 46 H 3.572548 6.468319 6.093905 4.764556 4.381264 47 H 4.941952 6.904831 5.982979 4.911392 4.822680 48 H 3.580131 5.181799 4.584281 4.452941 4.750016 46 47 48 46 H 0.000000 47 H 1.772926 0.000000 48 H 1.773619 1.767325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331214 0.0727402 0.0650183 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2783739556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.033806 0.004211 -0.004352 Rot= 0.999999 0.000025 0.000737 -0.000677 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 249. 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 3.11D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2406 568. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77785480 A.U. after 11 cycles NFock= 11 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 -0.000262944 0.000663275 -0.000326353 2 9 -0.000075721 0.001305795 0.000207065 3 9 -0.000851554 0.000193799 0.000442166 4 8 -0.001308869 -0.001064737 0.001590795 5 7 0.001275129 -0.000562559 0.001387953 6 7 -0.000486959 -0.001913384 0.001310160 7 7 -0.000828796 0.000752090 -0.000894986 8 7 -0.000036862 -0.000250978 -0.001234502 9 7 -0.000338445 0.000447785 -0.000877387 10 6 -0.003217506 0.000272354 -0.001721489 11 6 0.002210001 0.001043673 0.000521177 12 6 0.001742357 0.000232932 -0.000452167 13 6 -0.001069447 0.000042465 0.000179878 14 6 0.000047588 0.000020078 0.000631559 15 6 0.000189767 0.000021713 0.000252791 16 6 0.000019215 -0.000891507 0.000271334 17 6 -0.000110478 -0.000082754 -0.000261500 18 6 0.000849398 -0.000166946 -0.000300311 19 6 0.000459281 -0.000798127 0.001679286 20 6 0.000439738 -0.000097257 0.000048291 21 6 0.000433416 -0.000241714 -0.000858100 22 6 0.000595571 -0.000161774 -0.000724617 23 6 0.000218815 0.000105907 -0.000225659 24 6 -0.000844272 0.000232963 0.000675785 25 6 -0.000836333 0.000247887 0.000196216 26 6 -0.000348296 -0.001235932 -0.000474312 27 6 -0.000013914 0.000087275 0.000422981 28 6 0.000723307 -0.000021619 -0.000354486 29 6 0.000296731 -0.000168550 -0.000159806 30 6 -0.000003796 -0.000077429 0.000187909 31 6 0.000030209 -0.000019514 -0.000096000 32 1 -0.000324545 -0.000070593 -0.000169008 33 1 0.000312877 0.000212065 -0.000352807 34 1 0.000832465 0.001459565 -0.000008600 35 1 0.000281237 -0.000197592 0.000207831 36 1 0.000112010 -0.000016707 -0.000127226 37 1 -0.000129275 0.000152654 -0.000105478 38 1 0.000339626 -0.000127208 0.000046869 39 1 -0.000010683 0.000023120 0.000305450 40 1 -0.000190672 0.000184989 -0.000029420 41 1 0.000078548 -0.000026836 0.000130207 42 1 0.000100781 -0.000051171 0.000088362 43 1 -0.000104863 0.000007368 0.000080257 44 1 -0.000540482 0.000541645 -0.000758212 45 1 0.000418001 0.000080095 -0.000082136 46 1 -0.000136705 0.000000317 -0.000240453 47 1 -0.000200836 -0.000189236 -0.000023617 48 1 0.000266185 0.000102316 -0.000005688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217506 RMS 0.000674608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768447 RMS 0.000623840 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= 1.86D-04 DEPred=-3.51D-04 R=-5.30D-01 Trust test=-5.30D-01 RLast= 2.27D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00216 0.00299 0.00314 0.00583 0.00755 Eigenvalues --- 0.01067 0.01115 0.01232 0.01454 0.01537 Eigenvalues --- 0.01629 0.01686 0.01710 0.01812 0.01830 Eigenvalues --- 0.02039 0.02117 0.02127 0.02177 0.02183 Eigenvalues --- 0.02211 0.02212 0.02215 0.02224 0.02237 Eigenvalues --- 0.02242 0.02243 0.02263 0.02267 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02380 0.02480 Eigenvalues --- 0.02520 0.02551 0.02585 0.04174 0.04426 Eigenvalues --- 0.04825 0.05362 0.05430 0.05526 0.05616 Eigenvalues --- 0.05829 0.06629 0.07265 0.09534 0.12609 Eigenvalues --- 0.14837 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 0.16480 Eigenvalues --- 0.17483 0.17741 0.19573 0.21946 0.22114 Eigenvalues --- 0.22299 0.22689 0.23318 0.23513 0.23695 Eigenvalues --- 0.23728 0.24365 0.24624 0.24838 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26073 0.27378 0.27948 0.28967 0.29235 Eigenvalues --- 0.30510 0.31408 0.32881 0.34172 0.34558 Eigenvalues --- 0.34657 0.34710 0.34752 0.34881 0.35150 Eigenvalues --- 0.35417 0.35467 0.35533 0.35555 0.35580 Eigenvalues --- 0.35624 0.35647 0.35846 0.35917 0.36059 Eigenvalues --- 0.36207 0.37848 0.40328 0.42144 0.42808 Eigenvalues --- 0.43232 0.43368 0.43959 0.46061 0.46423 Eigenvalues --- 0.46935 0.47085 0.47184 0.47251 0.47435 Eigenvalues --- 0.48245 0.48474 0.48623 0.50120 0.51544 Eigenvalues --- 0.52112 0.53271 0.54089 0.55742 0.59767 Eigenvalues --- 0.62735 0.64944 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.11097802D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36490 0.34197 0.29313 Iteration 1 RMS(Cart)= 0.11205502 RMS(Int)= 0.00120413 Iteration 2 RMS(Cart)= 0.00355298 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27966 -0.00044 0.00254 -0.00485 -0.00231 3.27736 R2 3.24591 0.00045 0.00174 -0.00212 -0.00039 3.24553 R3 2.56287 0.00048 0.00226 -0.00322 -0.00096 2.56191 R4 2.54641 -0.00097 -0.00521 0.00767 0.00246 2.54887 R5 2.66136 -0.00034 -0.00483 0.00741 0.00259 2.66395 R6 1.84723 -0.00087 -0.00363 0.00570 0.00207 1.84930 R7 2.55783 -0.00165 -0.00117 0.00048 -0.00069 2.55714 R8 2.53662 0.00144 0.00385 -0.00491 -0.00105 2.53557 R9 2.74172 -0.00104 -0.00543 0.00771 0.00228 2.74401 R10 2.48965 -0.00004 -0.00038 0.00055 0.00017 2.48982 R11 2.56776 -0.00020 -0.00035 0.00032 -0.00003 2.56773 R12 2.49709 -0.00277 -0.00501 0.00598 0.00097 2.49806 R13 2.45808 -0.00068 -0.00184 0.00280 0.00096 2.45904 R14 2.61233 -0.00068 -0.00106 0.00123 0.00017 2.61250 R15 2.18799 -0.00096 -0.00093 0.00118 0.00025 2.18824 R16 2.04355 -0.00037 -0.00060 0.00047 -0.00013 2.04342 R17 2.04124 0.00013 0.00044 -0.00062 -0.00018 2.04106 R18 2.93396 -0.00032 -0.00032 0.00041 0.00009 2.93404 R19 2.05761 0.00090 0.00147 -0.00144 0.00003 2.05765 R20 2.05744 -0.00014 0.00090 -0.00160 -0.00070 2.05674 R21 2.95540 -0.00053 -0.00119 0.00261 0.00141 2.95681 R22 2.88370 -0.00046 0.00007 -0.00131 -0.00124 2.88246 R23 2.90078 0.00006 -0.00009 0.00024 0.00016 2.90094 R24 2.85000 -0.00158 -0.00217 0.00272 0.00054 2.85055 R25 2.06247 -0.00038 0.00079 -0.00143 -0.00065 2.06182 R26 2.06239 -0.00015 -0.00039 0.00044 0.00005 2.06244 R27 2.06257 0.00026 0.00061 -0.00061 -0.00000 2.06256 R28 2.06237 0.00003 -0.00001 0.00001 0.00000 2.06237 R29 2.57634 0.00055 0.00035 -0.00036 -0.00002 2.57631 R30 2.03994 -0.00016 -0.00032 0.00030 -0.00002 2.03991 R31 2.78457 0.00018 0.00004 0.00022 0.00026 2.78482 R32 2.70814 0.00072 0.00150 -0.00163 -0.00013 2.70801 R33 2.64546 -0.00072 -0.00145 0.00162 0.00018 2.64564 R34 2.64457 -0.00111 -0.00172 0.00175 0.00003 2.64459 R35 2.61406 0.00044 0.00010 0.00024 0.00034 2.61440 R36 2.04779 0.00013 0.00058 -0.00078 -0.00020 2.04759 R37 2.64400 -0.00099 -0.00127 0.00108 -0.00019 2.64381 R38 2.04774 -0.00002 0.00021 -0.00037 -0.00016 2.04758 R39 2.64194 -0.00060 -0.00110 0.00117 0.00007 2.64202 R40 2.61553 0.00051 0.00027 0.00005 0.00032 2.61585 R41 2.04821 -0.00013 0.00004 -0.00024 -0.00019 2.04802 R42 2.04609 -0.00000 0.00012 -0.00019 -0.00007 2.04601 R43 2.63242 -0.00034 -0.00054 0.00043 -0.00011 2.63230 R44 2.63144 0.00057 0.00000 0.00039 0.00039 2.63183 R45 2.61463 -0.00020 0.00058 -0.00114 -0.00056 2.61407 R46 2.04317 0.00012 0.00009 0.00005 0.00014 2.04331 R47 2.61373 -0.00030 0.00037 -0.00082 -0.00045 2.61328 R48 2.62429 0.00028 0.00014 0.00008 0.00022 2.62451 R49 2.04700 -0.00009 -0.00006 -0.00002 -0.00008 2.04692 R50 2.61232 -0.00010 -0.00042 0.00061 0.00020 2.61252 R51 2.04699 0.00005 0.00021 -0.00026 -0.00006 2.04693 A1 1.56388 -0.00097 -0.00184 0.00207 0.00024 1.56413 A2 1.85683 0.00018 0.00707 -0.01007 -0.00300 1.85383 A3 1.90748 0.00107 0.00033 0.00166 0.00199 1.90947 A4 2.11322 -0.00075 -0.00461 0.00578 0.00117 2.11439 A5 2.26188 -0.00032 0.00416 -0.00718 -0.00303 2.25886 A6 1.79692 -0.00248 -0.00267 -0.00051 -0.00319 1.79373 A7 1.79142 -0.00147 -0.00097 -0.00197 -0.00294 1.78848 A8 1.95995 -0.00020 0.00029 0.00002 0.00031 1.96026 A9 2.00048 0.00255 0.00295 0.00066 0.00361 2.00409 A10 2.12777 -0.00132 -0.00122 -0.00086 -0.00208 2.12569 A11 2.15490 -0.00124 -0.00172 0.00019 -0.00153 2.15337 A12 1.92848 0.00033 0.00035 0.00017 0.00052 1.92900 A13 2.14393 0.00030 0.00050 0.00026 0.00076 2.14469 A14 2.21069 -0.00063 -0.00081 -0.00052 -0.00133 2.20937 A15 1.96414 0.00109 0.00072 0.00123 0.00195 1.96609 A16 1.89911 -0.00033 0.00361 -0.00671 -0.00310 1.89601 A17 1.85832 -0.00051 -0.00289 0.00273 -0.00016 1.85816 A18 1.92909 -0.00058 -0.00359 0.00488 0.00129 1.93039 A19 1.91677 -0.00009 0.00041 -0.00091 -0.00050 1.91627 A20 1.89393 0.00041 0.00188 -0.00147 0.00041 1.89434 A21 1.91551 -0.00030 0.00234 -0.00472 -0.00238 1.91313 A22 1.92417 -0.00093 -0.00325 0.00651 0.00327 1.92745 A23 1.87104 0.00063 -0.00112 -0.00015 -0.00127 1.86976 A24 1.91031 0.00150 0.00179 0.00127 0.00306 1.91337 A25 1.91389 -0.00101 -0.00127 0.00078 -0.00049 1.91340 A26 1.92861 0.00007 0.00145 -0.00378 -0.00233 1.92628 A27 1.94781 0.00036 -0.00202 0.00219 0.00019 1.94800 A28 1.93455 -0.00024 -0.00410 0.00930 0.00521 1.93976 A29 1.88274 -0.00008 0.00186 -0.00388 -0.00204 1.88069 A30 1.91181 -0.00087 -0.00143 -0.00092 -0.00232 1.90949 A31 1.89958 -0.00010 0.00284 -0.00548 -0.00264 1.89694 A32 1.88578 0.00098 0.00318 -0.00165 0.00152 1.88730 A33 1.92492 0.00029 -0.00254 0.00443 0.00189 1.92681 A34 1.92410 0.00015 0.00253 -0.00326 -0.00073 1.92338 A35 1.93378 -0.00024 -0.00042 -0.00014 -0.00056 1.93322 A36 1.89587 -0.00013 0.00110 -0.00166 -0.00056 1.89531 A37 1.89710 -0.00016 -0.00168 0.00186 0.00019 1.89729 A38 1.88712 0.00008 0.00104 -0.00131 -0.00027 1.88685 A39 1.98203 0.00114 0.00104 -0.00108 -0.00005 1.98198 A40 2.13816 0.00149 -0.00150 0.00351 0.00199 2.14014 A41 2.16262 -0.00263 0.00056 -0.00296 -0.00242 2.16020 A42 1.92712 0.00050 0.00064 -0.00007 0.00056 1.92768 A43 2.10972 -0.00020 0.00146 -0.00266 -0.00120 2.10852 A44 2.24613 -0.00029 -0.00211 0.00274 0.00063 2.24676 A45 1.99171 -0.00047 -0.00012 -0.00100 -0.00112 1.99059 A46 2.08606 0.00026 -0.00055 0.00160 0.00105 2.08711 A47 2.20536 0.00020 0.00065 -0.00058 0.00007 2.20543 A48 2.11155 0.00024 0.00144 -0.00198 -0.00054 2.11101 A49 2.09359 0.00021 -0.00025 0.00093 0.00067 2.09427 A50 2.07804 -0.00045 -0.00119 0.00105 -0.00013 2.07790 A51 2.10669 0.00031 0.00072 -0.00061 0.00012 2.10681 A52 2.09955 -0.00033 -0.00162 0.00182 0.00021 2.09976 A53 2.07684 0.00002 0.00086 -0.00118 -0.00032 2.07652 A54 2.08809 0.00034 0.00159 -0.00192 -0.00034 2.08776 A55 2.09779 0.00020 0.00187 -0.00231 -0.00044 2.09736 A56 2.09727 -0.00054 -0.00346 0.00423 0.00077 2.09804 A57 2.09209 0.00017 0.00097 -0.00112 -0.00015 2.09194 A58 2.09238 0.00065 0.00243 -0.00287 -0.00044 2.09194 A59 2.09871 -0.00082 -0.00340 0.00399 0.00059 2.09930 A60 2.08723 0.00059 0.00265 -0.00316 -0.00051 2.08671 A61 2.09700 -0.00058 -0.00338 0.00411 0.00073 2.09773 A62 2.09895 -0.00001 0.00073 -0.00095 -0.00021 2.09873 A63 2.10758 0.00003 -0.00039 0.00067 0.00028 2.10786 A64 2.08522 -0.00027 -0.00213 0.00280 0.00068 2.08590 A65 2.09035 0.00024 0.00253 -0.00349 -0.00096 2.08939 A66 2.10865 -0.00157 -0.00195 0.00054 -0.00139 2.10726 A67 2.13380 0.00136 0.00083 0.00056 0.00140 2.13520 A68 2.04071 0.00020 0.00103 -0.00106 -0.00002 2.04069 A69 2.09206 0.00007 0.00027 -0.00052 -0.00024 2.09181 A70 2.09160 -0.00011 -0.00182 0.00265 0.00083 2.09242 A71 2.09953 0.00004 0.00154 -0.00213 -0.00059 2.09895 A72 2.06730 0.00010 0.00203 -0.00307 -0.00103 2.06627 A73 2.07514 -0.00011 -0.00039 0.00047 0.00008 2.07522 A74 2.14075 0.00001 -0.00165 0.00260 0.00095 2.14170 A75 2.06112 0.00003 0.00134 -0.00209 -0.00075 2.06037 A76 2.10062 -0.00012 -0.00285 0.00427 0.00142 2.10204 A77 2.12144 0.00009 0.00151 -0.00218 -0.00067 2.12077 A78 2.07910 0.00014 -0.00019 0.00054 0.00035 2.07946 A79 2.12169 0.00005 0.00158 -0.00233 -0.00075 2.12094 A80 2.08239 -0.00019 -0.00138 0.00178 0.00040 2.08279 A81 2.07670 0.00093 0.00135 -0.00088 0.00047 2.07718 A82 2.05387 -0.00048 -0.00056 0.00036 -0.00020 2.05367 A83 2.15261 -0.00045 -0.00079 0.00052 -0.00028 2.15234 A84 3.13245 0.00082 0.00710 0.00081 0.00791 3.14035 A85 3.14617 -0.00029 -0.00401 0.00422 0.00021 3.14638 D1 0.00410 -0.00009 -0.00437 0.00830 0.00394 0.00804 D2 3.11727 -0.00041 0.00109 -0.01169 -0.01062 3.10665 D3 0.00352 0.00008 0.00307 -0.00514 -0.00207 0.00145 D4 -3.11742 0.00006 0.00380 -0.00584 -0.00204 -3.11946 D5 1.27891 -0.00015 -0.04852 0.06122 0.01269 1.29161 D6 -0.82659 -0.00123 -0.05019 0.05853 0.00834 -0.81825 D7 -2.92674 -0.00116 -0.04940 0.05946 0.01006 -2.91667 D8 0.00094 0.00007 0.00165 -0.00226 -0.00060 0.00034 D9 3.10873 0.00012 -0.00144 0.00472 0.00328 3.11201 D10 -0.00159 -0.00008 -0.00166 0.00155 -0.00011 -0.00170 D11 -3.12975 -0.00011 -0.00582 0.00832 0.00251 -3.12723 D12 -3.10561 -0.00013 0.00204 -0.00657 -0.00453 -3.11014 D13 0.04942 -0.00016 -0.00211 0.00021 -0.00191 0.04751 D14 -1.56744 -0.00017 -0.01090 0.01721 0.00631 -1.56114 D15 2.57160 0.00008 -0.00939 0.01495 0.00556 2.57716 D16 0.53342 0.00004 -0.01187 0.01859 0.00672 0.54014 D17 1.53274 -0.00007 -0.01485 0.02603 0.01118 1.54392 D18 -0.61141 0.00017 -0.01334 0.02377 0.01043 -0.60097 D19 -2.64958 0.00013 -0.01581 0.02741 0.01159 -2.63799 D20 -0.00002 -0.00004 -0.00118 0.00232 0.00114 0.00112 D21 3.13321 0.00002 0.00003 0.00036 0.00039 3.13360 D22 -0.00089 -0.00001 0.00023 -0.00144 -0.00121 -0.00210 D23 -3.13398 -0.00007 -0.00101 0.00057 -0.00044 -3.13442 D24 0.00146 0.00005 0.00086 -0.00012 0.00074 0.00220 D25 3.12898 0.00009 0.00522 -0.00721 -0.00198 3.12700 D26 -0.01052 0.00007 0.00439 -0.00904 -0.00466 -0.01518 D27 -3.12324 0.00032 -0.00112 0.01115 0.01001 -3.11323 D28 0.01351 -0.00002 -0.00197 0.00500 0.00303 0.01654 D29 -3.13874 -0.00006 -0.00377 0.00641 0.00264 -3.13610 D30 0.94087 0.00016 -0.02192 0.02182 -0.00009 0.94078 D31 3.05474 -0.00022 -0.02330 0.02770 0.00439 3.05913 D32 -1.11011 0.00018 -0.02118 0.02433 0.00314 -1.10697 D33 3.06811 0.00008 -0.01935 0.01756 -0.00179 3.06632 D34 -1.10121 -0.00030 -0.02074 0.02344 0.00269 -1.09851 D35 1.01713 0.00009 -0.01862 0.02006 0.00144 1.01857 D36 -1.12598 0.00017 -0.01902 0.01823 -0.00079 -1.12676 D37 0.98790 -0.00022 -0.02041 0.02410 0.00369 0.99159 D38 3.10623 0.00018 -0.01829 0.02073 0.00244 3.10867 D39 -1.01287 -0.00068 -0.02180 -0.06007 -0.08187 -1.09474 D40 1.12318 -0.00171 -0.02790 -0.05310 -0.08101 1.04217 D41 -3.09871 -0.00071 -0.02528 -0.05216 -0.07743 3.10704 D42 -3.12149 -0.00068 -0.02381 -0.05915 -0.08296 3.07874 D43 -0.98544 -0.00172 -0.02991 -0.05218 -0.08210 -1.06754 D44 1.07585 -0.00072 -0.02728 -0.05124 -0.07853 0.99733 D45 1.05228 -0.00044 -0.02432 -0.05854 -0.08285 0.96943 D46 -3.09486 -0.00148 -0.03041 -0.05158 -0.08199 3.10634 D47 -1.03356 -0.00048 -0.02779 -0.05063 -0.07842 -1.11198 D48 -0.03663 0.00043 0.01629 0.00630 0.02259 -0.01404 D49 3.11231 0.00083 0.02435 0.00047 0.02483 3.13714 D50 2.04195 -0.00013 0.01775 0.00100 0.01874 2.06069 D51 -1.09230 0.00027 0.02580 -0.00483 0.02098 -1.07132 D52 -2.13395 0.00113 0.02007 0.00067 0.02074 -2.11321 D53 1.01499 0.00153 0.02813 -0.00515 0.02298 1.03797 D54 1.00973 -0.00030 -0.00913 0.01702 0.00789 1.01762 D55 3.10328 -0.00018 -0.00778 0.01570 0.00793 3.11121 D56 -1.09159 -0.00014 -0.00510 0.01187 0.00677 -1.08482 D57 -1.13932 0.00038 -0.00157 0.00433 0.00276 -1.13656 D58 0.95423 0.00050 -0.00021 0.00301 0.00280 0.95704 D59 3.04255 0.00054 0.00246 -0.00082 0.00164 3.04419 D60 3.08558 -0.00025 -0.00625 0.01004 0.00379 3.08937 D61 -1.10405 -0.00013 -0.00489 0.00872 0.00383 -1.10022 D62 0.98426 -0.00008 -0.00222 0.00489 0.00267 0.98693 D63 2.41368 -0.00003 -0.01402 0.00719 -0.00682 2.40685 D64 -0.75931 -0.00031 -0.00799 -0.01484 -0.02282 -0.78213 D65 -1.71264 -0.00034 -0.02028 0.01564 -0.00465 -1.71730 D66 1.39756 -0.00063 -0.01426 -0.00639 -0.02066 1.37690 D67 0.35423 -0.00038 -0.01583 0.00758 -0.00825 0.34598 D68 -2.81875 -0.00067 -0.00980 -0.01445 -0.02426 -2.84301 D69 -0.01015 -0.00005 -0.00135 0.00132 -0.00002 -0.01017 D70 -3.14023 -0.00001 0.00062 -0.00022 0.00040 -3.13983 D71 3.10873 -0.00003 -0.00209 0.00200 -0.00009 3.10864 D72 -0.02135 0.00002 -0.00013 0.00046 0.00033 -0.02102 D73 2.84008 0.00005 0.00164 -0.00162 0.00002 2.84010 D74 -0.30265 0.00003 0.00035 -0.00018 0.00017 -0.30247 D75 -0.31359 0.00000 -0.00042 -0.00002 -0.00044 -0.31403 D76 2.82687 -0.00002 -0.00170 0.00142 -0.00028 2.82659 D77 3.13046 -0.00003 -0.00252 0.00353 0.00101 3.13147 D78 -0.02706 -0.00006 -0.00449 0.00592 0.00143 -0.02563 D79 -0.01001 -0.00000 -0.00125 0.00210 0.00085 -0.00916 D80 3.11565 -0.00003 -0.00321 0.00449 0.00128 3.11693 D81 -3.13387 0.00004 0.00267 -0.00359 -0.00092 -3.13479 D82 -0.00157 0.00007 0.00428 -0.00573 -0.00144 -0.00301 D83 0.00661 0.00001 0.00141 -0.00217 -0.00077 0.00585 D84 3.13891 0.00004 0.00303 -0.00432 -0.00129 3.13762 D85 0.00695 -0.00001 -0.00017 -0.00005 -0.00021 0.00674 D86 3.13984 -0.00002 -0.00053 0.00040 -0.00013 3.13971 D87 -3.11891 0.00002 0.00180 -0.00243 -0.00064 -3.11955 D88 0.01397 0.00002 0.00143 -0.00199 -0.00055 0.01342 D89 3.13776 0.00003 0.00180 -0.00260 -0.00080 3.13696 D90 -0.00043 0.00003 0.00146 -0.00198 -0.00053 -0.00095 D91 0.00487 0.00002 0.00214 -0.00301 -0.00088 0.00400 D92 -3.13331 0.00002 0.00179 -0.00240 -0.00061 -3.13392 D93 -3.14110 -0.00002 -0.00164 0.00252 0.00088 -3.14022 D94 0.00491 -0.00004 -0.00263 0.00360 0.00097 0.00588 D95 -0.00292 -0.00002 -0.00130 0.00191 0.00061 -0.00231 D96 -3.14009 -0.00004 -0.00229 0.00299 0.00070 -3.13940 D97 -0.00023 -0.00000 -0.00014 0.00019 0.00004 -0.00019 D98 -3.13250 -0.00003 -0.00175 0.00230 0.00055 -3.13195 D99 3.13694 0.00002 0.00084 -0.00088 -0.00004 3.13690 D100 0.00467 -0.00001 -0.00076 0.00123 0.00047 0.00514 D101 -3.12876 0.00008 0.00285 -0.00223 0.00063 -3.12814 D102 0.01371 0.00017 0.00019 0.00262 0.00281 0.01652 D103 0.00586 -0.00030 -0.00479 0.00331 -0.00149 0.00437 D104 -3.13485 -0.00020 -0.00746 0.00815 0.00069 -3.13416 D105 -0.01444 0.00048 0.00045 0.00329 0.00375 -0.01069 D106 3.12876 -0.00013 -0.00379 0.00335 -0.00043 3.12834 D107 3.13423 0.00087 0.00824 -0.00233 0.00591 3.14014 D108 -0.00575 0.00027 0.00400 -0.00227 0.00173 -0.00402 D109 3.13825 0.00015 0.00271 -0.00224 0.00046 3.13872 D110 -0.00221 0.00012 0.00248 -0.00238 0.00010 -0.00211 D111 -0.00423 0.00005 0.00539 -0.00711 -0.00172 -0.00595 D112 3.13849 0.00002 0.00516 -0.00725 -0.00208 3.13641 D113 3.14076 0.00009 0.00074 0.00002 0.00077 3.14153 D114 0.00188 -0.00009 -0.00169 0.00153 -0.00017 0.00170 D115 -0.00197 0.00012 0.00097 0.00016 0.00113 -0.00084 D116 -3.14085 -0.00006 -0.00146 0.00166 0.00019 -3.14066 D117 0.00221 -0.00015 -0.00187 0.00096 -0.00090 0.00131 D118 -3.13750 -0.00028 -0.00263 0.00055 -0.00207 -3.13957 D119 3.14106 0.00002 0.00060 -0.00055 0.00005 3.14111 D120 0.00135 -0.00011 -0.00016 -0.00096 -0.00112 0.00023 D121 -3.13829 -0.00064 -0.00485 0.00019 -0.00466 3.14024 D122 0.00171 -0.00004 -0.00066 0.00012 -0.00054 0.00118 D123 0.00146 -0.00051 -0.00410 0.00058 -0.00352 -0.00206 D124 3.14146 0.00009 0.00008 0.00052 0.00060 -3.14112 Item Value Threshold Converged? Maximum Force 0.002768 0.000002 NO RMS Force 0.000624 0.000001 NO Maximum Displacement 0.429448 0.000006 NO RMS Displacement 0.112642 0.000004 NO Predicted change in Energy=-4.212479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977737 7.911987 6.693036 2 9 0 -1.990061 10.797103 2.795622 3 9 0 2.403142 9.339504 -0.017980 4 8 0 1.089585 8.452929 4.514591 5 7 0 1.120885 11.253418 5.063080 6 7 0 2.147414 11.001503 5.907994 7 7 0 2.687658 12.671299 4.491839 8 7 0 -0.489381 7.383640 6.508359 9 7 0 3.764282 4.199369 11.980157 10 6 0 3.059170 11.872810 5.526577 11 6 0 1.463214 12.247680 4.229660 12 6 0 -0.103118 10.473918 5.114950 13 6 0 -0.051855 9.218951 4.202215 14 6 0 -1.350946 8.370105 4.402299 15 6 0 -1.388892 7.162679 3.455069 16 6 0 -1.474760 7.892829 5.827880 17 6 0 -2.195030 7.199529 8.045603 18 6 0 -0.874391 6.993053 7.777395 19 6 0 2.982071 4.675338 11.271293 20 6 0 0.120095 6.400443 8.689261 21 6 0 -0.120672 6.324752 10.066334 22 6 0 0.811327 5.756589 10.916384 23 6 0 2.010639 5.259734 10.394740 24 6 0 2.267297 5.334927 9.022465 25 6 0 1.325291 5.902157 8.181620 26 6 0 0.081406 9.650128 2.745177 27 6 0 1.198210 9.288897 1.995120 28 6 0 1.307782 9.703364 0.679922 29 6 0 0.343099 10.473228 0.056168 30 6 0 -0.777492 10.837733 0.791192 31 6 0 -0.884698 10.422937 2.105616 32 1 0 4.021410 11.941241 6.015131 33 1 0 0.797068 12.633185 3.471892 34 1 0 0.898439 8.013016 5.367595 35 1 0 -2.205227 9.012713 4.183910 36 1 0 -2.747960 6.959176 8.941016 37 1 0 -1.036896 6.724896 10.484036 38 1 0 0.616683 5.704152 11.980999 39 1 0 3.195947 4.947744 8.619671 40 1 0 1.517605 5.953545 7.117373 41 1 0 1.974577 8.683411 2.442100 42 1 0 0.466214 10.776644 -0.976339 43 1 0 -1.568175 11.438142 0.358030 44 1 0 -0.936865 11.116484 4.836405 45 1 0 -0.231751 10.170286 6.152171 46 1 0 -0.516027 6.527039 3.613859 47 1 0 -2.287953 6.570567 3.635021 48 1 0 -1.399981 7.488234 2.413457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948660 0.000000 3 F 8.719484 5.416750 0.000000 4 O 4.645573 4.234882 4.801630 0.000000 5 N 5.533590 3.876541 5.578926 2.853868 0.000000 6 N 6.035609 5.181441 6.159935 3.091246 1.353182 7 N 7.719652 5.317031 5.614292 4.510988 2.188946 8 N 2.550524 5.261956 7.401702 2.758917 4.433618 9 N 9.337666 12.688508 13.123604 8.998969 10.227077 10 C 7.313891 5.840376 6.131078 4.074183 2.086966 11 C 6.677462 4.010703 5.232915 3.823731 1.341765 12 C 4.161404 3.007371 5.823675 2.422265 1.452065 13 C 4.058711 2.868049 4.883809 1.409701 2.501093 14 C 2.846717 2.979966 5.879777 2.444517 3.854877 15 C 3.683792 3.742367 5.583920 2.988341 5.061504 16 C 1.734302 4.230240 7.162756 2.935013 4.314608 17 C 1.717459 6.367641 9.525967 4.982745 6.027002 18 C 2.538571 6.366599 8.775872 4.078520 5.431330 19 C 8.182643 11.577353 12.228544 7.968984 9.234558 20 C 3.983246 7.649729 9.469236 4.751892 6.140206 21 C 4.696943 8.738408 10.823666 6.067594 7.132024 22 C 6.069548 9.959986 11.616000 6.952023 8.035678 23 C 6.754329 10.218349 11.190323 6.754331 8.071091 24 C 6.291094 9.313110 9.888616 5.606234 7.212456 25 C 4.977083 7.997564 8.956035 4.473153 6.197021 26 C 5.288202 2.368348 3.622427 2.362316 3.003952 27 C 6.434659 3.616705 2.346699 2.656761 3.643857 28 C 7.598174 4.067951 1.348805 4.039293 4.652921 29 C 7.850856 3.612913 2.352574 4.951403 5.126677 30 C 6.944987 2.343014 3.607754 4.799685 4.693150 31 C 5.632948 1.355705 4.061204 3.685361 3.668604 32 H 8.104474 6.914627 6.766554 4.797451 3.129304 33 H 6.849426 3.405382 5.060337 4.318255 2.130843 34 H 4.097773 4.765461 5.747010 0.978609 3.262272 35 H 2.846767 2.271055 6.244977 3.358347 4.105693 36 H 2.452358 7.284913 10.604877 6.045766 6.960378 37 H 4.421281 8.752319 11.356160 6.568279 7.385817 38 H 6.764388 10.821479 12.664230 7.970361 8.882915 39 H 7.114284 9.748293 9.722402 5.794372 7.531052 40 H 4.921754 7.378435 7.947462 3.633812 5.697908 41 H 6.571984 4.506775 2.581883 2.265293 3.768721 42 H 8.881800 4.501266 2.595287 5.994878 6.093479 43 H 7.385996 2.555538 4.507441 5.766471 5.422422 44 H 4.228598 2.318624 6.154540 3.362231 2.074721 45 H 3.596233 3.840699 6.760445 2.716047 2.046685 46 H 4.178448 4.590831 5.442588 2.664275 5.207531 47 H 3.409790 4.319368 6.558796 3.965437 5.965620 48 H 4.580794 3.382730 4.878815 3.397549 5.248988 6 7 8 9 10 6 N 0.000000 7 N 2.255123 0.000000 8 N 4.516863 6.489936 0.000000 9 N 9.260370 11.358152 7.627176 0.000000 10 C 1.317557 1.358782 5.805924 10.051248 0.000000 11 C 2.199520 1.321914 5.715240 11.407910 2.090358 12 C 2.443800 3.606270 3.411833 10.072627 3.482298 13 C 3.305141 4.416733 2.979613 10.012767 4.298300 14 C 4.629243 5.900730 2.480100 10.049106 5.743002 15 C 5.767050 6.930949 3.190693 10.392956 6.801598 16 C 4.773930 6.476458 1.301267 8.884802 6.040493 17 C 6.154770 8.149242 2.303531 7.745649 7.469382 18 C 5.356644 7.464955 1.382477 6.854572 6.659663 19 C 8.335585 10.487281 6.486249 1.157968 9.209306 20 C 5.745887 7.970845 2.468698 5.380968 6.970476 21 C 6.656425 8.901706 3.730466 4.824193 7.842305 22 C 7.374158 9.623337 4.875430 3.503782 8.456416 23 C 7.288176 9.499153 5.085768 2.590981 8.278358 24 C 6.467177 8.632823 4.256433 3.504055 7.456018 25 C 5.643455 7.828909 2.878825 4.824629 6.760495 26 C 4.012233 4.355555 4.429933 11.338395 4.641506 27 C 4.375453 4.460124 5.181437 11.497347 4.755099 28 C 5.451870 5.024282 6.525458 12.807173 5.591414 29 C 6.146421 5.477559 7.202038 13.901342 6.265879 30 C 5.896063 5.391106 6.685789 13.780005 6.181847 31 C 4.897603 4.848807 5.364489 12.563931 5.418413 32 H 2.099154 2.152277 6.431348 9.776719 1.081329 33 H 3.228067 2.148506 6.199419 12.341968 3.149128 34 H 3.283751 5.066346 1.903550 8.153707 4.426290 35 H 5.086573 6.117222 3.316785 10.935482 6.139771 36 H 7.035930 9.053700 3.346516 7.698194 8.338163 37 H 7.026332 9.227049 4.066905 5.627431 8.237425 38 H 8.202832 10.436359 5.830424 3.488803 9.256223 39 H 6.715698 8.772152 4.896210 3.489404 7.585676 40 H 5.228875 7.306892 2.538517 5.636609 6.320186 41 H 4.173229 4.540173 4.928992 10.690379 4.567560 42 H 7.090207 6.198831 8.273230 14.899953 7.086107 43 H 6.693157 6.059800 7.445088 14.693835 6.950909 44 H 3.267155 3.958958 4.114583 10.999112 4.125126 45 H 2.531989 4.187448 2.821106 9.251246 3.757675 46 H 5.690149 6.984726 3.018710 9.681634 6.709530 47 H 6.668738 7.918951 3.485975 10.577968 7.764244 48 H 6.094165 6.920451 4.196231 11.358168 6.985703 11 12 13 14 15 11 C 0.000000 12 C 2.526532 0.000000 13 C 3.386648 1.552628 0.000000 14 C 4.794255 2.547739 1.564676 0.000000 15 C 5.881473 3.920806 2.564010 1.535110 0.000000 16 C 5.490967 3.008602 2.534964 1.508445 2.484095 17 C 7.309445 4.866872 4.841786 3.918723 4.660925 18 C 6.757360 4.449708 4.291049 3.676228 4.356144 19 C 10.451405 9.002359 8.934260 8.922411 9.294382 20 C 7.475438 5.423903 5.301617 4.941819 5.500437 21 C 8.465017 6.460038 6.539802 6.146408 6.783754 22 C 9.341920 7.532996 7.603493 7.344331 7.905015 23 C 9.334842 7.715690 7.633915 7.542150 7.958458 24 C 8.450069 6.877264 6.610516 6.606809 6.906829 25 C 7.476808 5.687338 5.360347 5.247503 5.594282 26 C 3.295506 2.515651 1.525330 2.536956 2.975420 27 C 3.717229 3.582047 2.537483 3.624484 3.653129 28 C 4.370165 4.717400 3.806549 4.764715 4.629101 29 C 4.671335 5.078423 4.349587 5.116813 5.050947 30 C 4.339560 4.391130 3.844747 4.411137 4.579965 31 C 3.654304 3.109591 2.557134 3.115487 3.564340 32 H 3.134673 4.469350 5.223889 6.649545 7.658977 33 H 1.080082 2.858742 3.593193 4.863483 5.891107 34 H 4.421113 2.668892 1.927551 2.473670 3.100438 35 H 4.891274 2.724117 2.163302 1.091070 2.149474 36 H 8.240092 5.829870 5.901847 4.954021 5.655448 37 H 8.710275 6.614695 6.830219 6.308159 7.051378 38 H 10.179274 8.391151 8.562140 8.271371 8.879252 39 H 8.692733 7.328403 6.950205 7.083291 7.252571 40 H 6.925169 5.202904 4.650186 4.630333 4.829307 41 H 4.020059 3.829733 2.737012 3.872938 3.827748 42 H 5.500944 6.125323 5.432515 6.166299 6.011617 43 H 4.983392 5.069951 4.690607 5.080960 5.282365 44 H 2.721786 1.088859 2.187709 2.811141 4.212481 45 H 3.299169 1.088378 2.177092 2.748691 4.202265 46 H 6.084598 4.242832 2.794282 2.171548 1.091396 47 H 6.830406 4.711671 3.512233 2.169109 1.091462 48 H 5.843697 4.230156 2.830632 2.176141 1.091359 16 17 18 19 20 16 C 0.000000 17 C 2.432642 0.000000 18 C 2.229495 1.363325 0.000000 19 C 7.736041 6.601439 5.696615 0.000000 20 C 3.599761 2.532319 1.473665 4.223006 0.000000 21 C 4.717722 3.025153 2.500791 3.714769 1.400010 22 C 5.973490 4.400186 3.771437 2.450958 2.419179 23 C 6.319605 5.193159 4.263600 1.433019 2.789988 24 C 5.545378 4.933899 3.764277 2.450141 2.420087 25 C 4.164511 3.754243 2.488383 3.714308 1.399459 26 C 3.874637 6.267544 5.770339 10.288685 6.774517 27 C 4.876866 7.244852 6.557536 10.512586 7.370008 28 C 6.125525 8.531831 7.904543 11.843202 8.744678 29 C 6.578430 8.999460 8.556358 12.898013 9.548173 30 C 5.875957 8.238472 7.974835 12.725642 9.103555 31 C 4.539259 6.884096 6.628219 11.488970 7.780389 32 H 6.828805 8.077795 7.180460 9.027780 7.285030 33 H 5.760456 7.706886 7.289871 11.354832 8.156366 34 H 2.420409 4.171695 3.160757 7.094735 3.773549 35 H 2.119046 4.266193 4.331660 9.795502 5.703442 36 H 3.490611 1.079475 2.205770 6.593888 2.932798 37 H 4.820329 2.740895 2.724742 4.579581 2.159888 38 H 6.857500 5.062532 4.642720 2.675294 3.401024 39 H 6.187335 5.870496 4.632533 2.674145 3.402358 40 H 3.791815 4.024643 2.690325 4.586232 2.150252 41 H 4.897597 7.140502 6.280072 9.748556 6.904931 42 H 7.640757 10.063469 9.630194 13.912583 10.615778 43 H 6.518990 8.800998 8.676816 13.621291 9.881198 44 H 3.415305 5.217707 5.065177 9.912326 6.180834 45 H 2.614774 4.032982 3.626176 8.168752 4.557668 46 H 2.772443 4.786611 4.204834 8.619848 5.116677 47 H 2.686688 4.456171 4.397262 9.469830 5.601158 48 H 3.439124 5.695306 5.412326 10.275019 6.548254 21 22 23 24 25 21 C 0.000000 22 C 1.383480 0.000000 23 C 2.405120 1.399045 0.000000 24 C 2.787797 2.425815 1.398094 0.000000 25 C 2.412787 2.786446 2.404228 1.384248 0.000000 26 C 8.043525 9.080807 9.028473 7.924861 6.719334 27 C 8.698856 9.602907 9.351354 8.133904 7.054002 28 C 10.077710 10.982197 10.705959 9.465830 8.409813 29 C 10.845661 11.849482 11.698175 10.511858 9.374560 30 C 10.335699 11.439488 11.450585 10.358836 9.132363 31 C 8.986205 10.113404 10.185835 9.146896 7.889191 32 H 8.069327 8.519204 8.238126 7.467553 6.959401 33 H 9.171981 10.134507 10.186578 9.286280 8.232089 34 H 5.095779 5.990668 5.838642 4.733286 3.543538 35 H 6.795101 8.064002 8.392424 7.545938 6.174285 36 H 2.927708 4.244622 5.257916 5.272344 4.276137 37 H 1.083539 2.130838 3.382624 3.871162 3.399698 38 H 2.143544 1.083532 2.157970 3.407899 3.869962 39 H 3.871556 3.408157 2.157120 1.083764 2.145261 40 H 3.393835 3.869122 3.386088 2.138714 1.082704 41 H 8.251199 9.040626 8.658369 7.389129 6.410853 42 H 11.920755 12.913439 12.732753 11.525288 10.409940 43 H 11.067664 12.223785 12.317313 11.270870 10.011386 44 H 7.139960 8.291610 8.595604 7.824075 6.595228 45 H 5.488273 6.577724 6.865947 6.153415 4.975939 46 H 6.467740 7.462060 7.346459 6.198471 4.964411 47 H 6.791120 7.955271 8.117264 7.162517 5.845842 48 H 7.845816 8.954788 8.960994 7.859048 6.573770 26 27 28 29 30 26 C 0.000000 27 C 1.392955 0.000000 28 C 2.402522 1.383306 0.000000 29 C 2.824314 2.427630 1.382886 0.000000 30 C 2.442575 2.784194 2.376456 1.388830 0.000000 31 C 1.392706 2.374186 2.712445 2.389614 1.382483 32 H 5.609405 5.582640 6.390330 7.155017 7.178909 33 H 3.152604 3.677775 4.079187 4.066776 3.590131 34 H 3.197617 3.618194 4.999912 5.879822 5.633049 35 H 2.775778 4.055917 5.009608 5.066096 4.108487 36 H 7.323589 8.321378 9.603400 10.042099 9.238268 37 H 8.348504 9.145025 10.511396 11.166683 10.532518 38 H 10.057716 10.625740 12.007733 12.846032 12.389882 39 H 8.143860 8.168307 9.445671 10.583161 10.571910 40 H 5.902838 6.120790 7.452915 8.465673 8.315248 41 H 2.147206 1.081273 2.142473 3.399682 3.865293 42 H 3.907275 3.402760 2.145546 1.083184 2.162106 43 H 3.408311 3.866808 3.374048 2.162209 1.083189 44 H 2.749602 3.996438 4.930690 4.990266 4.057937 45 H 3.460670 4.483604 5.703831 6.130537 5.429863 46 H 3.296243 3.631362 4.692900 5.382163 5.159254 47 H 3.986148 4.715074 5.610378 5.912816 5.345799 48 H 2.641653 3.188729 3.904348 4.183938 3.773379 31 32 33 34 35 31 C 0.000000 32 H 6.454413 0.000000 33 H 3.095197 4.164520 0.000000 34 H 4.430328 5.059960 4.994990 0.000000 35 H 2.837576 7.120439 4.756949 3.468897 0.000000 36 H 7.886196 8.899783 8.641350 5.213074 5.209763 37 H 9.159508 8.530406 9.351014 5.619852 6.803725 38 H 11.047365 9.278202 10.974923 7.010517 8.927729 39 H 9.437283 7.508263 9.556162 5.024980 8.085333 40 H 7.131917 6.583045 7.643709 2.772455 5.641204 41 H 3.363722 5.250669 4.248259 3.188421 4.540165 42 H 3.383566 7.929461 4.831456 6.933250 6.072579 43 H 2.133504 7.968648 4.088843 6.550681 4.574484 44 H 2.817967 5.162762 2.677462 3.644451 2.541721 45 H 4.106675 4.609169 3.782623 2.558652 3.018051 46 H 4.193893 7.461101 6.247351 2.698969 3.058909 47 H 4.375952 8.620738 6.804359 3.903276 2.504436 48 H 2.995457 7.886241 5.693665 3.779558 2.471226 36 37 38 39 40 36 H 0.000000 37 H 2.315930 0.000000 38 H 4.705040 2.452987 0.000000 39 H 6.283243 4.954905 4.303868 0.000000 40 H 4.746790 4.295914 4.952647 2.466853 0.000000 41 H 8.216523 8.807808 10.085160 7.321839 5.433155 42 H 11.102158 12.248109 13.915654 11.554692 9.480289 43 H 9.752984 11.181813 13.143274 11.535893 9.235343 44 H 6.116462 7.154844 9.096817 8.333462 6.154932 45 H 4.941679 5.593212 7.391985 6.716592 4.666130 46 H 5.791966 6.892734 8.483467 6.428925 4.091353 47 H 5.340057 6.964048 8.879354 7.586398 5.195167 48 H 6.686253 8.114724 9.939202 8.129804 5.744075 41 42 43 44 45 41 H 0.000000 42 H 4.282815 0.000000 43 H 4.948028 2.521281 0.000000 44 H 4.486539 5.989333 4.534077 0.000000 45 H 4.565447 7.188218 6.079931 1.767404 0.000000 46 H 3.496580 6.331971 5.985513 4.768095 4.449392 47 H 4.904726 6.822108 5.911856 4.892252 4.849947 48 H 3.580071 5.078094 4.455878 4.387408 4.747224 46 47 48 46 H 0.000000 47 H 1.772586 0.000000 48 H 1.773762 1.767151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2285334 0.0720840 0.0652316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.9520530059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.043501 -0.000094 -0.003227 Rot= 0.999999 -0.000285 -0.000635 0.001157 Ang= -0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2457 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1104 309. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77808824 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000503939 0.000957735 -0.000212595 2 9 -0.000633314 0.000510943 0.000550918 3 9 -0.001605431 0.000518882 0.000792021 4 8 -0.002638552 0.000391856 0.000591496 5 7 -0.000484752 -0.001688231 0.001406327 6 7 -0.000271395 -0.001002866 0.000470488 7 7 -0.001568616 -0.000432538 -0.000553749 8 7 -0.000287076 0.000963325 0.000412699 9 7 -0.000764798 0.000682817 -0.000816169 10 6 -0.001575912 0.000348793 -0.000900134 11 6 0.002416566 0.001775350 0.000282029 12 6 0.001649480 0.000024730 -0.000474485 13 6 0.000822031 -0.000217332 0.000269608 14 6 0.000635761 0.000155141 0.000263613 15 6 -0.000083211 -0.000270167 0.000236389 16 6 0.000566670 -0.000757431 -0.000539421 17 6 -0.000126338 -0.000234940 -0.000145344 18 6 0.000613916 0.000008726 -0.000301490 19 6 0.001132631 -0.001183302 0.001404654 20 6 0.000419777 -0.000046382 0.000101219 21 6 0.000536353 -0.000314518 -0.000862587 22 6 0.000372207 -0.000019333 -0.001058400 23 6 0.000175806 0.000124164 0.000083183 24 6 -0.001127612 0.000376391 0.000713149 25 6 -0.000731432 0.000188918 0.000172259 26 6 0.000032481 -0.000167627 -0.000686908 27 6 -0.000171766 -0.000012162 0.000341835 28 6 0.001623641 -0.000388237 -0.001038624 29 6 0.000101795 -0.000110849 -0.000080655 30 6 0.000047966 -0.000096883 0.000202959 31 6 0.000597362 0.000111448 -0.000331369 32 1 -0.000199139 -0.000036998 -0.000132776 33 1 0.000204096 0.000077488 -0.000379521 34 1 0.001232210 -0.000448305 -0.000668972 35 1 -0.000214962 0.000349069 -0.000103872 36 1 0.000145042 -0.000093905 -0.000105986 37 1 -0.000186448 0.000241176 -0.000115436 38 1 0.000390305 -0.000158824 0.000083782 39 1 0.000056259 -0.000011584 0.000340395 40 1 -0.000266522 0.000296597 -0.000159075 41 1 0.000001633 0.000160719 0.000215143 42 1 0.000187003 -0.000085792 0.000081256 43 1 -0.000161997 0.000024234 0.000120268 44 1 -0.000442583 0.000281367 -0.000563681 45 1 0.000004639 -0.000419652 0.000799505 46 1 0.000170871 0.000163666 0.000001995 47 1 -0.000150653 -0.000331164 0.000056544 48 1 0.000059949 -0.000204512 0.000237515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638552 RMS 0.000666276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002632106 RMS 0.000500930 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.33D-04 DEPred=-4.21D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 2.5227D-01 7.6594D-01 Trust test= 5.54D-01 RLast= 2.55D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00451 0.00596 0.00786 Eigenvalues --- 0.01086 0.01115 0.01241 0.01491 0.01567 Eigenvalues --- 0.01651 0.01686 0.01746 0.01812 0.01874 Eigenvalues --- 0.02044 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02219 0.02226 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02380 0.02486 Eigenvalues --- 0.02532 0.02547 0.02581 0.04202 0.04474 Eigenvalues --- 0.04929 0.05357 0.05423 0.05533 0.05620 Eigenvalues --- 0.05877 0.06699 0.07355 0.09582 0.12614 Eigenvalues --- 0.15485 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16046 0.16353 0.16509 Eigenvalues --- 0.17711 0.18857 0.20505 0.21860 0.22068 Eigenvalues --- 0.22279 0.22642 0.23203 0.23517 0.23685 Eigenvalues --- 0.23732 0.24298 0.24621 0.24945 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25165 Eigenvalues --- 0.26252 0.27302 0.27875 0.28976 0.29260 Eigenvalues --- 0.30521 0.31051 0.32985 0.34457 0.34556 Eigenvalues --- 0.34661 0.34710 0.34840 0.34895 0.35269 Eigenvalues --- 0.35468 0.35525 0.35534 0.35579 0.35620 Eigenvalues --- 0.35646 0.35783 0.35875 0.35960 0.36114 Eigenvalues --- 0.36576 0.39186 0.40456 0.42189 0.42809 Eigenvalues --- 0.43238 0.43321 0.44085 0.46062 0.46693 Eigenvalues --- 0.46954 0.47088 0.47183 0.47405 0.47511 Eigenvalues --- 0.48267 0.48511 0.48648 0.50264 0.51936 Eigenvalues --- 0.52104 0.53261 0.54069 0.56070 0.60130 Eigenvalues --- 0.63408 0.64884 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.35846828D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35396 0.24571 0.40368 -0.00336 Iteration 1 RMS(Cart)= 0.05131567 RMS(Int)= 0.00025044 Iteration 2 RMS(Cart)= 0.00072982 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27736 0.00007 0.00274 -0.00133 0.00140 3.27876 R2 3.24553 0.00043 0.00086 0.00044 0.00130 3.24682 R3 2.56191 0.00094 0.00148 0.00019 0.00167 2.56358 R4 2.54887 -0.00185 -0.00366 0.00004 -0.00362 2.54525 R5 2.66395 -0.00112 -0.00362 0.00039 -0.00323 2.66072 R6 1.84930 -0.00062 -0.00312 0.00095 -0.00217 1.84713 R7 2.55714 -0.00100 0.00025 -0.00128 -0.00104 2.55611 R8 2.53557 0.00150 0.00203 0.00075 0.00278 2.53835 R9 2.74401 -0.00177 -0.00365 -0.00040 -0.00405 2.73996 R10 2.48982 -0.00005 -0.00025 0.00002 -0.00023 2.48960 R11 2.56773 -0.00031 -0.00008 -0.00030 -0.00038 2.56735 R12 2.49806 -0.00263 -0.00231 -0.00145 -0.00376 2.49429 R13 2.45904 -0.00069 -0.00152 0.00028 -0.00124 2.45780 R14 2.61250 -0.00086 -0.00056 -0.00045 -0.00100 2.61150 R15 2.18824 -0.00130 -0.00050 -0.00025 -0.00075 2.18749 R16 2.04342 -0.00024 -0.00006 -0.00043 -0.00049 2.04292 R17 2.04106 0.00017 0.00032 0.00003 0.00035 2.04140 R18 2.93404 -0.00088 -0.00037 -0.00057 -0.00095 2.93309 R19 2.05765 0.00065 0.00055 0.00067 0.00122 2.05887 R20 2.05674 0.00088 0.00084 0.00030 0.00114 2.05788 R21 2.95681 -0.00122 -0.00231 0.00068 -0.00163 2.95518 R22 2.88246 -0.00003 0.00128 -0.00131 -0.00003 2.88243 R23 2.90094 0.00018 -0.00016 0.00027 0.00011 2.90105 R24 2.85055 -0.00130 -0.00185 -0.00017 -0.00202 2.84853 R25 2.06182 0.00039 0.00061 0.00015 0.00076 2.06259 R26 2.06244 0.00004 -0.00016 -0.00001 -0.00017 2.06227 R27 2.06256 0.00031 0.00018 0.00038 0.00056 2.06312 R28 2.06237 -0.00029 0.00002 -0.00025 -0.00023 2.06214 R29 2.57631 0.00029 0.00028 0.00002 0.00030 2.57662 R30 2.03991 -0.00014 -0.00007 -0.00020 -0.00027 2.03964 R31 2.78482 -0.00014 -0.00022 0.00014 -0.00008 2.78474 R32 2.70801 0.00081 0.00059 0.00072 0.00131 2.70932 R33 2.64564 -0.00089 -0.00060 -0.00067 -0.00127 2.64437 R34 2.64459 -0.00121 -0.00060 -0.00098 -0.00158 2.64302 R35 2.61440 0.00029 -0.00024 0.00044 0.00020 2.61459 R36 2.04759 0.00020 0.00035 0.00010 0.00046 2.04805 R37 2.64381 -0.00091 -0.00025 -0.00092 -0.00117 2.64264 R38 2.04758 0.00002 0.00021 -0.00008 0.00013 2.04771 R39 2.64202 -0.00063 -0.00040 -0.00053 -0.00093 2.64109 R40 2.61585 0.00040 -0.00018 0.00053 0.00035 2.61620 R41 2.04802 -0.00007 0.00017 -0.00020 -0.00003 2.04799 R42 2.04601 0.00012 0.00010 0.00006 0.00015 2.04617 R43 2.63230 -0.00038 -0.00002 -0.00049 -0.00051 2.63179 R44 2.63183 -0.00001 -0.00023 0.00019 -0.00004 2.63179 R45 2.61407 0.00012 0.00064 -0.00026 0.00038 2.61445 R46 2.04331 0.00000 -0.00011 0.00016 0.00005 2.04336 R47 2.61328 -0.00014 0.00045 -0.00030 0.00014 2.61342 R48 2.62451 0.00031 -0.00015 0.00040 0.00025 2.62476 R49 2.04692 -0.00008 0.00005 -0.00013 -0.00009 2.04684 R50 2.61252 -0.00021 -0.00030 -0.00004 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0.00357 3.13056 D26 -0.01518 0.00034 0.00637 0.00146 0.00782 -0.00736 D27 -3.11323 -0.00012 -0.00870 0.00468 -0.00400 -3.11722 D28 0.01654 -0.00009 -0.00353 0.00089 -0.00264 0.01390 D29 -3.13610 -0.00012 -0.00390 -0.00030 -0.00419 -3.14030 D30 0.94078 -0.00001 -0.00173 -0.01476 -0.01650 0.92428 D31 3.05913 -0.00058 -0.00841 -0.01028 -0.01868 3.04045 D32 -1.10697 0.00005 -0.00507 -0.01144 -0.01651 -1.12348 D33 3.06632 0.00014 -0.00023 -0.01418 -0.01441 3.05191 D34 -1.09851 -0.00043 -0.00690 -0.00970 -0.01660 -1.11511 D35 1.01857 0.00020 -0.00357 -0.01086 -0.01443 1.00414 D36 -1.12676 0.00007 -0.00092 -0.01339 -0.01432 -1.14108 D37 0.99159 -0.00051 -0.00760 -0.00891 -0.01650 0.97508 D38 3.10867 0.00013 -0.00426 -0.01007 -0.01433 3.09434 D39 -1.09474 0.00065 0.03390 0.00475 0.03865 -1.05609 D40 1.04217 0.00060 0.02838 0.00604 0.03440 1.07657 D41 3.10704 0.00009 0.02800 0.00544 0.03343 3.14047 D42 3.07874 0.00067 0.03569 0.00263 0.03834 3.11707 D43 -1.06754 0.00063 0.03017 0.00392 0.03408 -1.03346 D44 0.99733 0.00012 0.02979 0.00332 0.03312 1.03044 D45 0.96943 0.00064 0.03483 0.00282 0.03767 1.00709 D46 3.10634 0.00060 0.02931 0.00411 0.03341 3.13975 D47 -1.11198 0.00009 0.02893 0.00351 0.03244 -1.07954 D48 -0.01404 -0.00011 0.00023 0.01153 0.01176 -0.00228 D49 3.13714 0.00010 0.00346 0.01510 0.01855 -3.12750 D50 2.06069 0.00049 0.00384 0.00971 0.01356 2.07424 D51 -1.07132 0.00069 0.00707 0.01328 0.02035 -1.05097 D52 -2.11321 -0.00015 0.00401 0.00957 0.01358 -2.09963 D53 1.03797 0.00006 0.00723 0.01314 0.02037 1.05834 D54 1.01762 -0.00071 -0.01043 0.00030 -0.01013 1.00749 D55 3.11121 -0.00074 -0.01000 0.00042 -0.00957 3.10163 D56 -1.08482 -0.00056 -0.00825 0.00089 -0.00737 -1.09219 D57 -1.13656 0.00039 0.00013 -0.00359 -0.00347 -1.14002 D58 0.95704 0.00036 0.00056 -0.00346 -0.00291 0.95413 D59 3.04419 0.00054 0.00230 -0.00299 -0.00070 3.04349 D60 3.08937 0.00003 -0.00456 -0.00131 -0.00587 3.08350 D61 -1.10022 0.00000 -0.00413 -0.00118 -0.00531 -1.10553 D62 0.98693 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-0.00092 -0.00001 -0.00093 3.14159 D117 0.00131 -0.00007 -0.00061 -0.00100 -0.00160 -0.00029 D118 -3.13957 -0.00010 -0.00047 -0.00177 -0.00224 3.14138 D119 3.14111 0.00002 0.00023 0.00029 0.00051 -3.14156 D120 0.00023 -0.00001 0.00036 -0.00049 -0.00013 0.00011 D121 3.14024 -0.00017 -0.00038 -0.00332 -0.00370 3.13654 D122 0.00118 -0.00004 -0.00004 -0.00088 -0.00093 0.00025 D123 -0.00206 -0.00014 -0.00051 -0.00256 -0.00307 -0.00513 D124 -3.14112 -0.00001 -0.00018 -0.00013 -0.00030 -3.14142 Item Value Threshold Converged? Maximum Force 0.002632 0.000002 NO RMS Force 0.000501 0.000001 NO Maximum Displacement 0.211273 0.000006 NO RMS Displacement 0.051454 0.000004 NO Predicted change in Energy=-1.699944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982169 7.899714 6.662799 2 9 0 -1.981403 10.839313 2.835543 3 9 0 2.350073 9.374676 -0.068484 4 8 0 1.087381 8.415181 4.459817 5 7 0 1.132779 11.191088 5.089210 6 7 0 2.147797 10.910611 5.938146 7 7 0 2.718658 12.603239 4.558707 8 7 0 -0.489604 7.382093 6.492063 9 7 0 3.773033 4.283846 12.006498 10 6 0 3.070357 11.780748 5.581233 11 6 0 1.494262 12.198364 4.277419 12 6 0 -0.096893 10.423349 5.116814 13 6 0 -0.054182 9.189163 4.176571 14 6 0 -1.350371 8.336527 4.372569 15 6 0 -1.373203 7.119110 3.437623 16 6 0 -1.476474 7.872261 5.801112 17 6 0 -2.199205 7.204099 8.024823 18 6 0 -0.875901 7.004279 7.763993 19 6 0 2.985651 4.744492 11.293895 20 6 0 0.119960 6.428746 8.685180 21 6 0 -0.123129 6.365088 10.061773 22 6 0 0.810072 5.811055 10.919961 23 6 0 2.013610 5.315787 10.408298 24 6 0 2.271984 5.380646 9.036316 25 6 0 1.329319 5.933788 8.186566 26 6 0 0.066739 9.652380 2.728332 27 6 0 1.169608 9.293197 1.957465 28 6 0 1.271306 9.738149 0.651416 29 6 0 0.311969 10.539056 0.059131 30 6 0 -0.793288 10.904918 0.816603 31 6 0 -0.892571 10.459078 2.121265 32 1 0 4.028704 11.829440 6.079138 33 1 0 0.841258 12.604008 3.518465 34 1 0 0.919073 7.969404 5.313271 35 1 0 -2.207233 8.973018 4.144579 36 1 0 -2.752572 6.968967 8.921178 37 1 0 -1.042645 6.765459 10.472592 38 1 0 0.614497 5.767808 11.984887 39 1 0 3.204994 4.996043 8.641241 40 1 0 1.523801 5.978317 7.122321 41 1 0 1.941691 8.666798 2.382576 42 1 0 0.429791 10.865958 -0.966756 43 1 0 -1.578296 11.530573 0.409404 44 1 0 -0.925113 11.078332 4.848348 45 1 0 -0.231399 10.097050 6.147017 46 1 0 -0.493030 6.496322 3.606073 47 1 0 -2.265959 6.517797 3.620221 48 1 0 -1.383086 7.433672 2.392752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928557 0.000000 3 F 8.713122 5.416661 0.000000 4 O 4.656186 4.234634 4.797972 0.000000 5 N 5.499284 3.860168 5.602050 2.846727 0.000000 6 N 5.992260 5.165417 6.203194 3.088221 1.352635 7 N 7.684386 5.307666 5.654235 4.495629 2.188748 8 N 2.551463 5.248617 7.421249 2.772034 4.371335 9 N 9.341432 12.656781 13.181295 9.012937 10.125700 10 C 7.270851 5.826268 6.182823 4.064088 2.084225 11 C 6.648824 4.000785 5.252857 3.809369 1.343235 12 C 4.133233 2.988077 5.828780 2.422166 1.449924 13 C 4.051804 2.869762 4.882146 1.407992 2.499898 14 C 2.845826 3.004096 5.873158 2.440581 3.850731 15 C 3.687801 3.817371 5.589557 2.962964 5.058526 16 C 1.735043 4.225276 7.166022 2.944009 4.281311 17 C 1.718144 6.339625 9.534619 4.997763 5.967916 18 C 2.539842 6.341865 8.796214 4.094227 5.358976 19 C 8.186412 11.548255 12.286017 7.986364 9.137278 20 C 3.984592 7.621489 9.501502 4.768178 6.052826 21 C 4.699170 8.700016 10.853408 6.086881 7.042298 22 C 6.071821 9.921368 11.654052 6.970784 7.940186 23 C 6.757457 10.189018 11.240585 6.771156 7.974190 24 C 6.291693 9.291821 9.942624 5.617475 7.116085 25 C 4.977515 7.978629 9.001528 4.483805 6.105035 26 C 5.277093 2.369640 3.621176 2.360172 3.012940 27 C 6.428003 3.618062 2.346189 2.653195 3.662127 28 C 7.590034 4.069777 1.346888 4.035839 4.671642 29 C 7.837469 3.613610 2.350730 4.947540 5.138149 30 C 6.928236 2.343510 3.606347 4.796740 4.695402 31 C 5.616253 1.356587 4.060254 3.683280 3.666958 32 H 8.058272 6.900917 6.829124 4.788606 3.126313 33 H 6.829042 3.398227 5.056808 4.300348 2.132737 34 H 4.128653 4.773707 5.743330 0.977460 3.236529 35 H 2.844985 2.290771 6.219346 3.356343 4.119205 36 H 2.453422 7.253223 10.613126 6.061396 6.899728 37 H 4.422985 8.706438 11.376855 6.588782 7.300648 38 H 6.767987 10.778190 12.700609 7.991175 8.788114 39 H 7.115232 9.733893 9.785839 5.801646 7.435697 40 H 4.920030 7.368325 7.995353 3.635615 5.608870 41 H 6.569104 4.507291 2.583711 2.260108 3.788436 42 H 8.868494 4.502449 2.591968 5.990529 6.105296 43 H 7.366068 2.554699 4.506478 5.763449 5.419019 44 H 4.198490 2.285665 6.148538 3.360574 2.075006 45 H 3.558237 3.818289 6.768920 2.722959 2.043736 46 H 4.184363 4.655163 5.465393 2.628421 5.184957 47 H 3.417592 4.401385 6.563235 3.943334 5.962299 48 H 4.583401 3.486035 4.874592 3.367392 5.264849 6 7 8 9 10 6 N 0.000000 7 N 2.256928 0.000000 8 N 4.439949 6.425822 0.000000 9 N 9.131281 11.215774 7.627463 0.000000 10 C 1.317437 1.358581 5.731588 9.898551 0.000000 11 C 2.200779 1.319922 5.660110 11.294735 2.087681 12 C 2.439395 3.604267 3.360769 10.006876 3.477024 13 C 3.303822 4.414815 2.969275 10.000872 4.295595 14 C 4.616722 5.898855 2.478734 10.047405 5.732920 15 C 5.746785 6.933674 3.190534 10.389806 6.787573 16 C 4.731352 6.443979 1.300612 8.884867 5.999858 17 C 6.081849 8.083938 2.302992 7.749144 7.394940 18 C 5.266488 7.385328 1.381946 6.856543 6.569022 19 C 8.210181 10.353451 6.487829 1.157570 9.063696 20 C 5.634309 7.867998 2.467833 5.382999 6.854434 21 C 6.543943 8.790564 3.729803 4.826344 7.720296 22 C 7.253514 9.499580 4.874792 3.506004 8.321547 23 C 7.162563 9.371326 5.086511 2.591277 8.137136 24 C 6.339921 8.509662 4.255042 3.504011 7.316851 25 C 5.522144 7.718369 2.877049 4.825549 6.633696 26 C 4.027016 4.369270 4.430507 11.342051 4.657329 27 C 4.406666 4.485800 5.193061 11.526252 4.788785 28 C 5.485656 5.056728 6.539493 12.843128 5.631332 29 C 6.170182 5.504471 7.210517 13.922866 6.296358 30 C 5.905947 5.405683 6.686805 13.780552 6.196493 31 C 4.900643 4.855876 5.360419 12.554647 5.424297 32 H 2.098079 2.150975 6.353307 9.598695 1.081068 33 H 3.229473 2.146331 6.154826 12.242022 3.146689 34 H 3.248220 5.027952 1.928434 8.156452 4.384766 35 H 5.092882 6.133059 3.315415 10.934426 6.148194 36 H 6.960507 8.983905 3.345489 7.701467 8.259236 37 H 6.922601 9.121464 4.065796 5.630455 8.123749 38 H 8.084709 10.310129 5.830615 3.489836 9.121046 39 H 6.588362 8.647141 4.895126 3.486379 7.444058 40 H 5.110692 7.203430 2.534090 5.637859 6.199596 41 H 4.209425 4.564515 4.944648 10.732379 4.604561 42 H 7.115562 6.227986 8.283513 14.926714 7.119382 43 H 6.695903 6.068867 7.442706 14.684834 6.958476 44 H 3.264747 3.960594 4.068618 10.930541 4.122414 45 H 2.523110 4.184083 2.748949 9.174003 3.749206 46 H 5.647874 6.965407 3.018864 9.677886 6.672641 47 H 6.644610 7.922107 3.485674 10.573060 7.747290 48 H 6.093116 6.945509 4.195870 11.354782 6.992613 11 12 13 14 15 11 C 0.000000 12 C 2.527259 0.000000 13 C 3.385726 1.552127 0.000000 14 C 4.797372 2.545572 1.563812 0.000000 15 C 5.892914 3.920031 2.563392 1.535170 0.000000 16 C 5.464621 2.979858 2.529087 1.507376 2.482737 17 C 7.254476 4.820768 4.832250 3.916871 4.661749 18 C 6.689722 4.393683 4.280015 3.674475 4.356371 19 C 10.344824 8.939118 8.924796 8.922363 9.292977 20 C 7.389558 5.360701 5.289403 4.939648 5.499363 21 C 8.372683 6.397092 6.528074 6.144895 6.783111 22 C 9.240628 7.468090 7.591565 7.342607 7.903359 23 C 9.231861 7.651223 7.623202 7.541303 7.956932 24 C 8.350643 6.811970 6.597952 6.603728 6.903261 25 C 7.386038 5.622599 5.347112 5.244089 5.591160 26 C 3.304471 2.515157 1.525316 2.538343 2.998997 27 C 3.731968 3.586469 2.536320 3.619149 3.658334 28 C 4.387513 4.720302 3.805920 4.762847 4.649273 29 C 4.684558 5.075502 4.348517 5.120572 5.094119 30 C 4.345473 4.382772 3.844409 4.421749 4.640947 31 C 3.656650 3.099628 2.557316 3.127807 3.622042 32 H 3.131404 4.463599 5.221186 6.636812 7.638416 33 H 1.080265 2.861839 3.591112 4.872795 5.915613 34 H 4.391803 2.663199 1.930576 2.483964 3.081490 35 H 4.911372 2.739021 2.164110 1.091473 2.152294 36 H 8.182096 5.784338 5.892527 4.952397 5.656375 37 H 8.621631 6.554308 6.818451 6.306602 7.051604 38 H 10.076264 8.327699 8.551175 8.270817 8.878777 39 H 8.593194 7.264964 6.938138 7.080378 7.248789 40 H 6.839834 5.138777 4.634329 4.624193 4.824007 41 H 4.032690 3.836321 2.734007 3.860936 3.807490 42 H 5.514507 6.122347 5.431362 6.170526 6.057079 43 H 4.984787 5.057688 4.690061 5.095150 5.354734 44 H 2.726501 1.089507 2.186038 2.815085 4.226862 45 H 3.299821 1.088982 2.176769 2.738651 4.184813 46 H 6.075633 4.226204 2.787373 2.170000 1.091304 47 H 6.843977 4.711473 3.512504 2.170739 1.091757 48 H 5.876512 4.244169 2.833680 2.176210 1.091239 16 17 18 19 20 16 C 0.000000 17 C 2.431804 0.000000 18 C 2.228673 1.363487 0.000000 19 C 7.737193 6.604486 5.698984 0.000000 20 C 3.598637 2.532937 1.473622 4.225433 0.000000 21 C 4.717663 3.027077 2.501004 3.716042 1.399340 22 C 5.973230 4.402062 3.771793 2.451638 2.419100 23 C 6.320000 5.195621 4.265281 1.433710 2.791723 24 C 5.543071 4.933521 3.763531 2.451667 2.419301 25 C 4.161796 3.753709 2.487471 3.716632 1.398623 26 C 3.871990 6.259505 5.767052 10.294478 6.773381 27 C 4.877954 7.247487 6.568030 10.543133 7.387083 28 C 6.127904 8.534225 7.916647 11.880149 8.764652 29 C 6.578805 8.993342 8.559824 12.920738 9.557209 30 C 5.874443 8.223813 7.967938 12.728113 9.098607 31 C 4.535840 6.866890 6.616366 11.481909 7.768770 32 H 6.785540 7.997895 7.083506 8.858789 7.158019 33 H 5.742107 7.662291 7.233955 11.261782 8.083878 34 H 2.446646 4.202603 3.187387 7.102018 3.792359 35 H 2.118909 4.264438 4.329958 9.795877 5.701422 36 H 3.489868 1.079331 2.205045 6.595853 2.932401 37 H 4.820367 2.742555 2.724215 4.581050 2.158673 38 H 6.858568 5.065764 4.643931 2.673390 3.401393 39 H 6.185072 5.870337 4.632092 2.673567 3.401765 40 H 3.786063 4.022167 2.687547 4.589265 2.148531 41 H 4.899136 7.149928 6.297813 9.792137 6.931840 42 H 7.641996 10.058297 9.635527 13.940170 10.627546 43 H 6.516451 8.780576 8.664333 13.614428 9.869204 44 H 3.389786 5.169428 5.010121 9.846658 6.118179 45 H 2.572848 3.970841 3.548976 8.092567 4.474615 46 H 2.771023 4.789294 4.206294 8.618163 5.116410 47 H 2.685917 4.458250 4.397701 9.466219 5.599496 48 H 3.437732 5.695523 5.412194 10.273651 6.547036 21 22 23 24 25 21 C 0.000000 22 C 1.383584 0.000000 23 C 2.405570 1.398425 0.000000 24 C 2.785185 2.422923 1.397604 0.000000 25 C 2.410814 2.784983 2.405466 1.384434 0.000000 26 C 8.038762 9.078057 9.032066 7.931046 6.724162 27 C 8.713484 9.621898 9.378097 8.162930 7.079043 28 C 10.093404 11.003537 10.738019 9.502407 8.441269 29 C 10.847312 11.855790 11.716799 10.537586 9.396739 30 C 10.321450 11.427863 11.450662 10.367119 9.139691 31 C 8.966854 10.095552 10.177143 9.144551 7.886883 32 H 7.934623 8.367444 8.076503 7.308756 6.818112 33 H 9.092252 10.046260 10.097641 9.201664 8.156054 34 H 5.119403 6.008771 5.847990 4.732135 3.545118 35 H 6.793966 8.062751 8.391962 7.543051 6.171044 36 H 2.929095 4.245978 5.259374 5.270881 4.274703 37 H 1.083780 2.131570 3.383250 3.868768 3.397617 38 H 2.144576 1.083599 2.155800 3.404589 3.868560 39 H 3.868928 3.404771 2.155023 1.083749 2.145752 40 H 3.391511 3.867746 3.387698 2.140179 1.082785 41 H 8.278371 9.073191 8.697509 7.428335 6.444428 42 H 11.924429 12.922489 12.755576 11.556115 10.436416 43 H 11.043911 12.202008 12.308664 11.272527 10.013116 44 H 7.073729 8.223112 8.529716 7.760421 6.533950 45 H 5.409674 6.498878 6.786682 6.071198 4.891662 46 H 6.467621 7.460605 7.344874 6.194964 4.961685 47 H 6.790334 7.952840 8.114033 7.156825 5.841113 48 H 7.844951 8.952996 8.959462 7.855661 6.570775 26 27 28 29 30 26 C 0.000000 27 C 1.392684 0.000000 28 C 2.402482 1.383506 0.000000 29 C 2.823290 2.427217 1.382961 0.000000 30 C 2.441967 2.784272 2.377222 1.388961 0.000000 31 C 1.392684 2.374593 2.713403 2.389500 1.382307 32 H 5.627136 5.620957 6.437151 7.191641 7.197265 33 H 3.152189 3.675052 4.076525 4.063394 3.585904 34 H 3.200124 3.616162 4.998542 5.880279 5.636439 35 H 2.763736 4.035969 4.988772 5.048737 4.099622 36 H 7.314408 8.323392 9.604631 10.033585 9.220338 37 H 8.338981 9.153737 10.518876 11.158637 10.508825 38 H 10.053544 10.643576 12.026744 12.848346 12.373452 39 H 8.154301 8.202512 9.490207 10.618249 10.588958 40 H 5.910069 6.147327 7.488171 8.494560 8.330809 41 H 2.146244 1.081299 2.143391 3.399962 3.865431 42 H 3.906182 3.401761 2.144430 1.083139 2.162825 43 H 3.407517 3.866952 3.375142 2.163076 1.083279 44 H 2.740726 3.991462 4.922863 4.975720 4.037625 45 H 3.460351 4.490139 5.708640 6.128049 5.420487 46 H 3.323322 3.647572 4.727824 5.438062 5.225611 47 H 4.007812 4.719187 5.629983 5.957986 5.410717 48 H 2.671567 3.188033 3.922838 4.238208 3.857674 31 32 33 34 35 31 C 0.000000 32 H 6.462322 0.000000 33 H 3.091772 4.161347 0.000000 34 H 4.435024 5.015599 4.970607 0.000000 35 H 2.833816 7.126611 4.782197 3.485237 0.000000 36 H 7.866340 8.814029 8.594104 5.243935 5.208600 37 H 9.132908 8.406243 9.273490 5.649461 6.802450 38 H 11.025893 9.125682 10.884179 7.032088 8.927820 39 H 9.441657 7.344263 9.471601 5.014150 8.082606 40 H 7.136291 6.449683 7.573205 2.757315 5.635229 41 H 3.363568 5.293629 4.242973 3.181364 4.517964 42 H 3.383795 7.970264 4.827767 6.933121 6.054987 43 H 2.132789 7.979577 4.083230 6.554898 4.570359 44 H 2.796697 5.159391 2.686326 3.644532 2.563487 45 H 4.095717 4.599376 3.787442 2.558437 3.029378 46 H 4.250614 7.416487 6.252346 2.660551 3.059821 47 H 4.434722 8.595500 6.834261 3.888189 2.511277 48 H 3.076912 7.886678 5.739975 3.757177 2.473399 36 37 38 39 40 36 H 0.000000 37 H 2.317790 0.000000 38 H 4.708105 2.455294 0.000000 39 H 6.281990 4.952486 4.299566 0.000000 40 H 4.743906 4.293082 4.951333 2.469492 0.000000 41 H 8.226303 8.830046 10.117805 7.364868 5.465140 42 H 11.094378 12.240949 13.920141 11.596175 9.514151 43 H 9.728179 11.147241 13.115244 11.547428 9.247368 44 H 6.067490 7.088498 9.027860 8.272730 6.097400 45 H 4.882334 5.519802 7.317008 6.637035 4.582130 46 H 5.794762 6.893736 8.483035 6.424885 4.086556 47 H 5.342331 6.965115 8.878466 7.580087 5.188259 48 H 6.686688 8.114568 9.938536 8.126262 5.739066 41 42 43 44 45 41 H 0.000000 42 H 4.282543 0.000000 43 H 4.948224 2.523478 0.000000 44 H 4.484874 5.974639 4.509478 0.000000 45 H 4.575911 7.185692 6.065420 1.769377 0.000000 46 H 3.483644 6.391876 6.061367 4.767049 4.414758 47 H 4.884086 6.871239 5.992508 4.909648 4.830651 48 H 3.546102 5.133556 4.555916 4.418510 4.744942 46 47 48 46 H 0.000000 47 H 1.773116 0.000000 48 H 1.772843 1.767759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302090 0.0724534 0.0653767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9335734883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.008743 0.001207 0.003150 Rot= 1.000000 0.000145 -0.000192 0.000026 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2813 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3133 1532. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77825603 A.U. after 10 cycles NFock= 10 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 -0.000012777 0.000004032 -0.000122902 2 9 -0.000334496 -0.000154397 0.000087091 3 9 -0.000372140 0.000133885 0.000189356 4 8 -0.000690630 -0.000144944 0.000524646 5 7 -0.000402083 -0.000742667 0.000115749 6 7 -0.000006054 0.000134873 -0.000223427 7 7 -0.000364505 -0.000348441 0.000127778 8 7 0.000103350 0.000037208 -0.000284907 9 7 -0.000359127 0.000113843 -0.000150923 10 6 0.000261587 0.000196156 -0.000009900 11 6 0.000186317 0.000398086 0.000155026 12 6 0.000341276 0.000116062 0.000055443 13 6 0.000110196 0.000021331 0.000204314 14 6 0.000445444 0.000137159 0.000057762 15 6 -0.000002892 0.000001252 0.000060694 16 6 -0.000062530 -0.000031409 0.000063083 17 6 -0.000024064 0.000122339 0.000110950 18 6 0.000157223 -0.000093115 -0.000192098 19 6 0.000594784 -0.000181251 0.000198593 20 6 0.000105696 -0.000027551 0.000021978 21 6 0.000137794 -0.000077685 -0.000199506 22 6 0.000058258 0.000004924 -0.000323595 23 6 -0.000096522 -0.000020464 0.000127205 24 6 -0.000291477 0.000091352 0.000161235 25 6 -0.000172053 0.000052174 0.000066377 26 6 0.000037008 -0.000075154 -0.000174468 27 6 -0.000057564 -0.000130723 -0.000013795 28 6 0.000312232 -0.000083397 -0.000265878 29 6 0.000087491 -0.000026895 -0.000045575 30 6 0.000007197 -0.000051699 0.000077247 31 6 0.000154938 0.000091627 -0.000113601 32 1 0.000011214 0.000003993 -0.000001987 33 1 0.000051803 -0.000011952 -0.000137374 34 1 0.000087604 0.000184982 -0.000182514 35 1 -0.000111590 0.000299898 -0.000179311 36 1 0.000023355 0.000004516 -0.000012990 37 1 -0.000055351 0.000068208 -0.000023249 38 1 0.000092164 -0.000042356 0.000030583 39 1 0.000022599 -0.000009638 0.000079353 40 1 -0.000046814 0.000057722 -0.000032609 41 1 -0.000018402 0.000086067 0.000053520 42 1 0.000034934 -0.000023210 0.000023601 43 1 -0.000046650 0.000007077 0.000028765 44 1 0.000035582 0.000013418 -0.000121278 45 1 0.000015167 -0.000076759 0.000158861 46 1 0.000025184 0.000043850 -0.000004597 47 1 -0.000032822 -0.000068457 0.000022318 48 1 0.000060145 -0.000003869 0.000014955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742667 RMS 0.000181100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796671 RMS 0.000149829 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= -1.68D-04 DEPred=-1.70D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.2426D-01 4.0520D-01 Trust test= 9.87D-01 RLast= 1.35D-01 DXMaxT set to 4.05D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00303 0.00616 0.00723 0.00854 Eigenvalues --- 0.01082 0.01115 0.01273 0.01500 0.01614 Eigenvalues --- 0.01659 0.01687 0.01811 0.01827 0.01993 Eigenvalues --- 0.02101 0.02126 0.02159 0.02177 0.02183 Eigenvalues --- 0.02211 0.02213 0.02221 0.02228 0.02239 Eigenvalues --- 0.02243 0.02247 0.02260 0.02264 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02386 0.02486 Eigenvalues --- 0.02538 0.02574 0.02832 0.04183 0.04485 Eigenvalues --- 0.04991 0.05359 0.05400 0.05541 0.05612 Eigenvalues --- 0.05869 0.06750 0.07403 0.09583 0.12704 Eigenvalues --- 0.15651 0.15792 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16124 0.16625 Eigenvalues --- 0.17448 0.18881 0.20937 0.21955 0.22004 Eigenvalues --- 0.22356 0.22824 0.23208 0.23514 0.23687 Eigenvalues --- 0.23776 0.24027 0.24579 0.24813 0.24977 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25191 Eigenvalues --- 0.26159 0.26868 0.27627 0.28984 0.29548 Eigenvalues --- 0.30694 0.31246 0.32809 0.34444 0.34566 Eigenvalues --- 0.34667 0.34711 0.34875 0.34977 0.35265 Eigenvalues --- 0.35465 0.35524 0.35533 0.35576 0.35616 Eigenvalues --- 0.35648 0.35776 0.35875 0.35915 0.36099 Eigenvalues --- 0.37639 0.38192 0.40293 0.42158 0.42797 Eigenvalues --- 0.43326 0.43449 0.44159 0.46058 0.46095 Eigenvalues --- 0.46929 0.47084 0.47191 0.47232 0.47428 Eigenvalues --- 0.48227 0.48410 0.48585 0.50130 0.51779 Eigenvalues --- 0.52210 0.53234 0.54080 0.56014 0.59882 Eigenvalues --- 0.63272 0.65019 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.10079592D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48389 0.33789 0.05701 -0.10218 0.22338 Iteration 1 RMS(Cart)= 0.01924386 RMS(Int)= 0.00006728 Iteration 2 RMS(Cart)= 0.00012300 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27876 -0.00012 0.00049 -0.00102 -0.00053 3.27822 R2 3.24682 0.00011 0.00017 0.00033 0.00050 3.24732 R3 2.56358 0.00027 0.00025 0.00030 0.00054 2.56412 R4 2.54525 -0.00043 -0.00065 -0.00017 -0.00082 2.54443 R5 2.66072 -0.00044 -0.00069 -0.00010 -0.00080 2.65992 R6 1.84713 -0.00026 -0.00039 0.00013 -0.00026 1.84687 R7 2.55611 0.00001 -0.00004 -0.00038 -0.00043 2.55568 R8 2.53835 0.00018 0.00045 0.00022 0.00067 2.53902 R9 2.73996 -0.00042 -0.00046 -0.00078 -0.00124 2.73872 R10 2.48960 0.00006 -0.00007 0.00014 0.00006 2.48966 R11 2.56735 -0.00019 0.00003 -0.00042 -0.00039 2.56696 R12 2.49429 -0.00027 -0.00049 -0.00056 -0.00106 2.49323 R13 2.45780 -0.00020 -0.00012 -0.00016 -0.00028 2.45752 R14 2.61150 -0.00022 0.00009 -0.00066 -0.00057 2.61093 R15 2.18749 -0.00038 -0.00005 -0.00029 -0.00034 2.18715 R16 2.04292 0.00001 -0.00004 -0.00011 -0.00015 2.04277 R17 2.04140 0.00006 0.00000 0.00016 0.00016 2.04157 R18 2.93309 -0.00018 0.00051 -0.00137 -0.00085 2.93224 R19 2.05887 0.00001 -0.00004 0.00041 0.00037 2.05924 R20 2.05788 0.00017 -0.00013 0.00073 0.00060 2.05848 R21 2.95518 -0.00080 0.00094 -0.00315 -0.00221 2.95296 R22 2.88243 0.00006 -0.00014 -0.00003 -0.00017 2.88226 R23 2.90105 -0.00003 -0.00010 0.00014 0.00004 2.90109 R24 2.84853 -0.00049 0.00065 -0.00212 -0.00147 2.84705 R25 2.06259 0.00030 0.00014 0.00053 0.00067 2.06326 R26 2.06227 -0.00000 -0.00010 0.00009 -0.00001 2.06226 R27 2.06312 0.00007 0.00001 0.00029 0.00030 2.06342 R28 2.06214 -0.00002 0.00009 -0.00025 -0.00015 2.06199 R29 2.57662 0.00014 -0.00013 0.00040 0.00027 2.57688 R30 2.03964 -0.00002 -0.00002 -0.00011 -0.00013 2.03951 R31 2.78474 -0.00005 0.00007 -0.00015 -0.00008 2.78466 R32 2.70932 0.00022 0.00003 0.00068 0.00071 2.71003 R33 2.64437 -0.00023 -0.00003 -0.00063 -0.00066 2.64371 R34 2.64302 -0.00029 0.00003 -0.00091 -0.00089 2.64213 R35 2.61459 0.00004 -0.00007 0.00028 0.00021 2.61480 R36 2.04805 0.00006 0.00004 0.00015 0.00020 2.04824 R37 2.64264 -0.00021 0.00002 -0.00072 -0.00070 2.64194 R38 2.04771 0.00002 0.00003 -0.00002 0.00002 2.04772 R39 2.64109 -0.00016 -0.00005 -0.00043 -0.00048 2.64061 R40 2.61620 0.00007 -0.00006 0.00035 0.00029 2.61649 R41 2.04799 -0.00001 0.00004 -0.00012 -0.00008 2.04791 R42 2.04617 0.00003 -0.00002 0.00011 0.00009 2.04626 R43 2.63179 -0.00005 -0.00004 -0.00023 -0.00027 2.63152 R44 2.63179 0.00001 -0.00007 0.00013 0.00006 2.63185 R45 2.61445 0.00005 0.00010 -0.00006 0.00004 2.61448 R46 2.04336 -0.00004 0.00003 -0.00007 -0.00003 2.04332 R47 2.61342 -0.00006 0.00015 -0.00032 -0.00017 2.61324 R48 2.62476 0.00009 -0.00005 0.00033 0.00028 2.62503 R49 2.04684 -0.00003 0.00002 -0.00012 -0.00010 2.04674 R50 2.61218 -0.00007 -0.00002 -0.00012 -0.00015 2.61203 R51 2.04710 0.00003 0.00001 0.00007 0.00008 2.04718 A1 1.56262 -0.00020 0.00024 -0.00106 -0.00082 1.56181 A2 1.86162 0.00001 -0.00025 0.00245 0.00220 1.86382 A3 1.91013 -0.00018 -0.00018 0.00052 0.00034 1.91047 A4 2.11142 0.00022 -0.00078 0.00093 0.00015 2.11156 A5 2.26115 -0.00004 0.00093 -0.00134 -0.00041 2.26073 A6 1.79107 0.00015 0.00004 -0.00112 -0.00109 1.78998 A7 1.78731 0.00024 0.00006 -0.00062 -0.00056 1.78675 A8 1.96048 -0.00009 0.00047 -0.00065 -0.00018 1.96030 A9 2.00697 -0.00019 0.00002 0.00115 0.00117 2.00814 A10 2.12439 0.00010 0.00004 -0.00062 -0.00058 2.12381 A11 2.15180 0.00009 -0.00006 -0.00051 -0.00058 2.15122 A12 1.92929 -0.00002 0.00007 0.00007 0.00014 1.92943 A13 2.14541 0.00007 -0.00012 0.00087 0.00075 2.14616 A14 2.20841 -0.00006 0.00005 -0.00091 -0.00086 2.20754 A15 1.96727 0.00003 -0.00014 0.00106 0.00092 1.96819 A16 1.89831 -0.00001 0.00074 -0.00096 -0.00022 1.89809 A17 1.85607 -0.00002 -0.00067 -0.00005 -0.00072 1.85535 A18 1.92802 -0.00003 -0.00008 -0.00023 -0.00031 1.92771 A19 1.91582 -0.00004 0.00011 -0.00078 -0.00067 1.91515 A20 1.89584 0.00006 0.00004 0.00099 0.00103 1.89687 A21 1.91511 -0.00022 0.00047 -0.00134 -0.00088 1.91423 A22 1.92527 -0.00008 0.00137 -0.00240 -0.00103 1.92424 A23 1.86886 0.00025 -0.00104 0.00228 0.00125 1.87010 A24 1.91220 0.00008 0.00103 -0.00175 -0.00072 1.91149 A25 1.91332 0.00026 -0.00019 0.00224 0.00204 1.91537 A26 1.92867 -0.00030 -0.00168 0.00106 -0.00062 1.92805 A27 1.94806 0.00024 -0.00063 0.00096 0.00033 1.94839 A28 1.93483 -0.00046 0.00276 -0.00623 -0.00346 1.93137 A29 1.88239 -0.00001 -0.00104 0.00131 0.00028 1.88266 A30 1.90888 -0.00000 0.00029 -0.00160 -0.00132 1.90756 A31 1.90028 -0.00005 -0.00079 0.00258 0.00180 1.90208 A32 1.88798 0.00029 -0.00069 0.00326 0.00257 1.89055 A33 1.92470 -0.00007 -0.00033 -0.00030 -0.00063 1.92407 A34 1.92525 0.00005 0.00030 0.00036 0.00067 1.92592 A35 1.93337 0.00000 -0.00023 0.00030 0.00007 1.93344 A36 1.89588 0.00001 0.00027 -0.00029 -0.00002 1.89586 A37 1.89611 -0.00001 -0.00012 -0.00040 -0.00052 1.89559 A38 1.88757 0.00002 0.00011 0.00032 0.00043 1.88801 A39 1.98297 0.00028 -0.00055 0.00146 0.00092 1.98389 A40 2.13932 0.00051 -0.00101 0.00260 0.00159 2.14091 A41 2.16044 -0.00080 0.00143 -0.00384 -0.00242 2.15802 A42 1.92832 0.00002 -0.00013 0.00061 0.00048 1.92881 A43 2.10936 0.00000 0.00035 -0.00050 -0.00015 2.10921 A44 2.24532 -0.00002 -0.00026 -0.00008 -0.00034 2.24498 A45 1.99029 -0.00001 -0.00003 -0.00037 -0.00040 1.98989 A46 2.08659 -0.00003 0.00009 -0.00010 -0.00001 2.08657 A47 2.20623 0.00004 -0.00006 0.00048 0.00042 2.20665 A48 2.11218 0.00004 0.00004 0.00029 0.00033 2.11252 A49 2.09405 0.00002 0.00002 0.00012 0.00015 2.09420 A50 2.07695 -0.00007 -0.00007 -0.00042 -0.00048 2.07647 A51 2.10741 0.00005 0.00002 0.00029 0.00031 2.10772 A52 2.09842 -0.00008 -0.00007 -0.00055 -0.00063 2.09779 A53 2.07723 0.00003 0.00005 0.00026 0.00031 2.07754 A54 2.08904 0.00011 0.00010 0.00048 0.00058 2.08962 A55 2.09882 0.00005 0.00013 0.00045 0.00058 2.09939 A56 2.09529 -0.00016 -0.00023 -0.00094 -0.00116 2.09413 A57 2.09280 0.00014 0.00006 0.00054 0.00060 2.09340 A58 2.09385 0.00009 0.00011 0.00055 0.00066 2.09451 A59 2.09653 -0.00023 -0.00017 -0.00109 -0.00126 2.09527 A60 2.08886 0.00016 0.00013 0.00082 0.00095 2.08981 A61 2.09503 -0.00017 -0.00020 -0.00096 -0.00116 2.09386 A62 2.09929 0.00000 0.00007 0.00014 0.00021 2.09950 A63 2.10754 -0.00002 -0.00002 -0.00008 -0.00010 2.10744 A64 2.08421 -0.00006 -0.00010 -0.00047 -0.00058 2.08363 A65 2.09141 0.00008 0.00012 0.00056 0.00068 2.09209 A66 2.10598 0.00012 -0.00009 -0.00015 -0.00023 2.10575 A67 2.13551 -0.00019 -0.00002 -0.00017 -0.00019 2.13532 A68 2.04159 0.00006 0.00013 0.00030 0.00043 2.04202 A69 2.09184 -0.00003 0.00004 -0.00024 -0.00020 2.09165 A70 2.09121 -0.00004 -0.00026 -0.00000 -0.00026 2.09095 A71 2.10013 0.00007 0.00021 0.00024 0.00046 2.10059 A72 2.06764 0.00007 0.00027 -0.00002 0.00025 2.06789 A73 2.07484 -0.00006 0.00001 -0.00028 -0.00027 2.07457 A74 2.14071 -0.00000 -0.00029 0.00031 0.00002 2.14073 A75 2.06120 0.00000 0.00025 -0.00022 0.00002 2.06122 A76 2.10014 -0.00004 -0.00040 0.00010 -0.00030 2.09983 A77 2.12185 0.00004 0.00015 0.00012 0.00028 2.12213 A78 2.07935 0.00001 -0.00009 0.00016 0.00007 2.07942 A79 2.12208 0.00005 0.00019 0.00011 0.00031 2.12239 A80 2.08176 -0.00005 -0.00010 -0.00028 -0.00038 2.08138 A81 2.07797 -0.00002 0.00007 0.00011 0.00018 2.07815 A82 2.05352 0.00006 -0.00002 0.00020 0.00018 2.05370 A83 2.15168 -0.00004 -0.00004 -0.00031 -0.00035 2.15133 A84 3.14446 -0.00026 -0.00343 -0.00465 -0.00808 3.13637 A85 3.14014 0.00011 0.00388 -0.00191 0.00198 3.14212 D1 -0.00038 0.00005 0.00329 -0.00459 -0.00130 -0.00168 D2 3.10993 0.00006 -0.00093 0.00297 0.00205 3.11197 D3 0.00801 -0.00006 -0.00272 0.00321 0.00050 0.00850 D4 -3.11492 -0.00002 -0.00088 0.00158 0.00070 -3.11422 D5 1.26926 -0.00020 -0.00916 0.00643 -0.00273 1.26654 D6 -0.83902 -0.00011 -0.01162 0.01100 -0.00062 -0.83965 D7 -2.93855 0.00015 -0.00974 0.00970 -0.00004 -2.93859 D8 0.00185 0.00000 -0.00032 0.00052 0.00021 0.00206 D9 3.11261 0.00004 -0.00120 0.00390 0.00269 3.11530 D10 -0.00271 0.00001 -0.00018 0.00040 0.00022 -0.00249 D11 -3.13160 -0.00005 -0.00017 -0.00160 -0.00177 -3.13337 D12 -3.11002 -0.00003 0.00087 -0.00341 -0.00255 -3.11257 D13 0.04428 -0.00010 0.00087 -0.00541 -0.00454 0.03974 D14 -1.56563 0.00002 -0.00227 0.00451 0.00224 -1.56340 D15 2.57323 0.00004 -0.00261 0.00478 0.00218 2.57540 D16 0.53441 -0.00002 -0.00266 0.00413 0.00147 0.53588 D17 1.53825 0.00006 -0.00340 0.00868 0.00529 1.54353 D18 -0.60607 0.00008 -0.00373 0.00896 0.00523 -0.60085 D19 -2.64489 0.00003 -0.00379 0.00831 0.00452 -2.64038 D20 -0.00045 -0.00001 0.00071 -0.00130 -0.00059 -0.00104 D21 3.13385 0.00000 -0.00013 0.00049 0.00036 3.13421 D22 -0.00111 0.00002 -0.00082 0.00154 0.00072 -0.00039 D23 -3.13528 0.00000 0.00004 -0.00028 -0.00025 -3.13553 D24 0.00225 -0.00002 0.00056 -0.00110 -0.00054 0.00171 D25 3.13056 0.00005 0.00056 0.00100 0.00156 3.13212 D26 -0.00736 -0.00003 -0.00290 0.00463 0.00173 -0.00563 D27 -3.11722 -0.00006 0.00142 -0.00317 -0.00174 -3.11896 D28 0.01390 -0.00003 0.00074 -0.00210 -0.00135 0.01255 D29 -3.14030 0.00000 0.00081 -0.00165 -0.00083 -3.14113 D30 0.92428 0.00015 -0.00635 -0.00165 -0.00801 0.91628 D31 3.04045 -0.00002 -0.00370 -0.00657 -0.01028 3.03017 D32 -1.12348 -0.00018 -0.00526 -0.00495 -0.01021 -1.13369 D33 3.05191 0.00014 -0.00556 -0.00232 -0.00788 3.04403 D34 -1.11511 -0.00003 -0.00291 -0.00724 -0.01015 -1.12527 D35 1.00414 -0.00019 -0.00446 -0.00562 -0.01008 0.99406 D36 -1.14108 0.00018 -0.00549 -0.00173 -0.00723 -1.14831 D37 0.97508 -0.00000 -0.00284 -0.00666 -0.00950 0.96558 D38 3.09434 -0.00016 -0.00440 -0.00503 -0.00943 3.08491 D39 -1.05609 -0.00010 -0.00485 0.00015 -0.00471 -1.06079 D40 1.07657 -0.00026 -0.00297 -0.00563 -0.00860 1.06796 D41 3.14047 -0.00018 -0.00285 -0.00444 -0.00729 3.13318 D42 3.11707 0.00016 -0.00697 0.00446 -0.00251 3.11456 D43 -1.03346 0.00000 -0.00509 -0.00132 -0.00641 -1.03987 D44 1.03044 0.00009 -0.00497 -0.00013 -0.00509 1.02535 D45 1.00709 -0.00003 -0.00632 0.00213 -0.00419 1.00290 D46 3.13975 -0.00018 -0.00444 -0.00365 -0.00809 3.13166 D47 -1.07954 -0.00010 -0.00432 -0.00246 -0.00678 -1.08631 D48 -0.00228 -0.00017 -0.01104 -0.00388 -0.01492 -0.01720 D49 -3.12750 -0.00024 -0.01305 -0.00272 -0.01577 3.13992 D50 2.07424 -0.00014 -0.01119 -0.00293 -0.01412 2.06012 D51 -1.05097 -0.00021 -0.01319 -0.00178 -0.01497 -1.06594 D52 -2.09963 -0.00006 -0.01110 -0.00298 -0.01408 -2.11372 D53 1.05834 -0.00013 -0.01311 -0.00182 -0.01493 1.04341 D54 1.00749 -0.00020 0.00171 -0.00651 -0.00480 1.00269 D55 3.10163 -0.00020 0.00202 -0.00682 -0.00480 3.09683 D56 -1.09219 -0.00014 0.00222 -0.00600 -0.00378 -1.09597 D57 -1.14002 0.00023 -0.00158 0.00187 0.00029 -1.13973 D58 0.95413 0.00023 -0.00127 0.00156 0.00029 0.95442 D59 3.04349 0.00028 -0.00108 0.00238 0.00131 3.04480 D60 3.08350 -0.00009 -0.00046 -0.00263 -0.00310 3.08041 D61 -1.10553 -0.00009 -0.00015 -0.00295 -0.00310 -1.10863 D62 0.98383 -0.00004 0.00004 -0.00213 -0.00208 0.98175 D63 2.40103 -0.00008 -0.00300 -0.00147 -0.00448 2.39655 D64 -0.77506 -0.00005 -0.00769 0.00697 -0.00073 -0.77579 D65 -1.72681 -0.00009 -0.00174 -0.00555 -0.00729 -1.73410 D66 1.38028 -0.00006 -0.00643 0.00289 -0.00353 1.37675 D67 0.34053 0.00002 -0.00292 -0.00147 -0.00438 0.33614 D68 -2.83556 0.00005 -0.00761 0.00698 -0.00063 -2.83619 D69 -0.01390 0.00006 0.00174 -0.00139 0.00035 -0.01355 D70 3.14132 0.00004 0.00166 -0.00188 -0.00021 3.14111 D71 3.10718 0.00001 -0.00027 0.00040 0.00013 3.10731 D72 -0.02079 -0.00002 -0.00035 -0.00008 -0.00043 -0.02122 D73 2.84182 -0.00001 -0.00051 0.00072 0.00021 2.84203 D74 -0.30142 -0.00001 -0.00076 0.00097 0.00020 -0.30121 D75 -0.31408 0.00002 -0.00043 0.00122 0.00079 -0.31329 D76 2.82587 0.00002 -0.00068 0.00147 0.00079 2.82666 D77 3.12994 -0.00000 -0.00034 0.00011 -0.00023 3.12971 D78 -0.02868 -0.00002 -0.00053 -0.00041 -0.00094 -0.02962 D79 -0.01003 -0.00001 -0.00009 -0.00014 -0.00022 -0.01025 D80 3.11454 -0.00002 -0.00028 -0.00066 -0.00094 3.11360 D81 -3.13313 0.00000 0.00034 -0.00005 0.00029 -3.13284 D82 0.00002 0.00002 0.00031 0.00061 0.00092 0.00094 D83 0.00685 0.00001 0.00009 0.00019 0.00029 0.00714 D84 3.14001 0.00002 0.00006 0.00086 0.00092 3.14093 D85 0.00658 0.00000 0.00001 -0.00007 -0.00005 0.00653 D86 3.13926 -0.00001 -0.00006 -0.00024 -0.00030 3.13896 D87 -3.11819 0.00002 0.00020 0.00046 0.00066 -3.11753 D88 0.01449 0.00001 0.00013 0.00028 0.00041 0.01490 D89 3.13822 -0.00000 0.00010 -0.00002 0.00008 3.13830 D90 0.00014 0.00000 0.00005 0.00022 0.00027 0.00041 D91 0.00551 0.00000 0.00017 0.00015 0.00032 0.00584 D92 -3.13256 0.00001 0.00012 0.00039 0.00051 -3.13205 D93 -3.14134 0.00000 -0.00009 0.00007 -0.00002 -3.14136 D94 0.00395 -0.00001 -0.00016 -0.00034 -0.00050 0.00345 D95 -0.00327 -0.00000 -0.00004 -0.00016 -0.00020 -0.00348 D96 -3.14116 -0.00001 -0.00011 -0.00058 -0.00068 3.14134 D97 -0.00028 -0.00000 -0.00003 -0.00005 -0.00007 -0.00036 D98 -3.13341 -0.00001 0.00000 -0.00071 -0.00070 -3.13411 D99 3.13760 0.00001 0.00004 0.00037 0.00040 3.13800 D100 0.00448 -0.00000 0.00007 -0.00030 -0.00023 0.00425 D101 -3.12587 -0.00002 -0.00043 0.00016 -0.00027 -3.12613 D102 0.01700 -0.00007 -0.00148 -0.00047 -0.00195 0.01505 D103 0.00020 0.00005 0.00147 -0.00094 0.00053 0.00073 D104 -3.14012 -0.00000 0.00042 -0.00157 -0.00115 -3.14127 D105 -0.01064 -0.00012 -0.00126 -0.00101 -0.00227 -0.01291 D106 3.12558 0.00004 0.00045 0.00037 0.00081 3.12640 D107 -3.13642 -0.00020 -0.00319 0.00011 -0.00308 -3.13950 D108 -0.00020 -0.00004 -0.00148 0.00149 0.00000 -0.00020 D109 3.14086 -0.00002 -0.00044 0.00031 -0.00013 3.14073 D110 -0.00027 -0.00003 -0.00046 -0.00010 -0.00056 -0.00083 D111 -0.00202 0.00003 0.00062 0.00095 0.00157 -0.00045 D112 3.14004 0.00003 0.00060 0.00054 0.00114 3.14117 D113 -3.14081 -0.00002 -0.00065 0.00024 -0.00041 -3.14122 D114 0.00046 0.00001 0.00004 -0.00013 -0.00010 0.00036 D115 0.00032 -0.00002 -0.00063 0.00065 0.00002 0.00034 D116 3.14159 0.00002 0.00006 0.00028 0.00034 -3.14126 D117 -0.00029 0.00004 0.00065 -0.00014 0.00051 0.00021 D118 3.14138 0.00007 0.00116 -0.00014 0.00102 -3.14079 D119 -3.14156 0.00000 -0.00005 0.00024 0.00019 -3.14137 D120 0.00011 0.00003 0.00047 0.00024 0.00070 0.00081 D121 3.13654 0.00015 0.00211 0.00040 0.00251 3.13906 D122 0.00025 -0.00001 0.00043 -0.00096 -0.00053 -0.00028 D123 -0.00513 0.00012 0.00161 0.00040 0.00201 -0.00312 D124 -3.14142 -0.00004 -0.00008 -0.00095 -0.00103 3.14073 Item Value Threshold Converged? Maximum Force 0.000797 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.085789 0.000006 NO RMS Displacement 0.019255 0.000004 NO Predicted change in Energy=-2.900587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984253 7.917036 6.670698 2 9 0 -2.000368 10.808357 2.809606 3 9 0 2.374679 9.379730 -0.046738 4 8 0 1.074917 8.418499 4.472210 5 7 0 1.127127 11.189532 5.100462 6 7 0 2.130089 10.902956 5.961247 7 7 0 2.726071 12.593996 4.589370 8 7 0 -0.494392 7.389153 6.486751 9 7 0 3.782255 4.277776 11.986133 10 6 0 3.060594 11.769192 5.615518 11 6 0 1.503488 12.195819 4.293631 12 6 0 -0.107570 10.430778 5.114305 13 6 0 -0.062715 9.193689 4.178733 14 6 0 -1.360337 8.344950 4.372813 15 6 0 -1.384091 7.125886 3.440003 16 6 0 -1.483656 7.881440 5.801023 17 6 0 -2.195836 7.219330 8.028835 18 6 0 -0.874707 7.013697 7.760851 19 6 0 2.999080 4.740936 11.270824 20 6 0 0.124283 6.435184 8.676701 21 6 0 -0.110781 6.372932 10.054396 22 6 0 0.825284 5.815799 10.907624 23 6 0 2.023935 5.315664 10.390270 24 6 0 2.273975 5.379530 9.016958 25 6 0 1.328719 5.935830 8.171910 26 6 0 0.065043 9.648782 2.728602 27 6 0 1.178571 9.297475 1.969776 28 6 0 1.286016 9.734756 0.661579 29 6 0 0.322044 10.519532 0.055600 30 6 0 -0.794297 10.876827 0.801083 31 6 0 -0.899132 10.439308 2.108042 32 1 0 4.013250 11.812574 6.124536 33 1 0 0.862761 12.604852 3.525959 34 1 0 0.903090 7.977452 5.327262 35 1 0 -2.215778 8.983746 4.144228 36 1 0 -2.744910 6.987089 8.928497 37 1 0 -1.026342 6.777657 10.470026 38 1 0 0.636277 5.773777 11.973793 39 1 0 3.203656 4.991670 8.617358 40 1 0 1.517308 5.980087 7.106546 41 1 0 1.954904 8.684530 2.406552 42 1 0 0.444807 10.840435 -0.971546 43 1 0 -1.584082 11.489092 0.382800 44 1 0 -0.927670 11.091053 4.833363 45 1 0 -0.256572 10.107943 6.143940 46 1 0 -0.503183 6.504200 3.608659 47 1 0 -2.276232 6.523959 3.624529 48 1 0 -1.394679 7.438522 2.394646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922987 0.000000 3 F 8.716740 5.416706 0.000000 4 O 4.643455 4.234744 4.799400 0.000000 5 N 5.484369 3.895452 5.596913 2.841839 0.000000 6 N 5.964523 5.196390 6.202896 3.082717 1.352409 7 N 7.669007 5.356799 5.652299 4.491638 2.188688 8 N 2.551843 5.242167 7.408134 2.753300 4.358211 9 N 9.342574 12.660800 13.145386 8.996349 10.111109 10 C 7.245183 5.865977 6.183942 4.059213 2.083167 11 C 6.640651 4.050233 5.246725 3.805747 1.343592 12 C 4.125114 3.006142 5.822596 2.420709 1.449267 13 C 4.046618 2.869871 4.881608 1.407571 2.499739 14 C 2.846136 2.986910 5.878226 2.438391 3.848193 15 C 3.691046 3.786527 5.600494 2.963616 5.057327 16 C 1.734760 4.216920 7.164351 2.932656 4.272054 17 C 1.718409 6.337166 9.527424 4.978495 5.948105 18 C 2.540598 6.338879 8.781518 4.073040 5.340656 19 C 8.188348 11.549905 12.247265 7.965427 9.119318 20 C 3.985339 7.619816 9.478028 4.744995 6.033159 21 C 4.700055 8.702329 10.828262 6.062262 7.019509 22 C 6.072834 9.924104 11.623264 6.946287 7.917780 23 C 6.759016 10.189757 11.205837 6.749196 7.955416 24 C 6.292284 9.288348 9.907690 5.597125 7.100023 25 C 4.978006 7.973622 8.972215 4.462716 6.088991 26 C 5.276104 2.370042 3.620679 2.360850 3.021201 27 C 6.429104 3.618526 2.346011 2.654340 3.658377 28 C 7.592682 4.070253 1.346455 4.037079 4.673896 29 C 7.839905 3.614079 2.350091 4.948495 5.152445 30 C 6.928828 2.343813 3.605898 4.797345 4.719567 31 C 5.614928 1.356875 4.060002 3.683726 3.690954 32 H 8.027363 6.939799 6.832881 4.783694 3.125158 33 H 6.831143 3.455150 5.044945 4.297203 2.133561 34 H 4.113381 4.773120 5.745592 0.977322 3.227861 35 H 2.848065 2.270864 6.228426 3.354959 4.117631 36 H 2.453517 7.252397 10.606119 6.041399 6.878012 37 H 4.423402 8.710758 11.355177 6.563645 7.275594 38 H 6.769388 10.783377 12.669573 7.966222 8.764360 39 H 7.116001 9.728602 9.747247 5.784197 7.422535 40 H 4.919938 7.358664 7.966312 3.616806 5.595974 41 H 6.570179 4.507468 2.584211 2.260994 3.770597 42 H 8.871787 4.503001 2.591010 5.991436 6.120189 43 H 7.365984 2.554619 4.506184 5.763861 5.449470 44 H 4.204726 2.307855 6.135920 3.359067 2.074423 45 H 3.538049 3.827426 6.765963 2.724291 2.042866 46 H 4.186633 4.626642 5.469250 2.626911 5.180320 47 H 3.423610 4.369927 6.577582 3.941832 5.960603 48 H 4.586975 3.448889 4.892515 3.372763 5.267923 6 7 8 9 10 6 N 0.000000 7 N 2.257621 0.000000 8 N 4.417111 6.407950 0.000000 9 N 9.106147 11.179764 7.629782 0.000000 10 C 1.317472 1.358376 5.708040 9.860367 0.000000 11 C 2.201151 1.319362 5.648481 11.272212 2.086618 12 C 2.438725 3.603413 3.359274 10.010604 3.475605 13 C 3.302626 4.416790 2.961359 9.995273 4.295652 14 C 4.609727 5.899153 2.476316 10.047427 5.728383 15 C 5.742159 6.936476 3.184893 10.384565 6.785896 16 C 4.713214 6.434135 1.300466 8.886607 5.983246 17 C 6.046292 8.058667 2.302558 7.749227 7.359035 18 C 5.233901 7.359594 1.381643 6.857519 6.534813 19 C 8.180297 10.314403 6.488818 1.157388 9.021234 20 C 5.599816 7.836232 2.467528 5.384005 6.815013 21 C 6.503575 8.753049 3.729337 4.824625 7.673388 22 C 7.214453 9.459243 4.874536 3.503194 8.273202 23 C 7.130592 9.333678 5.087120 2.591463 8.094501 24 C 6.313978 8.476818 4.254926 3.507815 7.281232 25 C 5.495595 7.688846 2.876742 4.828797 6.600200 26 C 4.035760 4.383813 4.420699 11.329927 4.669449 27 C 4.406222 4.485987 5.181077 11.502345 4.789867 28 C 5.492142 5.067204 6.527200 12.816215 5.641770 29 C 6.188110 5.535145 7.198996 13.902165 6.322499 30 C 5.931274 5.449108 6.676873 13.769446 6.231796 31 C 4.923245 4.893033 5.351669 12.548169 5.454394 32 H 2.097704 2.150391 6.325875 9.549076 1.080988 33 H 3.230046 2.145434 6.149119 12.224491 3.145641 34 H 3.235126 5.017990 1.908787 8.143572 4.372094 35 H 5.086402 6.136280 3.315616 10.937002 6.145202 36 H 6.921287 8.955281 3.344938 7.700220 8.218772 37 H 6.878244 9.082538 4.064895 5.627663 8.073705 38 H 8.043051 10.267050 5.830564 3.483583 9.069177 39 H 6.568925 8.616736 4.895199 3.491857 7.413927 40 H 5.091351 7.179211 2.533091 5.642537 6.174029 41 H 4.193800 4.543492 4.932046 10.701732 4.586409 42 H 7.134963 6.261225 8.271617 14.903305 7.148031 43 H 6.727383 6.123191 7.433380 14.677805 7.002343 44 H 3.264566 3.958307 4.077436 10.943777 4.120423 45 H 2.522216 4.182500 2.750617 9.188807 3.747341 46 H 5.640731 6.962434 3.011085 9.669747 6.666943 47 H 6.637132 7.924601 3.480780 10.567262 7.743269 48 H 6.094828 6.955308 4.190260 11.348461 6.998441 11 12 13 14 15 11 C 0.000000 12 C 2.526733 0.000000 13 C 3.388063 1.551676 0.000000 14 C 4.799682 2.543602 1.562641 0.000000 15 C 5.896695 3.918559 2.562726 1.535193 0.000000 16 C 5.459774 2.977301 2.524460 1.506596 2.480965 17 C 7.238936 4.813392 4.824063 3.915556 4.661013 18 C 6.673216 4.389664 4.271214 3.672447 4.352216 19 C 10.319559 8.940263 8.916241 8.920537 9.285577 20 C 7.368746 5.358096 5.279776 4.937079 5.493201 21 C 8.348550 6.393014 6.517853 6.142526 6.777791 22 C 9.214636 7.465306 7.581336 7.340115 7.897026 23 C 9.207410 7.651373 7.614222 7.539208 7.949701 24 C 8.328581 6.813044 6.589109 6.600759 6.894464 25 C 7.366074 5.622849 5.338089 5.240994 5.582698 26 C 3.317504 2.516524 1.525225 2.536753 2.995177 27 C 3.729111 3.581424 2.535952 3.623250 3.666688 28 C 4.392712 4.717341 3.805549 4.765292 4.653528 29 C 4.708147 5.077691 4.348117 5.118353 5.087427 30 C 4.383771 4.390267 3.844045 4.414528 4.623994 31 C 3.692521 3.108740 2.557132 3.119012 3.603897 32 H 3.130175 4.462183 5.220938 6.630865 7.635643 33 H 1.080351 2.861989 3.594252 4.879148 5.922398 34 H 4.384459 2.661877 1.931613 2.483772 3.085143 35 H 4.916571 2.734866 2.163549 1.091829 2.153898 36 H 8.164664 5.776039 5.884175 4.951271 5.656382 37 H 8.596765 6.547761 6.807801 6.304281 7.047727 38 H 10.048859 8.324274 8.540922 8.268753 8.873311 39 H 8.572336 7.267702 6.930190 7.077477 7.239289 40 H 6.822610 5.139835 4.625560 4.620250 4.813991 41 H 4.011731 3.825586 2.733249 3.869408 3.827046 42 H 5.538949 6.124584 5.430905 6.168320 6.050166 43 H 5.032608 5.068260 4.689620 5.084869 5.331421 44 H 2.724398 1.089704 2.185561 2.817869 4.227567 45 H 3.298588 1.089299 2.176115 2.731909 4.180339 46 H 6.073750 4.223919 2.784304 2.169563 1.091300 47 H 6.848647 4.710176 3.512016 2.171360 1.091916 48 H 5.885353 4.243441 2.835085 2.176221 1.091158 16 17 18 19 20 16 C 0.000000 17 C 2.430789 0.000000 18 C 2.228166 1.363629 0.000000 19 C 7.737985 6.606064 5.700139 0.000000 20 C 3.598145 2.533292 1.473580 4.226631 0.000000 21 C 4.717157 3.027663 2.500903 3.716765 1.398991 22 C 5.972893 4.402782 3.771884 2.452067 2.419103 23 C 6.320410 5.196805 4.266062 1.434084 2.792547 24 C 5.542705 4.933606 3.763311 2.452242 2.418958 25 C 4.161244 3.753709 2.487137 3.717680 1.398154 26 C 3.868041 6.253502 5.757633 10.279353 6.760962 27 C 4.875557 7.239993 6.555009 10.515978 7.367976 28 C 6.125337 8.528020 7.903958 11.850271 8.745226 29 C 6.574950 8.989078 8.549502 12.897285 9.541718 30 C 5.869154 8.220827 7.960441 12.714337 9.088308 31 C 4.530173 6.863344 6.609816 11.472754 7.760649 32 H 6.765682 7.954684 7.042647 8.804595 7.110129 33 H 5.743885 7.657333 7.225934 11.242241 8.070954 34 H 2.435205 4.180501 3.164134 7.084783 3.768803 35 H 2.120389 4.266583 4.331226 9.797170 5.702136 36 H 3.488799 1.079263 2.204941 6.597357 2.932622 37 H 4.819446 2.742663 2.723662 4.581870 2.158064 38 H 6.858531 5.066871 4.644282 2.672782 3.401531 39 H 6.184934 5.870549 4.631980 2.673126 3.401440 40 H 3.784880 4.021664 2.686671 4.590464 2.147794 41 H 4.898069 7.140415 6.282268 9.757949 6.908364 42 H 7.638214 10.054465 9.624957 13.914160 10.611204 43 H 6.510175 8.778779 8.658407 13.604854 9.861505 44 H 3.398103 5.177792 5.019744 9.858208 6.128211 45 H 2.565276 3.956976 3.545540 8.104873 4.477621 46 H 2.768496 4.786903 4.199799 8.607190 5.107203 47 H 2.684782 4.459588 4.394687 9.459066 5.594175 48 H 3.436204 5.695084 5.408049 10.264922 6.540500 21 22 23 24 25 21 C 0.000000 22 C 1.383695 0.000000 23 C 2.405751 1.398053 0.000000 24 C 2.783916 2.421498 1.397349 0.000000 25 C 2.409766 2.784239 2.406045 1.384589 0.000000 26 C 8.026791 9.064553 9.017446 7.915132 6.709135 27 C 8.693472 9.598541 9.352763 8.137136 7.056179 28 C 10.073625 10.979615 10.710758 9.473987 8.416575 29 C 10.833169 11.838276 11.695387 10.513591 9.375404 30 C 10.313878 11.418372 11.437721 10.350613 9.124130 31 C 8.961108 10.088761 10.168154 9.132530 7.874969 32 H 7.876620 8.306766 8.022699 7.264657 6.777505 33 H 9.077726 10.029039 10.079650 9.184110 8.141120 34 H 5.093940 5.984918 5.828848 4.716184 3.527238 35 H 6.795399 8.063961 8.393034 7.542662 6.170532 36 H 2.929757 4.246781 5.260449 5.270795 4.274579 37 H 1.083883 2.131944 3.383485 3.867591 3.396516 38 H 2.145032 1.083608 2.154764 3.402992 3.867822 39 H 3.867617 3.403111 2.154050 1.083708 2.145985 40 H 3.390402 3.867051 3.388358 2.140769 1.082832 41 H 8.252276 9.042891 8.665666 7.397453 6.417695 42 H 11.909604 12.903736 12.732148 11.529855 10.413416 43 H 11.040176 12.196852 12.299530 11.258776 9.999668 44 H 7.084290 8.233942 8.540861 7.770103 6.543204 45 H 5.409550 6.502737 6.796908 6.084060 4.902278 46 H 6.459004 7.450745 7.334111 6.182814 4.949966 47 H 6.786397 7.947601 8.107198 7.147895 5.832687 48 H 7.839365 8.946075 8.951170 7.845603 6.561384 26 27 28 29 30 26 C 0.000000 27 C 1.392543 0.000000 28 C 2.402239 1.383525 0.000000 29 C 2.822976 2.427165 1.382869 0.000000 30 C 2.441698 2.784314 2.377286 1.389108 0.000000 31 C 1.392717 2.374816 2.713581 2.389608 1.382228 32 H 5.639388 5.623447 6.449731 7.220038 7.233760 33 H 3.163935 3.668812 4.076919 4.084645 3.627239 34 H 3.201359 3.618157 5.000335 5.881343 5.636824 35 H 2.765577 4.043299 4.995541 5.051342 4.096460 36 H 7.308840 8.315971 9.598957 10.030586 9.218992 37 H 8.328513 9.135938 10.502241 11.148095 10.504546 38 H 10.040694 10.620305 12.003237 12.832157 12.365966 39 H 8.137385 8.175039 9.458786 10.590781 10.569430 40 H 5.893623 6.124231 7.462482 8.470599 8.311465 41 H 2.145943 1.081280 2.143669 3.400064 3.865462 42 H 3.905810 3.401546 2.144121 1.083088 2.163080 43 H 3.407219 3.867031 3.375333 2.163428 1.083323 44 H 2.737818 3.981620 4.913627 4.971463 4.040169 45 H 3.461040 4.487776 5.707462 6.129607 5.424616 46 H 3.314480 3.649194 4.724724 5.424769 5.204527 47 H 4.006091 4.729297 5.637189 5.954233 5.395872 48 H 2.669750 3.202785 3.932218 4.232126 3.836906 31 32 33 34 35 31 C 0.000000 32 H 6.492271 0.000000 33 H 3.131187 4.160035 0.000000 34 H 4.435326 5.001690 4.965797 0.000000 35 H 2.828122 7.122126 4.792918 3.484182 0.000000 36 H 7.864053 8.764715 8.588479 5.220883 5.211127 37 H 9.129438 8.344528 9.259858 5.622298 6.804211 38 H 11.020785 9.060068 10.866498 7.007407 8.929736 39 H 9.427663 7.307143 9.453183 5.003223 8.081820 40 H 7.121017 6.419655 7.558872 2.744556 5.633225 41 H 3.363610 5.276822 4.220755 3.183837 4.528094 42 H 3.383924 8.002076 4.849269 6.934095 6.057818 43 H 2.132524 8.025104 4.136594 6.554795 4.563348 44 H 2.802314 5.157558 2.684499 3.645563 2.564152 45 H 4.100141 4.597556 3.786989 2.559446 3.016812 46 H 4.230095 7.409901 6.252247 2.664896 3.060712 47 H 4.418834 8.589357 6.843993 3.888448 2.514814 48 H 3.054902 7.892408 5.750380 3.764362 2.474461 36 37 38 39 40 36 H 0.000000 37 H 2.318113 0.000000 38 H 4.709392 2.456297 0.000000 39 H 6.282033 4.951264 4.297532 0.000000 40 H 4.743423 4.291768 4.950644 2.470484 0.000000 41 H 8.216162 8.805884 10.086791 7.332851 5.440169 42 H 11.092044 12.230291 13.902859 11.565742 9.488351 43 H 9.728540 11.147233 13.112815 11.530259 9.229112 44 H 6.075772 7.098386 9.039087 8.281845 6.104691 45 H 4.866756 5.513471 7.319109 6.653362 4.594829 46 H 5.793030 6.886713 8.473921 6.412134 4.073363 47 H 5.344738 6.963290 8.874440 7.570034 5.177952 48 H 6.687161 8.110744 9.932583 8.115042 5.727888 41 42 43 44 45 41 H 0.000000 42 H 4.282507 0.000000 43 H 4.948288 2.524163 0.000000 44 H 4.471017 5.970216 4.516284 0.000000 45 H 4.569988 7.187393 6.071292 1.770449 0.000000 46 H 3.498727 6.378080 6.035201 4.766478 4.413097 47 H 4.904492 6.867308 5.969959 4.913069 4.824043 48 H 3.573847 5.127180 4.526645 4.416608 4.741128 46 47 48 46 H 0.000000 47 H 1.773229 0.000000 48 H 1.772442 1.768098 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295318 0.0727144 0.0655745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3321429760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.007028 0.002160 -0.003645 Rot= 1.000000 -0.000138 0.000096 -0.000143 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2744 2728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3109 1484. Error on total polarization charges = 0.01090 SCF Done: E(RCAM-B3LYP) = -1794.77825639 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000238378 -0.000239663 -0.000009736 2 9 0.000103829 0.000119989 0.000087463 3 9 -0.000046220 0.000025125 0.000025585 4 8 0.000152668 0.000301067 -0.000615993 5 7 -0.000531280 -0.000349688 -0.000377338 6 7 0.000052592 0.000569101 -0.000419862 7 7 -0.000096906 -0.000323571 0.000336943 8 7 -0.000164259 -0.000333352 0.000278261 9 7 0.000145017 -0.000041436 -0.000143128 10 6 0.000948395 0.000009528 0.000383065 11 6 -0.000400742 0.000028325 -0.000084866 12 6 -0.000037581 0.000210696 0.000036854 13 6 0.000414710 -0.000304981 0.000154189 14 6 0.000015430 -0.000052566 0.000079557 15 6 -0.000064253 0.000006841 -0.000031198 16 6 -0.000345885 0.000263104 -0.000050791 17 6 0.000044039 0.000053985 0.000226746 18 6 -0.000162669 0.000002755 0.000070164 19 6 -0.000346764 0.000098808 0.000265296 20 6 -0.000065992 0.000018126 0.000002662 21 6 -0.000004055 -0.000020256 0.000163932 22 6 -0.000166570 0.000070490 0.000078539 23 6 0.000230149 -0.000067152 -0.000224278 24 6 -0.000031408 0.000046013 -0.000127700 25 6 0.000174645 -0.000066248 -0.000045709 26 6 0.000103669 0.000099165 0.000047302 27 6 0.000037536 0.000049670 0.000034948 28 6 0.000091366 -0.000042880 -0.000147063 29 6 -0.000049237 0.000026373 0.000049100 30 6 -0.000007440 -0.000005498 0.000029178 31 6 0.000071486 0.000062274 -0.000075291 32 1 0.000078311 0.000012997 0.000049747 33 1 -0.000092262 -0.000116198 -0.000031724 34 1 -0.000183981 -0.000015597 0.000046383 35 1 0.000044562 -0.000152049 0.000004969 36 1 -0.000007391 -0.000004681 0.000030205 37 1 0.000009389 -0.000012188 0.000027386 38 1 -0.000039264 0.000011833 0.000017789 39 1 0.000026094 -0.000011752 -0.000048397 40 1 0.000035837 -0.000040004 0.000004559 41 1 -0.000040019 -0.000005867 0.000022245 42 1 0.000007812 -0.000001337 -0.000010756 43 1 -0.000002812 0.000000162 0.000000068 44 1 -0.000060193 -0.000018345 -0.000048453 45 1 -0.000114369 0.000084308 -0.000032175 46 1 0.000019653 0.000042219 0.000027836 47 1 0.000031649 0.000030771 -0.000004747 48 1 -0.000015665 -0.000018418 -0.000051767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948395 RMS 0.000180319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712288 RMS 0.000163043 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= -3.63D-07 DEPred=-2.90D-05 R= 1.25D-02 Trust test= 1.25D-02 RLast= 5.46D-02 DXMaxT set to 2.03D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00605 0.00793 0.00818 Eigenvalues --- 0.01068 0.01115 0.01282 0.01496 0.01600 Eigenvalues --- 0.01645 0.01745 0.01811 0.01920 0.02000 Eigenvalues --- 0.02105 0.02127 0.02173 0.02177 0.02184 Eigenvalues --- 0.02212 0.02214 0.02221 0.02230 0.02239 Eigenvalues --- 0.02243 0.02251 0.02263 0.02269 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02391 0.02481 Eigenvalues --- 0.02523 0.02567 0.03273 0.04366 0.04455 Eigenvalues --- 0.04994 0.05364 0.05438 0.05533 0.05611 Eigenvalues --- 0.05882 0.06894 0.07966 0.09587 0.12730 Eigenvalues --- 0.15404 0.15875 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16039 0.16253 0.17041 Eigenvalues --- 0.18548 0.18985 0.20863 0.21818 0.21984 Eigenvalues --- 0.22371 0.22769 0.23092 0.23537 0.23613 Eigenvalues --- 0.23766 0.23868 0.24555 0.24925 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25200 0.25324 Eigenvalues --- 0.26301 0.27479 0.28975 0.29532 0.29869 Eigenvalues --- 0.30651 0.32681 0.32815 0.34412 0.34575 Eigenvalues --- 0.34686 0.34711 0.34834 0.34936 0.35332 Eigenvalues --- 0.35461 0.35532 0.35550 0.35575 0.35616 Eigenvalues --- 0.35647 0.35833 0.35899 0.36051 0.36126 Eigenvalues --- 0.37831 0.40128 0.40224 0.42166 0.42790 Eigenvalues --- 0.43306 0.43557 0.44049 0.46063 0.46173 Eigenvalues --- 0.46952 0.47082 0.47186 0.47275 0.47430 Eigenvalues --- 0.48190 0.48496 0.48575 0.50507 0.52186 Eigenvalues --- 0.52470 0.53291 0.54070 0.55763 0.59727 Eigenvalues --- 0.63486 0.65007 1.29568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.23224798D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44283 0.60535 -0.00163 -0.00789 -0.05700 RFO-DIIS coefs: 0.01833 Iteration 1 RMS(Cart)= 0.01226447 RMS(Int)= 0.00002847 Iteration 2 RMS(Cart)= 0.00005138 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27822 -0.00002 0.00017 -0.00033 -0.00016 3.27806 R2 3.24732 -0.00000 -0.00025 0.00027 0.00003 3.24735 R3 2.56412 -0.00001 -0.00030 0.00034 0.00005 2.56417 R4 2.54443 -0.00006 0.00048 -0.00056 -0.00008 2.54435 R5 2.65992 -0.00030 0.00049 -0.00087 -0.00037 2.65955 R6 1.84687 0.00008 0.00026 -0.00022 0.00004 1.84692 R7 2.55568 0.00033 0.00012 0.00015 0.00027 2.55596 R8 2.53902 -0.00026 -0.00032 0.00010 -0.00022 2.53880 R9 2.73872 -0.00013 0.00069 -0.00093 -0.00024 2.73848 R10 2.48966 0.00007 -0.00004 0.00012 0.00009 2.48975 R11 2.56696 -0.00003 0.00020 -0.00027 -0.00008 2.56688 R12 2.49323 0.00047 0.00048 -0.00015 0.00032 2.49356 R13 2.45752 0.00026 0.00020 -0.00006 0.00014 2.45767 R14 2.61093 0.00017 0.00030 -0.00022 0.00008 2.61101 R15 2.18715 0.00003 0.00018 -0.00021 -0.00003 2.18711 R16 2.04277 0.00009 0.00005 0.00008 0.00012 2.04289 R17 2.04157 0.00003 -0.00010 0.00016 0.00007 2.04163 R18 2.93224 -0.00002 0.00047 -0.00063 -0.00016 2.93209 R19 2.05924 0.00005 -0.00017 0.00021 0.00004 2.05928 R20 2.05848 -0.00004 -0.00033 0.00035 0.00002 2.05849 R21 2.95296 0.00061 0.00142 -0.00099 0.00043 2.95339 R22 2.88226 0.00006 -0.00005 0.00016 0.00011 2.88237 R23 2.90109 -0.00001 -0.00001 -0.00003 -0.00004 2.90106 R24 2.84705 0.00061 0.00091 -0.00035 0.00056 2.84761 R25 2.06326 -0.00013 -0.00036 0.00035 -0.00000 2.06325 R26 2.06226 -0.00000 -0.00000 -0.00000 -0.00000 2.06226 R27 2.06342 -0.00004 -0.00014 0.00011 -0.00003 2.06340 R28 2.06199 0.00004 0.00007 -0.00002 0.00005 2.06204 R29 2.57688 -0.00017 -0.00017 0.00008 -0.00009 2.57680 R30 2.03951 0.00003 0.00005 -0.00003 0.00003 2.03954 R31 2.78466 -0.00003 0.00006 -0.00012 -0.00006 2.78460 R32 2.71003 -0.00008 -0.00034 0.00033 -0.00001 2.71002 R33 2.64371 0.00012 0.00032 -0.00028 0.00004 2.64375 R34 2.64213 0.00018 0.00043 -0.00036 0.00007 2.64220 R35 2.61480 -0.00014 -0.00008 -0.00003 -0.00011 2.61470 R36 2.04824 -0.00000 -0.00010 0.00013 0.00002 2.04826 R37 2.64194 0.00017 0.00032 -0.00024 0.00008 2.64202 R38 2.04772 0.00002 -0.00002 0.00005 0.00003 2.04775 R39 2.64061 0.00009 0.00023 -0.00019 0.00003 2.64064 R40 2.61649 -0.00013 -0.00012 0.00003 -0.00009 2.61640 R41 2.04791 0.00004 0.00003 0.00002 0.00005 2.04796 R42 2.04626 -0.00000 -0.00005 0.00006 0.00001 2.04627 R43 2.63152 0.00002 0.00010 -0.00010 0.00000 2.63153 R44 2.63185 -0.00004 -0.00002 -0.00000 -0.00003 2.63183 R45 2.61448 0.00010 -0.00005 0.00014 0.00010 2.61458 R46 2.04332 -0.00002 0.00004 -0.00008 -0.00004 2.04328 R47 2.61324 0.00003 0.00008 -0.00008 -0.00001 2.61324 R48 2.62503 -0.00001 -0.00012 0.00014 0.00002 2.62506 R49 2.04674 0.00001 0.00004 -0.00005 -0.00000 2.04674 R50 2.61203 -0.00005 0.00008 -0.00015 -0.00007 2.61196 R51 2.04718 0.00000 -0.00004 0.00006 0.00001 2.04720 A1 1.56181 0.00036 0.00047 0.00003 0.00050 1.56231 A2 1.86382 -0.00030 -0.00101 0.00003 -0.00098 1.86284 A3 1.91047 -0.00029 0.00001 -0.00063 -0.00062 1.90985 A4 2.11156 0.00044 -0.00016 0.00119 0.00103 2.11259 A5 2.26073 -0.00015 0.00012 -0.00049 -0.00038 2.26036 A6 1.78998 0.00063 0.00019 0.00109 0.00128 1.79127 A7 1.78675 0.00048 -0.00001 0.00106 0.00104 1.78780 A8 1.96030 0.00020 0.00023 0.00007 0.00030 1.96060 A9 2.00814 -0.00071 -0.00018 -0.00131 -0.00149 2.00665 A10 2.12381 0.00036 0.00007 0.00068 0.00075 2.12456 A11 2.15122 0.00035 0.00010 0.00063 0.00073 2.15195 A12 1.92943 -0.00010 -0.00001 -0.00021 -0.00022 1.92921 A13 2.14616 -0.00009 -0.00032 0.00014 -0.00017 2.14599 A14 2.20754 0.00019 0.00031 0.00009 0.00040 2.20794 A15 1.96819 -0.00028 -0.00026 -0.00028 -0.00054 1.96765 A16 1.89809 0.00006 0.00002 -0.00061 -0.00059 1.89749 A17 1.85535 0.00017 0.00021 0.00085 0.00105 1.85640 A18 1.92771 -0.00002 0.00026 -0.00088 -0.00062 1.92709 A19 1.91515 0.00015 0.00024 0.00054 0.00078 1.91593 A20 1.89687 -0.00007 -0.00048 0.00047 -0.00001 1.89686 A21 1.91423 0.00030 0.00046 0.00030 0.00076 1.91500 A22 1.92424 0.00003 0.00113 -0.00053 0.00060 1.92484 A23 1.87010 -0.00019 -0.00106 0.00081 -0.00025 1.86985 A24 1.91149 -0.00007 0.00051 -0.00051 -0.00000 1.91148 A25 1.91537 -0.00037 -0.00111 -0.00003 -0.00114 1.91423 A26 1.92805 0.00030 0.00002 0.00000 0.00002 1.92807 A27 1.94839 -0.00029 -0.00009 -0.00007 -0.00016 1.94823 A28 1.93137 0.00065 0.00260 -0.00091 0.00169 1.93306 A29 1.88266 -0.00011 -0.00047 -0.00022 -0.00070 1.88197 A30 1.90756 -0.00015 0.00065 -0.00071 -0.00006 1.90750 A31 1.90208 0.00013 -0.00115 0.00073 -0.00042 1.90166 A32 1.89055 -0.00024 -0.00167 0.00127 -0.00040 1.89015 A33 1.92407 -0.00008 0.00036 -0.00066 -0.00030 1.92377 A34 1.92592 -0.00001 -0.00033 0.00037 0.00004 1.92596 A35 1.93344 0.00006 -0.00007 0.00026 0.00019 1.93362 A36 1.89586 0.00004 0.00000 0.00005 0.00005 1.89591 A37 1.89559 0.00001 0.00026 -0.00030 -0.00003 1.89556 A38 1.88801 -0.00002 -0.00023 0.00029 0.00007 1.88807 A39 1.98389 -0.00044 -0.00058 0.00005 -0.00054 1.98335 A40 2.14091 -0.00016 -0.00092 0.00109 0.00018 2.14109 A41 2.15802 0.00059 0.00143 -0.00114 0.00029 2.15831 A42 1.92881 -0.00019 -0.00021 -0.00014 -0.00036 1.92845 A43 2.10921 0.00010 0.00004 0.00012 0.00016 2.10937 A44 2.24498 0.00009 0.00017 -0.00001 0.00016 2.24514 A45 1.98989 0.00007 0.00009 0.00002 0.00011 1.99000 A46 2.08657 -0.00001 0.00009 -0.00011 -0.00002 2.08656 A47 2.20665 -0.00006 -0.00018 0.00010 -0.00008 2.20657 A48 2.11252 -0.00005 -0.00018 0.00009 -0.00009 2.11243 A49 2.09420 -0.00002 -0.00003 0.00003 0.00000 2.09420 A50 2.07647 0.00007 0.00021 -0.00012 0.00009 2.07656 A51 2.10772 -0.00004 -0.00013 0.00010 -0.00004 2.10768 A52 2.09779 0.00005 0.00030 -0.00024 0.00006 2.09785 A53 2.07754 -0.00001 -0.00016 0.00014 -0.00002 2.07752 A54 2.08962 -0.00005 -0.00029 0.00026 -0.00003 2.08960 A55 2.09939 -0.00001 -0.00029 0.00028 -0.00001 2.09939 A56 2.09413 0.00006 0.00058 -0.00055 0.00003 2.09417 A57 2.09340 -0.00013 -0.00029 0.00016 -0.00013 2.09327 A58 2.09451 0.00003 -0.00033 0.00042 0.00009 2.09460 A59 2.09527 0.00010 0.00062 -0.00058 0.00004 2.09531 A60 2.08981 -0.00005 -0.00047 0.00048 0.00000 2.08982 A61 2.09386 0.00006 0.00058 -0.00056 0.00002 2.09389 A62 2.09950 -0.00001 -0.00011 0.00008 -0.00003 2.09948 A63 2.10744 -0.00004 0.00006 -0.00014 -0.00007 2.10737 A64 2.08363 0.00007 0.00030 -0.00017 0.00013 2.08377 A65 2.09209 -0.00003 -0.00037 0.00031 -0.00006 2.09203 A66 2.10575 0.00009 -0.00001 0.00028 0.00026 2.10601 A67 2.13532 -0.00007 0.00018 -0.00044 -0.00026 2.13506 A68 2.04202 -0.00002 -0.00018 0.00016 -0.00001 2.04201 A69 2.09165 0.00000 0.00007 -0.00009 -0.00002 2.09163 A70 2.09095 -0.00004 0.00015 -0.00028 -0.00013 2.09081 A71 2.10059 0.00004 -0.00023 0.00038 0.00015 2.10074 A72 2.06789 0.00003 -0.00016 0.00021 0.00005 2.06794 A73 2.07457 0.00001 0.00014 -0.00017 -0.00003 2.07454 A74 2.14073 -0.00004 0.00002 -0.00004 -0.00002 2.14071 A75 2.06122 0.00002 -0.00003 0.00004 0.00001 2.06124 A76 2.09983 -0.00002 0.00019 -0.00022 -0.00004 2.09980 A77 2.12213 -0.00000 -0.00016 0.00018 0.00002 2.12215 A78 2.07942 -0.00001 -0.00003 0.00001 -0.00002 2.07940 A79 2.12239 0.00001 -0.00017 0.00022 0.00004 2.12243 A80 2.08138 0.00000 0.00020 -0.00022 -0.00002 2.08136 A81 2.07815 -0.00009 -0.00006 -0.00011 -0.00017 2.07798 A82 2.05370 0.00003 -0.00009 0.00020 0.00011 2.05381 A83 2.15133 0.00006 0.00014 -0.00008 0.00006 2.15139 A84 3.13637 0.00045 0.00436 0.00422 0.00858 3.14496 A85 3.14212 -0.00002 -0.00083 0.00189 0.00106 3.14318 D1 -0.00168 0.00011 0.00087 0.00279 0.00366 0.00198 D2 3.11197 0.00005 -0.00183 0.00286 0.00102 3.11299 D3 0.00850 -0.00009 -0.00031 -0.00297 -0.00328 0.00523 D4 -3.11422 -0.00003 -0.00042 -0.00086 -0.00127 -3.11549 D5 1.26654 0.00021 0.00201 -0.00029 0.00171 1.26825 D6 -0.83965 0.00009 0.00035 0.00049 0.00084 -0.83881 D7 -2.93859 -0.00018 0.00032 0.00030 0.00063 -2.93796 D8 0.00206 -0.00003 -0.00017 -0.00049 -0.00066 0.00140 D9 3.11530 -0.00001 -0.00124 0.00162 0.00039 3.11569 D10 -0.00249 0.00001 -0.00016 0.00065 0.00048 -0.00201 D11 -3.13337 -0.00002 0.00106 -0.00157 -0.00051 -3.13387 D12 -3.11257 -0.00001 0.00103 -0.00174 -0.00070 -3.11328 D13 0.03974 -0.00005 0.00226 -0.00395 -0.00170 0.03804 D14 -1.56340 -0.00012 -0.00081 -0.00017 -0.00098 -1.56438 D15 2.57540 0.00005 -0.00097 0.00158 0.00061 2.57601 D16 0.53588 0.00002 -0.00053 0.00088 0.00036 0.53623 D17 1.54353 -0.00010 -0.00212 0.00242 0.00030 1.54384 D18 -0.60085 0.00007 -0.00228 0.00417 0.00189 -0.59896 D19 -2.64038 0.00004 -0.00184 0.00347 0.00164 -2.63874 D20 -0.00104 0.00004 0.00045 0.00019 0.00064 -0.00039 D21 3.13421 -0.00001 -0.00016 0.00011 -0.00005 3.13416 D22 -0.00039 -0.00003 -0.00055 0.00017 -0.00037 -0.00076 D23 -3.13553 0.00002 0.00007 0.00026 0.00033 -3.13519 D24 0.00171 0.00001 0.00040 -0.00048 -0.00008 0.00163 D25 3.13212 0.00004 -0.00088 0.00183 0.00095 3.13307 D26 -0.00563 -0.00010 -0.00118 -0.00180 -0.00299 -0.00862 D27 -3.11896 -0.00002 0.00160 -0.00191 -0.00031 -3.11928 D28 0.01255 0.00002 0.00095 -0.00057 0.00038 0.01293 D29 -3.14113 0.00003 0.00058 0.00046 0.00104 -3.14009 D30 0.91628 -0.00001 0.00268 0.00548 0.00816 0.92444 D31 3.03017 0.00017 0.00470 0.00469 0.00938 3.03955 D32 -1.13369 0.00026 0.00435 0.00434 0.00869 -1.12500 D33 3.04403 -0.00015 0.00271 0.00386 0.00657 3.05060 D34 -1.12527 0.00003 0.00473 0.00307 0.00779 -1.11747 D35 0.99406 0.00012 0.00437 0.00272 0.00709 1.00115 D36 -1.14831 -0.00015 0.00243 0.00423 0.00666 -1.14165 D37 0.96558 0.00003 0.00444 0.00344 0.00788 0.97346 D38 3.08491 0.00011 0.00409 0.00309 0.00718 3.09209 D39 -1.06079 0.00015 0.00301 0.00117 0.00418 -1.05661 D40 1.06796 0.00021 0.00560 -0.00042 0.00519 1.07315 D41 3.13318 0.00023 0.00478 0.00046 0.00524 3.13842 D42 3.11456 -0.00020 0.00139 0.00147 0.00286 3.11742 D43 -1.03987 -0.00014 0.00398 -0.00012 0.00386 -1.03601 D44 1.02535 -0.00012 0.00316 0.00075 0.00391 1.02926 D45 1.00290 0.00012 0.00242 0.00184 0.00426 1.00716 D46 3.13166 0.00018 0.00501 0.00025 0.00526 3.13692 D47 -1.08631 0.00020 0.00419 0.00112 0.00531 -1.08100 D48 -0.01720 0.00012 0.00806 -0.00140 0.00666 -0.01054 D49 3.13992 0.00019 0.00855 -0.00109 0.00747 -3.13579 D50 2.06012 0.00018 0.00740 -0.00059 0.00681 2.06693 D51 -1.06594 0.00024 0.00789 -0.00028 0.00761 -1.05833 D52 -2.11372 0.00004 0.00733 -0.00125 0.00608 -2.10764 D53 1.04341 0.00010 0.00782 -0.00093 0.00689 1.05030 D54 1.00269 0.00025 0.00303 -0.00264 0.00039 1.00308 D55 3.09683 0.00024 0.00305 -0.00277 0.00028 3.09712 D56 -1.09597 0.00025 0.00251 -0.00199 0.00051 -1.09546 D57 -1.13973 -0.00028 -0.00066 -0.00094 -0.00160 -1.14133 D58 0.95442 -0.00029 -0.00064 -0.00107 -0.00171 0.95271 D59 3.04480 -0.00028 -0.00119 -0.00030 -0.00148 3.04332 D60 3.08041 0.00002 0.00165 -0.00249 -0.00084 3.07957 D61 -1.10863 0.00001 0.00167 -0.00262 -0.00095 -1.10958 D62 0.98175 0.00002 0.00113 -0.00185 -0.00072 0.98103 D63 2.39655 0.00004 0.00177 -0.00455 -0.00278 2.39378 D64 -0.77579 -0.00004 -0.00125 -0.00445 -0.00570 -0.78148 D65 -1.73410 0.00001 0.00384 -0.00573 -0.00189 -1.73599 D66 1.37675 -0.00007 0.00082 -0.00563 -0.00481 1.37194 D67 0.33614 -0.00006 0.00186 -0.00451 -0.00266 0.33348 D68 -2.83619 -0.00014 -0.00117 -0.00442 -0.00558 -2.84178 D69 -0.01355 0.00006 -0.00028 0.00265 0.00237 -0.01118 D70 3.14111 0.00006 0.00012 0.00154 0.00166 -3.14041 D71 3.10731 -0.00001 -0.00016 0.00033 0.00017 3.10748 D72 -0.02122 -0.00001 0.00024 -0.00078 -0.00054 -0.02176 D73 2.84203 -0.00001 -0.00012 -0.00040 -0.00052 2.84150 D74 -0.30121 -0.00001 -0.00013 -0.00041 -0.00054 -0.30175 D75 -0.31329 -0.00000 -0.00054 0.00076 0.00022 -0.31306 D76 2.82666 -0.00000 -0.00055 0.00076 0.00021 2.82686 D77 3.12971 -0.00000 0.00015 -0.00018 -0.00002 3.12969 D78 -0.02962 0.00000 0.00050 -0.00057 -0.00006 -0.02968 D79 -0.01025 0.00000 0.00017 -0.00017 -0.00001 -0.01026 D80 3.11360 0.00000 0.00052 -0.00056 -0.00004 3.11356 D81 -3.13284 -0.00000 -0.00017 0.00017 -0.00001 -3.13285 D82 0.00094 -0.00001 -0.00052 0.00042 -0.00010 0.00084 D83 0.00714 -0.00000 -0.00019 0.00016 -0.00002 0.00711 D84 3.14093 -0.00001 -0.00054 0.00041 -0.00012 3.14080 D85 0.00653 0.00000 0.00000 0.00001 0.00002 0.00655 D86 3.13896 0.00000 0.00013 -0.00010 0.00003 3.13899 D87 -3.11753 -0.00000 -0.00035 0.00040 0.00006 -3.11747 D88 0.01490 0.00000 -0.00022 0.00029 0.00007 0.01497 D89 3.13830 0.00001 -0.00008 0.00015 0.00007 3.13837 D90 0.00041 -0.00000 -0.00016 0.00015 -0.00001 0.00041 D91 0.00584 0.00000 -0.00019 0.00025 0.00006 0.00590 D92 -3.13205 -0.00000 -0.00027 0.00026 -0.00002 -3.13207 D93 -3.14136 -0.00001 0.00005 -0.00015 -0.00010 -3.14146 D94 0.00345 -0.00000 0.00029 -0.00030 -0.00002 0.00344 D95 -0.00348 -0.00000 0.00013 -0.00016 -0.00002 -0.00350 D96 3.14134 0.00001 0.00037 -0.00031 0.00006 3.14140 D97 -0.00036 0.00000 0.00004 0.00000 0.00004 -0.00032 D98 -3.13411 0.00001 0.00039 -0.00025 0.00014 -3.13397 D99 3.13800 -0.00000 -0.00019 0.00015 -0.00005 3.13796 D100 0.00425 0.00000 0.00015 -0.00010 0.00005 0.00431 D101 -3.12613 0.00000 0.00018 -0.00020 -0.00002 -3.12615 D102 0.01505 0.00004 0.00107 -0.00078 0.00028 0.01533 D103 0.00073 -0.00006 -0.00028 -0.00051 -0.00079 -0.00006 D104 -3.14127 -0.00003 0.00060 -0.00109 -0.00048 3.14143 D105 -0.01291 0.00008 0.00127 -0.00107 0.00021 -0.01270 D106 3.12640 -0.00002 -0.00045 0.00037 -0.00008 3.12632 D107 -3.13950 0.00014 0.00175 -0.00076 0.00098 -3.13852 D108 -0.00020 0.00005 0.00003 0.00067 0.00070 0.00050 D109 3.14073 0.00002 0.00008 0.00016 0.00024 3.14097 D110 -0.00083 0.00004 0.00026 0.00018 0.00044 -0.00039 D111 -0.00045 -0.00001 -0.00081 0.00074 -0.00007 -0.00052 D112 3.14117 -0.00000 -0.00063 0.00076 0.00013 3.14131 D113 -3.14122 0.00002 0.00021 0.00005 0.00026 -3.14096 D114 0.00036 -0.00000 0.00002 0.00007 0.00010 0.00046 D115 0.00034 0.00001 0.00003 0.00003 0.00006 0.00040 D116 -3.14126 -0.00001 -0.00016 0.00005 -0.00011 -3.14137 D117 0.00021 -0.00003 -0.00029 0.00011 -0.00017 0.00004 D118 -3.14079 -0.00004 -0.00058 0.00033 -0.00026 -3.14105 D119 -3.14137 -0.00000 -0.00009 0.00009 -0.00000 -3.14138 D120 0.00081 -0.00002 -0.00039 0.00030 -0.00009 0.00072 D121 3.13906 -0.00010 -0.00144 0.00094 -0.00050 3.13856 D122 -0.00028 -0.00000 0.00026 -0.00048 -0.00022 -0.00050 D123 -0.00312 -0.00008 -0.00114 0.00073 -0.00042 -0.00353 D124 3.14073 0.00001 0.00055 -0.00069 -0.00014 3.14060 Item Value Threshold Converged? Maximum Force 0.000712 0.000002 NO RMS Force 0.000163 0.000001 NO Maximum Displacement 0.062085 0.000006 NO RMS Displacement 0.012268 0.000004 NO Predicted change in Energy=-1.617152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980836 7.916634 6.669562 2 9 0 -1.990568 10.819907 2.822359 3 9 0 2.366171 9.378300 -0.055306 4 8 0 1.083089 8.417961 4.468742 5 7 0 1.127058 11.194530 5.091578 6 7 0 2.139827 10.916043 5.943720 7 7 0 2.711231 12.610789 4.567718 8 7 0 -0.492350 7.383108 6.489590 9 7 0 3.774686 4.263842 11.989870 10 6 0 3.061628 11.788680 5.590672 11 6 0 1.488961 12.203814 4.282075 12 6 0 -0.102212 10.427511 5.115770 13 6 0 -0.056393 9.191474 4.178991 14 6 0 -1.352747 8.340480 4.373490 15 6 0 -1.373456 7.120162 3.442281 16 6 0 -1.479009 7.878620 5.802288 17 6 0 -2.195546 7.221250 8.030715 18 6 0 -0.875024 7.010582 7.763892 19 6 0 2.988230 4.731133 11.280903 20 6 0 0.121344 6.430380 8.681477 21 6 0 -0.115055 6.371389 10.059110 22 6 0 0.818431 5.812663 10.914027 23 6 0 2.015839 5.307610 10.398457 24 6 0 2.267197 5.368201 9.025220 25 6 0 1.324508 5.926106 8.178444 26 6 0 0.068317 9.649875 2.729574 27 6 0 1.177460 9.295816 1.965621 28 6 0 1.281923 9.736278 0.658193 29 6 0 0.319357 10.527346 0.058198 30 6 0 -0.792329 10.887925 0.809059 31 6 0 -0.894211 10.447115 2.115106 32 1 0 4.018242 11.839223 6.091682 33 1 0 0.838813 12.607690 3.519562 34 1 0 0.912489 7.974633 5.322886 35 1 0 -2.208708 8.977635 4.142296 36 1 0 -2.746177 6.992248 8.930273 37 1 0 -1.029567 6.779948 10.473326 38 1 0 0.628428 5.773148 11.980132 39 1 0 3.195888 4.976476 8.627021 40 1 0 1.514106 5.967693 7.113146 41 1 0 1.952503 8.678054 2.397822 42 1 0 0.439727 10.850626 -0.968486 43 1 0 -1.580709 11.505329 0.395691 44 1 0 -0.928564 11.082480 4.840706 45 1 0 -0.241736 10.103802 6.146468 46 1 0 -0.491547 6.500430 3.612877 47 1 0 -2.264664 6.516861 3.626745 48 1 0 -1.383408 7.431211 2.396418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920426 0.000000 3 F 8.714975 5.416674 0.000000 4 O 4.648701 4.234062 4.799538 0.000000 5 N 5.487206 3.874182 5.596831 2.845908 0.000000 6 N 5.978670 5.178059 6.197112 3.087501 1.352554 7 N 7.671536 5.325453 5.651585 4.498938 2.188566 8 N 2.551391 5.244504 7.415363 2.763468 4.370796 9 N 9.342679 12.659518 13.161606 9.003819 10.130687 10 C 7.257280 5.841812 6.178241 4.066336 2.084388 11 C 6.637702 4.019091 5.250325 3.812120 1.343474 12 C 4.123741 2.996598 5.825272 2.421130 1.449141 13 C 4.047286 2.869368 4.881904 1.407372 2.499121 14 C 2.846447 2.993389 5.875513 2.438929 3.848465 15 C 3.692340 3.801742 5.596170 2.961844 5.056998 16 C 1.734674 4.218156 7.165602 2.938295 4.276910 17 C 1.718423 6.333981 9.531310 4.986904 5.955265 18 C 2.540263 6.338308 8.789272 4.083251 5.353038 19 C 8.187896 11.550263 12.267549 7.976704 9.140417 20 C 3.985007 7.619540 9.490040 4.756319 6.049460 21 C 4.699949 8.699277 10.839714 6.072579 7.034338 22 C 6.072611 9.921595 11.637677 6.956962 7.934775 23 C 6.758581 10.189896 11.223833 6.760608 7.975508 24 C 6.291700 9.291132 9.927066 5.609335 7.121767 25 C 4.977440 7.976632 8.988735 4.475435 6.109339 26 C 5.274937 2.369934 3.620697 2.360525 3.014292 27 C 6.428112 3.618460 2.346057 2.654270 3.657767 28 C 7.590703 4.070265 1.346411 4.037051 4.669623 29 C 7.836914 3.614129 2.350029 4.948302 5.141247 30 C 6.925578 2.343882 3.605859 4.796999 4.702980 31 C 5.612522 1.356900 4.059944 3.683311 3.674716 32 H 8.044112 6.916160 6.824291 4.791042 3.126465 33 H 6.820426 3.418721 5.053856 4.302840 2.133387 34 H 4.120058 4.772416 5.745295 0.977346 3.235317 35 H 2.847626 2.276793 6.221729 3.354956 4.116199 36 H 2.453644 7.247657 10.609900 6.049892 6.884526 37 H 4.423588 8.705291 11.363739 6.572779 7.287165 38 H 6.769304 10.779319 12.683401 7.976386 8.780216 39 H 7.115341 9.733401 9.769713 5.796466 7.446047 40 H 4.919313 7.364616 7.984044 3.630766 5.617506 41 H 6.570034 4.507280 2.584435 2.261026 3.777609 42 H 8.868389 4.503085 2.590912 5.991262 6.108606 43 H 7.362102 2.554703 4.506164 5.763455 5.429545 44 H 4.192745 2.295762 6.142511 3.359280 2.073903 45 H 3.544009 3.823731 6.766797 2.722496 2.043546 46 H 4.188736 4.640028 5.468479 2.624674 5.180832 47 H 3.425055 4.386157 6.571908 3.940888 5.960714 48 H 4.587719 3.468908 4.884818 3.369245 5.265824 6 7 8 9 10 6 N 0.000000 7 N 2.256556 0.000000 8 N 4.439365 6.425354 0.000000 9 N 9.136765 11.220107 7.628270 0.000000 10 C 1.317519 1.358336 5.731307 9.903604 0.000000 11 C 2.200692 1.319532 5.660205 11.299460 2.087593 12 C 2.439448 3.603128 3.362733 10.013710 3.476809 13 C 3.303300 4.416171 2.966331 9.998428 4.296554 14 C 4.614891 5.898236 2.476838 10.045835 5.732218 15 C 5.745352 6.935291 3.183014 10.378979 6.788271 16 C 4.726724 6.440163 1.300542 8.885612 5.995893 17 C 6.066507 8.069445 2.302637 7.750151 7.379235 18 C 5.258800 7.378284 1.381688 6.857351 6.561276 19 C 8.213308 10.355316 6.488767 1.157371 9.066040 20 C 5.629455 7.863077 2.467525 5.383888 6.849068 21 C 6.532596 8.779145 3.729263 4.826973 7.707483 22 C 7.245310 9.490671 4.874432 3.506526 8.311607 23 C 7.163419 9.371100 5.087037 2.591446 8.137121 24 C 6.347473 8.515959 4.254923 3.504466 7.324601 25 C 5.527948 7.723039 2.876814 4.826330 6.639573 26 C 4.028035 4.373875 4.426093 11.335767 4.660503 27 C 4.401880 4.484686 5.187776 11.513119 4.785964 28 C 5.483122 5.058668 6.533808 12.828418 5.631079 29 C 6.172889 5.513399 7.204714 13.911706 6.302323 30 C 5.912958 5.419476 6.681480 13.774856 6.207107 31 C 4.907500 4.867854 5.355907 12.551590 5.433969 32 H 2.098237 2.150827 6.353010 9.603871 1.081053 33 H 3.229682 2.145832 6.155430 12.246847 3.146615 34 H 3.247104 5.029880 1.919551 8.149284 4.386053 35 H 5.090413 6.130791 3.316352 10.936419 6.146236 36 H 6.941808 8.965667 3.345062 7.702401 8.239496 37 H 6.904323 9.103212 4.064795 5.631300 8.103430 38 H 8.072916 10.297344 5.830452 3.489561 9.106717 39 H 6.602562 8.659998 4.895262 3.485916 7.459461 40 H 5.123012 7.214086 2.533395 5.638773 6.212620 41 H 4.197270 4.555274 4.939308 10.715083 4.593522 42 H 7.118511 6.237585 8.277399 14.913975 7.125789 43 H 6.705988 6.086757 7.437260 14.681430 6.972763 44 H 3.264868 3.957065 4.073629 10.941888 4.121019 45 H 2.524418 4.182995 2.753673 9.185975 3.749659 46 H 5.643988 6.964625 3.009086 9.663182 6.671006 47 H 6.642343 7.923442 3.476688 10.558963 7.747160 48 H 6.094308 6.950442 4.189315 11.343390 6.996367 11 12 13 14 15 11 C 0.000000 12 C 2.526288 0.000000 13 C 3.387172 1.551593 0.000000 14 C 4.796771 2.543720 1.562868 0.000000 15 C 5.894252 3.918569 2.562758 1.535172 0.000000 16 C 5.461428 2.977200 2.526364 1.506891 2.481135 17 C 7.242502 4.812386 4.826338 3.916412 4.662593 18 C 6.684395 4.391490 4.275274 3.673102 4.351639 19 C 10.347578 8.944742 8.921969 8.920977 9.283090 20 C 7.386316 5.361091 5.284659 4.937630 5.491758 21 C 8.364459 6.394442 6.521666 6.142921 6.776921 22 C 9.234674 7.467542 7.585670 7.340470 7.895626 23 C 9.232841 7.655475 7.619732 7.539622 7.947393 24 C 8.356355 6.818688 6.595637 6.601290 6.891511 25 C 7.390423 5.628334 5.344637 5.241620 5.579966 26 C 3.309244 2.515498 1.525284 2.537005 2.997684 27 C 3.730877 3.583537 2.536195 3.621112 3.663492 28 C 4.389091 4.718435 3.805774 4.763735 4.652553 29 C 4.692510 5.076094 4.348180 5.118599 5.091811 30 C 4.358634 4.385888 3.843955 4.416867 4.633315 31 C 3.668958 3.103487 2.556988 3.122253 3.613818 32 H 3.131272 4.463572 5.222223 6.636333 7.639324 33 H 1.080386 2.861222 3.592599 4.872495 5.917184 34 H 4.393356 2.662541 1.930785 2.483242 3.080964 35 H 4.909228 2.736259 2.163223 1.091827 2.153572 36 H 8.167163 5.774254 5.886104 4.952136 5.658513 37 H 8.607723 6.547374 6.810373 6.304578 7.047666 38 H 10.067476 8.325647 8.544691 8.269054 8.872254 39 H 8.603869 7.274622 6.937472 7.078074 7.235732 40 H 6.848708 5.147035 4.633412 4.621113 4.810556 41 H 4.024458 3.830104 2.733464 3.865475 3.818367 42 H 5.522717 6.122981 5.430969 6.168508 6.054656 43 H 5.001474 5.062292 4.689437 5.088332 5.343628 44 H 2.722845 1.089725 2.185052 2.813678 4.225338 45 H 3.298685 1.089308 2.176617 2.736257 4.182765 46 H 6.074441 4.222823 2.784163 2.169328 1.091300 47 H 6.845480 4.710263 3.512121 2.171361 1.091902 48 H 5.880812 4.244308 2.834971 2.176356 1.091184 16 17 18 19 20 16 C 0.000000 17 C 2.431347 0.000000 18 C 2.228493 1.363581 0.000000 19 C 7.738096 6.605751 5.699999 0.000000 20 C 3.598369 2.533170 1.473549 4.226522 0.000000 21 C 4.717271 3.027390 2.500829 3.716665 1.399013 22 C 5.972963 4.402461 3.771756 2.452006 2.419046 23 C 6.320508 5.196535 4.265927 1.434079 2.792443 24 C 5.542883 4.933448 3.763232 2.452316 2.418898 25 C 4.161506 3.753665 2.487143 3.717686 1.398190 26 C 3.869513 6.255029 5.761955 10.288107 6.767061 27 C 4.877016 7.243367 6.561626 10.530418 7.377590 28 C 6.126610 8.530664 7.910297 11.866125 8.754941 29 C 6.576050 8.989774 8.554058 12.909999 9.549099 30 C 5.870246 8.219845 7.963061 12.722352 9.092826 31 C 4.531497 6.862514 6.612028 11.478573 7.764196 32 H 6.781585 7.981020 7.075034 8.860806 7.151814 33 H 5.739968 7.653206 7.230435 11.264926 8.082035 34 H 2.440964 4.190442 3.175391 7.094150 3.780313 35 H 2.120346 4.266716 4.331740 9.797993 5.702790 36 H 3.489364 1.079278 2.204993 6.597085 2.932622 37 H 4.819510 2.742372 2.723620 4.581759 2.158128 38 H 6.858576 5.066530 4.644167 2.672711 3.401501 39 H 6.185160 5.870447 4.631943 2.673276 3.401414 40 H 3.785331 4.021798 2.686825 4.590460 2.147912 41 H 4.899465 7.145493 6.290475 9.775482 6.920224 42 H 7.639224 10.054981 9.629586 13.928050 10.618932 43 H 6.511118 8.776386 8.659742 13.610760 9.864398 44 H 3.390037 5.166284 5.012807 9.856826 6.123387 45 H 2.569191 3.959402 3.547552 8.103128 4.477961 46 H 2.769116 4.789622 4.199790 8.604527 5.106001 47 H 2.684144 4.460481 4.392135 9.453458 5.590244 48 H 3.436461 5.696399 5.407880 10.263320 6.539719 21 22 23 24 25 21 C 0.000000 22 C 1.383638 0.000000 23 C 2.405720 1.398097 0.000000 24 C 2.783961 2.421582 1.397367 0.000000 25 C 2.409880 2.784312 2.406020 1.384540 0.000000 26 C 8.031450 9.070399 9.025513 7.924832 6.718233 27 C 8.702151 9.609122 9.365970 8.151786 7.069353 28 C 10.082225 10.990528 10.724946 9.489889 8.430504 29 C 10.838770 11.845941 11.706607 10.527029 9.387233 30 C 10.316068 11.422049 11.444749 10.360181 9.132825 31 C 8.962467 10.091198 10.173338 9.139996 7.882024 32 H 7.919712 8.355431 8.075884 7.317508 6.824642 33 H 9.086638 10.042455 10.099295 9.206668 8.159942 34 H 5.104709 5.995316 5.838820 4.726098 3.538423 35 H 6.795924 8.064549 8.393773 7.543519 6.171380 36 H 2.929598 4.246544 5.260262 5.270717 4.274620 37 H 1.083895 2.131890 3.383471 3.867647 3.396645 38 H 2.144991 1.083625 2.154838 3.403095 3.867913 39 H 3.867687 3.403219 2.154101 1.083733 2.145945 40 H 3.390551 3.867130 3.388320 2.140692 1.082838 41 H 8.263827 9.056618 8.681824 7.414618 6.432977 42 H 11.915503 12.911955 12.744275 11.544296 10.425932 43 H 11.040252 12.198267 12.304561 11.266743 10.006961 44 H 7.077281 8.228498 8.538572 7.770201 6.542554 45 H 5.408856 6.501342 6.795551 6.083410 4.902570 46 H 6.458507 7.449554 7.331705 6.179488 4.946949 47 H 6.783605 7.943919 8.101918 7.141478 5.826586 48 H 7.838928 8.945248 8.949704 7.843720 6.559724 26 27 28 29 30 26 C 0.000000 27 C 1.392545 0.000000 28 C 2.402275 1.383577 0.000000 29 C 2.822982 2.427194 1.382865 0.000000 30 C 2.441692 2.784334 2.377304 1.389120 0.000000 31 C 1.392703 2.374796 2.713567 2.389572 1.382192 32 H 5.630180 5.618126 6.436817 7.197617 7.207820 33 H 3.156962 3.673951 4.077840 4.071695 3.600700 34 H 3.200676 3.617590 4.999923 5.880908 5.636338 35 H 2.762704 4.037981 4.989891 5.047036 4.094608 36 H 7.309789 8.319119 9.601177 10.030360 9.216721 37 H 8.331118 9.142298 10.508078 11.150672 10.503801 38 H 10.045674 10.630196 12.013316 12.838631 12.368201 39 H 8.148757 8.191764 9.477404 10.607135 10.581665 40 H 5.904615 6.138954 7.478139 8.484701 8.322851 41 H 2.145846 1.081258 2.143787 3.400131 3.865463 42 H 3.905815 3.401568 2.144096 1.083087 2.163103 43 H 3.407199 3.867057 3.375368 2.163470 1.083330 44 H 2.739162 3.986680 4.918529 4.973717 4.038638 45 H 3.460831 4.488479 5.707694 6.128723 5.422725 46 H 3.318535 3.648729 4.727163 5.432252 5.215552 47 H 4.007929 4.725479 5.635178 5.957826 5.404936 48 H 2.672259 3.196934 3.929217 4.237067 3.849410 31 32 33 34 35 31 C 0.000000 32 H 6.471732 0.000000 33 H 3.105471 4.161143 0.000000 34 H 4.434769 5.017151 4.972184 0.000000 35 H 2.827856 7.124865 4.780426 3.484491 0.000000 36 H 7.862085 8.792504 8.582606 5.231076 5.211080 37 H 9.128322 8.383045 9.263274 5.632574 6.804568 38 H 11.021939 9.108345 10.878257 7.017561 8.930272 39 H 9.437257 7.362167 9.480367 5.012002 8.082802 40 H 7.130611 6.464438 7.580200 2.755864 5.634274 41 H 3.363523 5.282506 4.235639 3.183147 4.522014 42 H 3.383896 7.976783 4.836229 6.933699 6.053296 43 H 2.132484 7.994001 4.102177 6.554319 4.562967 44 H 2.798886 5.158341 2.682407 3.644267 2.560648 45 H 4.098227 4.600228 3.786512 2.558102 3.025547 46 H 4.240493 7.415213 6.251175 2.658707 3.060305 47 H 4.428328 8.595253 6.836758 3.885395 2.514823 48 H 3.068244 7.890714 5.744184 3.759078 2.473992 36 37 38 39 40 36 H 0.000000 37 H 2.317938 0.000000 38 H 4.709119 2.456228 0.000000 39 H 6.281992 4.951345 4.297661 0.000000 40 H 4.743593 4.291951 4.950740 2.470368 0.000000 41 H 8.221463 8.815289 10.100115 7.351911 5.456421 42 H 11.091550 12.232918 13.909820 11.583428 9.503162 43 H 9.724470 11.144134 13.112493 11.541083 9.239454 44 H 6.062860 7.088609 9.032421 8.284356 6.106690 45 H 4.868630 5.512747 7.317335 6.652809 4.596178 46 H 5.796545 6.887188 8.473148 6.407905 4.069194 47 H 5.346518 6.962065 8.871424 7.562616 5.170656 48 H 6.688878 8.110845 9.931981 8.112712 5.725819 41 42 43 44 45 41 H 0.000000 42 H 4.282591 0.000000 43 H 4.948293 2.524237 0.000000 44 H 4.477666 5.972662 4.512456 0.000000 45 H 4.571629 7.186425 6.068655 1.770468 0.000000 46 H 3.491674 6.385950 6.048601 4.763794 4.412004 47 H 4.895458 6.871055 5.982669 4.909556 4.827773 48 H 3.561309 5.132133 4.543156 4.417374 4.744369 46 47 48 46 H 0.000000 47 H 1.773247 0.000000 48 H 1.772440 1.768150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299037 0.0725147 0.0654821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6561677942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.008293 0.001793 -0.001758 Rot= 1.000000 -0.000036 -0.000075 0.000196 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1652 1460. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3105 1483. Error on total polarization charges = 0.01090 SCF Done: E(RCAM-B3LYP) = -1794.77827135 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000101640 0.000119566 0.000108491 2 9 -0.000007757 0.000037758 -0.000005057 3 9 -0.000038399 0.000016032 0.000028434 4 8 -0.000019387 0.000021341 0.000000582 5 7 0.000006378 -0.000153373 -0.000029355 6 7 -0.000003739 0.000072474 -0.000108205 7 7 -0.000041412 -0.000040877 0.000033136 8 7 0.000138061 0.000001400 0.000019382 9 7 -0.000014866 0.000040491 0.000160960 10 6 0.000158193 0.000008309 0.000079244 11 6 -0.000033744 0.000112423 -0.000024696 12 6 -0.000036273 0.000161446 0.000064440 13 6 0.000135785 -0.000099281 0.000096764 14 6 -0.000079900 -0.000053704 0.000001847 15 6 0.000009271 0.000000902 -0.000028203 16 6 -0.000181272 -0.000082311 -0.000037890 17 6 -0.000048914 -0.000126628 0.000023330 18 6 -0.000053617 0.000121462 -0.000026822 19 6 0.000036764 -0.000086906 -0.000350273 20 6 -0.000053223 0.000027738 0.000011262 21 6 -0.000033193 -0.000000561 0.000130294 22 6 -0.000121998 0.000059330 0.000031564 23 6 -0.000024783 0.000045410 0.000128905 24 6 0.000060396 -0.000010804 -0.000088214 25 6 0.000125121 -0.000057795 -0.000026832 26 6 0.000047910 0.000047351 0.000007942 27 6 -0.000020413 0.000007857 0.000012028 28 6 0.000091596 -0.000041151 -0.000096161 29 6 -0.000058818 0.000035506 0.000061232 30 6 -0.000014545 0.000014408 -0.000003326 31 6 0.000017004 -0.000048858 -0.000091048 32 1 0.000009756 -0.000005489 0.000012367 33 1 -0.000003705 -0.000036795 0.000006978 34 1 -0.000043903 0.000012385 -0.000063107 35 1 0.000018364 -0.000085452 0.000011909 36 1 -0.000016766 -0.000021954 0.000003976 37 1 0.000010503 -0.000013914 0.000012302 38 1 -0.000033893 0.000012276 0.000007401 39 1 0.000015832 -0.000005665 -0.000033643 40 1 0.000020317 -0.000012627 0.000006245 41 1 -0.000009958 -0.000005867 0.000007735 42 1 0.000004552 -0.000000126 -0.000009980 43 1 0.000005294 0.000000259 -0.000002370 44 1 0.000004715 -0.000056179 0.000027573 45 1 -0.000047798 0.000026801 -0.000037961 46 1 -0.000000987 0.000006878 0.000008218 47 1 0.000029035 0.000032194 -0.000005486 48 1 -0.000003224 0.000004323 -0.000035913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350273 RMS 0.000066556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313610 RMS 0.000043501 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.50D-05 DEPred=-1.62D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 3.4073D-01 1.0791D-01 Trust test= 9.25D-01 RLast= 3.60D-02 DXMaxT set to 2.03D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00302 0.00504 0.00738 0.00813 Eigenvalues --- 0.01081 0.01116 0.01282 0.01489 0.01597 Eigenvalues --- 0.01657 0.01792 0.01811 0.01993 0.02069 Eigenvalues --- 0.02126 0.02135 0.02177 0.02183 0.02211 Eigenvalues --- 0.02213 0.02214 0.02228 0.02238 0.02242 Eigenvalues --- 0.02245 0.02261 0.02263 0.02274 0.02283 Eigenvalues --- 0.02297 0.02302 0.02387 0.02458 0.02501 Eigenvalues --- 0.02559 0.02872 0.03520 0.04431 0.04736 Eigenvalues --- 0.05105 0.05400 0.05488 0.05583 0.05613 Eigenvalues --- 0.05880 0.06870 0.08029 0.09572 0.12717 Eigenvalues --- 0.15673 0.15921 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16064 0.16353 0.17577 Eigenvalues --- 0.18513 0.18985 0.20787 0.21899 0.22017 Eigenvalues --- 0.22368 0.22870 0.23035 0.23549 0.23663 Eigenvalues --- 0.23789 0.24108 0.24556 0.24898 0.24992 Eigenvalues --- 0.24999 0.24999 0.25156 0.25187 0.25317 Eigenvalues --- 0.26425 0.27755 0.28971 0.29510 0.29967 Eigenvalues --- 0.30610 0.32034 0.33024 0.34565 0.34644 Eigenvalues --- 0.34703 0.34713 0.34933 0.35002 0.35311 Eigenvalues --- 0.35465 0.35531 0.35537 0.35577 0.35619 Eigenvalues --- 0.35649 0.35831 0.35920 0.36038 0.36132 Eigenvalues --- 0.38186 0.39987 0.40368 0.42174 0.42795 Eigenvalues --- 0.43400 0.43434 0.43941 0.46064 0.46728 Eigenvalues --- 0.46949 0.47085 0.47205 0.47299 0.47440 Eigenvalues --- 0.48209 0.48549 0.48623 0.50437 0.52215 Eigenvalues --- 0.52529 0.53306 0.54075 0.55956 0.60076 Eigenvalues --- 0.64010 0.65026 1.29883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.95892875D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20107 -0.19769 0.17210 -0.07296 -0.03893 RFO-DIIS coefs: -0.04201 -0.02159 Iteration 1 RMS(Cart)= 0.00497874 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27806 0.00002 -0.00027 0.00005 -0.00022 3.27784 R2 3.24735 -0.00003 0.00004 0.00002 0.00007 3.24741 R3 2.56417 0.00001 0.00000 0.00015 0.00016 2.56433 R4 2.54435 -0.00005 0.00007 -0.00033 -0.00026 2.54408 R5 2.65955 -0.00008 0.00006 -0.00053 -0.00047 2.65908 R6 1.84692 -0.00005 0.00018 -0.00025 -0.00006 1.84685 R7 2.55596 0.00002 -0.00010 0.00013 0.00003 2.55599 R8 2.53880 0.00003 -0.00000 0.00009 0.00009 2.53888 R9 2.73848 0.00005 -0.00004 -0.00025 -0.00028 2.73820 R10 2.48975 0.00002 0.00003 0.00005 0.00008 2.48983 R11 2.56688 0.00002 -0.00006 -0.00004 -0.00010 2.56678 R12 2.49356 0.00005 -0.00006 0.00002 -0.00004 2.49352 R13 2.45767 0.00006 0.00008 0.00003 0.00011 2.45778 R14 2.61101 0.00002 -0.00005 0.00000 -0.00004 2.61097 R15 2.18711 0.00007 -0.00003 -0.00002 -0.00005 2.18706 R16 2.04289 0.00001 -0.00002 0.00007 0.00004 2.04294 R17 2.04163 -0.00002 0.00002 0.00002 0.00004 2.04167 R18 2.93209 0.00008 -0.00015 0.00012 -0.00004 2.93205 R19 2.05928 -0.00004 0.00009 -0.00006 0.00003 2.05931 R20 2.05849 -0.00004 0.00005 -0.00000 0.00005 2.05854 R21 2.95339 0.00013 0.00008 0.00011 0.00020 2.95359 R22 2.88237 0.00011 -0.00014 0.00038 0.00024 2.88261 R23 2.90106 0.00000 0.00004 -0.00003 0.00001 2.90107 R24 2.84761 0.00008 0.00003 0.00017 0.00020 2.84781 R25 2.06325 -0.00007 0.00000 -0.00002 -0.00002 2.06323 R26 2.06226 -0.00000 0.00001 -0.00002 -0.00001 2.06225 R27 2.06340 -0.00004 0.00004 -0.00007 -0.00003 2.06336 R28 2.06204 0.00004 -0.00003 0.00010 0.00007 2.06210 R29 2.57680 -0.00001 -0.00000 -0.00000 -0.00001 2.57679 R30 2.03954 0.00002 -0.00002 0.00003 0.00002 2.03956 R31 2.78460 -0.00001 -0.00000 -0.00006 -0.00007 2.78454 R32 2.71002 -0.00008 0.00008 -0.00008 0.00001 2.71002 R33 2.64375 0.00009 -0.00007 0.00009 0.00002 2.64377 R34 2.64220 0.00014 -0.00011 0.00017 0.00006 2.64225 R35 2.61470 -0.00008 0.00004 -0.00016 -0.00012 2.61458 R36 2.04826 -0.00001 0.00001 0.00002 0.00003 2.04830 R37 2.64202 0.00015 -0.00010 0.00021 0.00011 2.64213 R38 2.04775 0.00001 -0.00001 0.00005 0.00005 2.04780 R39 2.64064 0.00006 -0.00005 0.00006 0.00000 2.64064 R40 2.61640 -0.00009 0.00006 -0.00016 -0.00010 2.61630 R41 2.04796 0.00003 -0.00002 0.00008 0.00006 2.04802 R42 2.04627 -0.00000 0.00001 0.00001 0.00002 2.04628 R43 2.63153 0.00001 -0.00006 0.00001 -0.00005 2.63148 R44 2.63183 0.00005 0.00003 0.00007 0.00009 2.63192 R45 2.61458 0.00005 -0.00003 0.00015 0.00013 2.61471 R46 2.04328 -0.00000 0.00001 -0.00003 -0.00002 2.04326 R47 2.61324 0.00003 -0.00006 0.00005 -0.00001 2.61323 R48 2.62506 -0.00004 0.00006 -0.00004 0.00002 2.62508 R49 2.04674 0.00001 -0.00002 0.00002 -0.00000 2.04673 R50 2.61196 -0.00002 -0.00001 -0.00009 -0.00010 2.61186 R51 2.04720 -0.00000 0.00001 0.00001 0.00002 2.04722 A1 1.56231 0.00006 0.00004 0.00022 0.00026 1.56256 A2 1.86284 -0.00008 0.00025 -0.00059 -0.00034 1.86250 A3 1.90985 -0.00006 0.00018 -0.00052 -0.00033 1.90951 A4 2.11259 0.00006 0.00021 0.00053 0.00074 2.11333 A5 2.26036 -0.00000 -0.00037 0.00002 -0.00035 2.26000 A6 1.79127 0.00011 -0.00034 0.00093 0.00060 1.79186 A7 1.78780 0.00007 -0.00024 0.00076 0.00052 1.78832 A8 1.96060 -0.00004 0.00013 -0.00007 0.00006 1.96066 A9 2.00665 -0.00011 0.00036 -0.00105 -0.00069 2.00596 A10 2.12456 0.00005 -0.00020 0.00050 0.00030 2.12486 A11 2.15195 0.00006 -0.00015 0.00054 0.00039 2.15234 A12 1.92921 -0.00001 0.00004 -0.00014 -0.00010 1.92911 A13 2.14599 -0.00002 0.00014 -0.00015 -0.00001 2.14597 A14 2.20794 0.00004 -0.00017 0.00029 0.00012 2.20806 A15 1.96765 -0.00006 0.00026 -0.00039 -0.00013 1.96752 A16 1.89749 0.00004 -0.00036 0.00022 -0.00014 1.89735 A17 1.85640 0.00004 0.00006 0.00051 0.00056 1.85696 A18 1.92709 0.00001 -0.00007 -0.00030 -0.00037 1.92672 A19 1.91593 0.00000 -0.00003 0.00018 0.00015 1.91608 A20 1.89686 -0.00003 0.00014 -0.00019 -0.00005 1.89681 A21 1.91500 0.00001 0.00005 0.00022 0.00027 1.91527 A22 1.92484 -0.00004 0.00046 -0.00047 -0.00001 1.92483 A23 1.86985 -0.00000 -0.00029 0.00010 -0.00020 1.86966 A24 1.91148 0.00004 -0.00004 0.00026 0.00022 1.91170 A25 1.91423 -0.00003 -0.00016 -0.00008 -0.00024 1.91399 A26 1.92807 0.00002 -0.00001 -0.00004 -0.00005 1.92802 A27 1.94823 -0.00009 0.00019 -0.00054 -0.00035 1.94788 A28 1.93306 -0.00001 0.00050 -0.00011 0.00038 1.93345 A29 1.88197 0.00005 -0.00028 0.00019 -0.00009 1.88188 A30 1.90750 0.00009 -0.00023 0.00022 -0.00001 1.90749 A31 1.90166 -0.00001 -0.00005 -0.00003 -0.00008 1.90158 A32 1.89015 -0.00003 -0.00015 0.00030 0.00015 1.89030 A33 1.92377 -0.00001 -0.00001 -0.00032 -0.00034 1.92344 A34 1.92596 -0.00001 0.00004 0.00007 0.00011 1.92606 A35 1.93362 0.00002 0.00004 0.00014 0.00018 1.93381 A36 1.89591 0.00001 -0.00005 0.00009 0.00004 1.89595 A37 1.89556 0.00000 -0.00004 -0.00006 -0.00011 1.89545 A38 1.88807 -0.00000 0.00002 0.00009 0.00012 1.88819 A39 1.98335 -0.00004 -0.00005 -0.00013 -0.00019 1.98316 A40 2.14109 0.00009 0.00021 0.00054 0.00075 2.14184 A41 2.15831 -0.00005 -0.00016 -0.00034 -0.00051 2.15780 A42 1.92845 -0.00006 0.00004 -0.00033 -0.00029 1.92816 A43 2.10937 0.00003 -0.00008 0.00022 0.00014 2.10951 A44 2.24514 0.00004 0.00003 0.00013 0.00017 2.24531 A45 1.99000 0.00008 -0.00015 0.00030 0.00015 1.99015 A46 2.08656 -0.00005 0.00007 -0.00021 -0.00014 2.08642 A47 2.20657 -0.00003 0.00008 -0.00010 -0.00002 2.20655 A48 2.11243 -0.00001 0.00000 -0.00001 -0.00001 2.11242 A49 2.09420 -0.00004 0.00006 -0.00015 -0.00009 2.09411 A50 2.07656 0.00005 -0.00006 0.00016 0.00010 2.07665 A51 2.10768 -0.00004 0.00005 -0.00013 -0.00008 2.10760 A52 2.09785 0.00004 -0.00006 0.00010 0.00004 2.09789 A53 2.07752 0.00000 0.00001 0.00003 0.00004 2.07756 A54 2.08960 -0.00003 0.00005 -0.00001 0.00003 2.08963 A55 2.09939 -0.00002 0.00005 -0.00004 0.00000 2.09939 A56 2.09417 0.00005 -0.00009 0.00006 -0.00004 2.09413 A57 2.09327 0.00003 0.00003 0.00012 0.00015 2.09342 A58 2.09460 -0.00011 0.00009 -0.00022 -0.00013 2.09446 A59 2.09531 0.00008 -0.00012 0.00010 -0.00002 2.09529 A60 2.08982 -0.00006 0.00009 -0.00007 0.00003 2.08984 A61 2.09389 0.00005 -0.00010 0.00006 -0.00004 2.09385 A62 2.09948 0.00000 0.00001 0.00001 0.00001 2.09949 A63 2.10737 -0.00000 -0.00001 -0.00006 -0.00006 2.10731 A64 2.08377 0.00003 -0.00001 0.00008 0.00007 2.08383 A65 2.09203 -0.00002 0.00002 -0.00002 -0.00000 2.09202 A66 2.10601 -0.00002 -0.00015 0.00010 -0.00005 2.10596 A67 2.13506 0.00006 0.00007 0.00001 0.00008 2.13513 A68 2.04201 -0.00004 0.00007 -0.00009 -0.00002 2.04199 A69 2.09163 0.00002 -0.00005 0.00008 0.00003 2.09166 A70 2.09081 -0.00002 0.00001 -0.00023 -0.00022 2.09059 A71 2.10074 0.00000 0.00004 0.00015 0.00019 2.10094 A72 2.06794 0.00001 -0.00004 0.00015 0.00011 2.06805 A73 2.07454 0.00002 -0.00003 0.00000 -0.00003 2.07451 A74 2.14071 -0.00003 0.00007 -0.00015 -0.00008 2.14062 A75 2.06124 0.00002 -0.00005 0.00012 0.00007 2.06131 A76 2.09980 -0.00002 0.00006 -0.00019 -0.00013 2.09967 A77 2.12215 -0.00001 -0.00001 0.00007 0.00006 2.12221 A78 2.07940 -0.00001 0.00003 -0.00006 -0.00003 2.07937 A79 2.12243 -0.00000 -0.00001 0.00009 0.00008 2.12251 A80 2.08136 0.00001 -0.00002 -0.00003 -0.00005 2.08131 A81 2.07798 0.00002 0.00003 -0.00000 0.00003 2.07801 A82 2.05381 -0.00005 0.00003 -0.00010 -0.00007 2.05374 A83 2.15139 0.00004 -0.00007 0.00010 0.00003 2.15142 A84 3.14496 -0.00031 0.00246 -0.01387 -0.01141 3.13355 A85 3.14318 -0.00009 -0.00038 -0.00297 -0.00336 3.13982 D1 0.00198 -0.00008 0.00012 -0.00206 -0.00195 0.00004 D2 3.11299 -0.00003 -0.00047 0.00018 -0.00029 3.11270 D3 0.00523 0.00008 -0.00004 0.00209 0.00205 0.00728 D4 -3.11549 0.00003 -0.00003 0.00106 0.00103 -3.11446 D5 1.26825 0.00004 0.00215 -0.00045 0.00170 1.26995 D6 -0.83881 0.00001 0.00188 -0.00062 0.00126 -0.83755 D7 -2.93796 0.00002 0.00181 -0.00037 0.00144 -2.93652 D8 0.00140 0.00000 -0.00009 -0.00027 -0.00036 0.00104 D9 3.11569 0.00001 0.00067 0.00083 0.00151 3.11720 D10 -0.00201 -0.00000 0.00006 0.00025 0.00031 -0.00170 D11 -3.13387 -0.00000 -0.00007 -0.00061 -0.00069 -3.13456 D12 -3.11328 -0.00002 -0.00081 -0.00098 -0.00179 -3.11506 D13 0.03804 -0.00002 -0.00094 -0.00184 -0.00278 0.03526 D14 -1.56438 0.00002 0.00070 0.00049 0.00119 -1.56319 D15 2.57601 0.00001 0.00087 0.00098 0.00184 2.57786 D16 0.53623 0.00001 0.00085 0.00082 0.00167 0.53791 D17 1.54384 0.00003 0.00165 0.00183 0.00348 1.54731 D18 -0.59896 0.00003 0.00182 0.00232 0.00413 -0.59483 D19 -2.63874 0.00002 0.00180 0.00216 0.00396 -2.63478 D20 -0.00039 0.00000 0.00010 0.00020 0.00031 -0.00009 D21 3.13416 -0.00000 0.00008 -0.00005 0.00003 3.13419 D22 -0.00076 -0.00000 -0.00007 -0.00006 -0.00013 -0.00089 D23 -3.13519 0.00000 -0.00004 0.00020 0.00015 -3.13504 D24 0.00163 0.00000 0.00001 -0.00012 -0.00011 0.00152 D25 3.13307 0.00000 0.00014 0.00078 0.00093 3.13400 D26 -0.00862 0.00005 -0.00016 0.00144 0.00128 -0.00734 D27 -3.11928 0.00001 0.00043 -0.00085 -0.00042 -3.11970 D28 0.01293 0.00001 0.00013 0.00023 0.00036 0.01329 D29 -3.14009 -0.00001 0.00011 -0.00049 -0.00038 -3.14047 D30 0.92444 0.00000 0.00041 0.00223 0.00264 0.92708 D31 3.03955 -0.00001 0.00098 0.00196 0.00294 3.04249 D32 -1.12500 0.00001 0.00083 0.00203 0.00286 -1.12214 D33 3.05060 0.00002 0.00007 0.00202 0.00210 3.05270 D34 -1.11747 0.00000 0.00065 0.00175 0.00240 -1.11508 D35 1.00115 0.00003 0.00050 0.00182 0.00232 1.00347 D36 -1.14165 -0.00001 0.00019 0.00172 0.00191 -1.13974 D37 0.97346 -0.00003 0.00076 0.00144 0.00221 0.97567 D38 3.09209 0.00000 0.00061 0.00152 0.00213 3.09422 D39 -1.05661 -0.00001 0.00161 -0.00009 0.00152 -1.05509 D40 1.07315 0.00004 0.00180 -0.00027 0.00153 1.07468 D41 3.13842 0.00002 0.00174 0.00014 0.00188 3.14030 D42 3.11742 -0.00003 0.00129 -0.00024 0.00105 3.11847 D43 -1.03601 0.00002 0.00148 -0.00042 0.00106 -1.03494 D44 1.02926 0.00001 0.00142 -0.00001 0.00141 1.03067 D45 1.00716 -0.00003 0.00153 -0.00029 0.00124 1.00840 D46 3.13692 0.00002 0.00172 -0.00047 0.00125 3.13817 D47 -1.08100 0.00000 0.00166 -0.00006 0.00160 -1.07940 D48 -0.01054 -0.00000 0.00385 -0.00098 0.00287 -0.00767 D49 -3.13579 -0.00001 0.00464 -0.00180 0.00284 -3.13295 D50 2.06693 -0.00000 0.00365 -0.00070 0.00295 2.06987 D51 -1.05833 -0.00001 0.00444 -0.00152 0.00292 -1.05541 D52 -2.10764 0.00004 0.00348 -0.00045 0.00303 -2.10461 D53 1.05030 0.00003 0.00427 -0.00127 0.00300 1.05330 D54 1.00308 0.00000 -0.00001 -0.00030 -0.00031 1.00277 D55 3.09712 -0.00000 -0.00005 -0.00035 -0.00040 3.09672 D56 -1.09546 -0.00000 0.00003 -0.00010 -0.00007 -1.09553 D57 -1.14133 0.00001 -0.00061 0.00006 -0.00055 -1.14188 D58 0.95271 0.00000 -0.00065 0.00000 -0.00065 0.95206 D59 3.04332 0.00000 -0.00057 0.00025 -0.00032 3.04300 D60 3.07957 0.00001 -0.00027 -0.00041 -0.00068 3.07889 D61 -1.10958 0.00000 -0.00031 -0.00047 -0.00078 -1.11035 D62 0.98103 0.00000 -0.00023 -0.00021 -0.00044 0.98059 D63 2.39378 -0.00000 -0.00110 -0.00388 -0.00498 2.38880 D64 -0.78148 0.00005 -0.00175 -0.00140 -0.00315 -0.78463 D65 -1.73599 -0.00005 -0.00069 -0.00448 -0.00517 -1.74116 D66 1.37194 -0.00001 -0.00134 -0.00200 -0.00334 1.36860 D67 0.33348 -0.00004 -0.00096 -0.00422 -0.00518 0.32830 D68 -2.84178 0.00001 -0.00161 -0.00174 -0.00335 -2.84513 D69 -0.01118 -0.00007 -0.00004 -0.00177 -0.00181 -0.01299 D70 -3.14041 -0.00005 -0.00002 -0.00099 -0.00101 -3.14142 D71 3.10748 -0.00002 -0.00005 -0.00064 -0.00069 3.10679 D72 -0.02176 0.00001 -0.00003 0.00014 0.00011 -0.02165 D73 2.84150 0.00002 0.00004 0.00084 0.00088 2.84238 D74 -0.30175 0.00002 0.00005 0.00078 0.00083 -0.30092 D75 -0.31306 -0.00001 0.00001 0.00003 0.00004 -0.31302 D76 2.82686 -0.00001 0.00002 -0.00003 -0.00001 2.82686 D77 3.12969 -0.00000 0.00006 -0.00016 -0.00010 3.12959 D78 -0.02968 0.00000 -0.00000 -0.00014 -0.00014 -0.02983 D79 -0.01026 -0.00000 0.00005 -0.00010 -0.00005 -0.01031 D80 3.11356 0.00000 -0.00001 -0.00009 -0.00010 3.11346 D81 -3.13285 0.00000 -0.00005 0.00012 0.00007 -3.13278 D82 0.00084 -0.00000 -0.00002 0.00016 0.00014 0.00097 D83 0.00711 -0.00000 -0.00004 0.00006 0.00003 0.00714 D84 3.14080 -0.00000 -0.00002 0.00011 0.00009 3.14089 D85 0.00655 -0.00000 -0.00003 0.00002 -0.00002 0.00653 D86 3.13899 0.00000 -0.00004 0.00011 0.00006 3.13905 D87 -3.11747 -0.00000 0.00003 0.00000 0.00003 -3.11744 D88 0.01497 -0.00000 0.00002 0.00009 0.00011 0.01508 D89 3.13837 0.00001 -0.00001 0.00030 0.00028 3.13865 D90 0.00041 0.00000 0.00000 0.00011 0.00011 0.00052 D91 0.00590 0.00000 -0.00001 0.00021 0.00020 0.00610 D92 -3.13207 -0.00000 0.00001 0.00002 0.00003 -3.13204 D93 -3.14146 -0.00001 0.00003 -0.00034 -0.00031 3.14141 D94 0.00344 -0.00000 -0.00000 -0.00025 -0.00025 0.00319 D95 -0.00350 -0.00000 0.00001 -0.00015 -0.00014 -0.00364 D96 3.14140 0.00000 -0.00002 -0.00005 -0.00007 3.14132 D97 -0.00032 0.00000 0.00001 0.00006 0.00007 -0.00025 D98 -3.13397 0.00000 -0.00001 0.00002 0.00000 -3.13397 D99 3.13796 -0.00000 0.00004 -0.00003 0.00001 3.13796 D100 0.00431 -0.00000 0.00002 -0.00007 -0.00006 0.00425 D101 -3.12615 -0.00001 0.00019 -0.00043 -0.00025 -3.12640 D102 0.01533 -0.00000 0.00037 -0.00064 -0.00027 0.01506 D103 -0.00006 0.00000 -0.00056 0.00034 -0.00022 -0.00028 D104 3.14143 0.00001 -0.00038 0.00013 -0.00025 3.14119 D105 -0.01270 0.00002 0.00035 0.00022 0.00057 -0.01213 D106 3.12632 -0.00000 -0.00017 0.00030 0.00013 3.12645 D107 -3.13852 0.00001 0.00112 -0.00057 0.00055 -3.13797 D108 0.00050 -0.00001 0.00059 -0.00049 0.00010 0.00061 D109 3.14097 -0.00000 0.00021 -0.00013 0.00008 3.14104 D110 -0.00039 0.00000 0.00017 0.00009 0.00026 -0.00013 D111 -0.00052 -0.00001 0.00003 0.00008 0.00010 -0.00042 D112 3.14131 0.00000 -0.00001 0.00030 0.00029 3.14159 D113 -3.14096 -0.00000 0.00019 -0.00017 0.00002 -3.14094 D114 0.00046 0.00000 -0.00006 0.00013 0.00006 0.00052 D115 0.00040 -0.00001 0.00023 -0.00040 -0.00016 0.00024 D116 -3.14137 -0.00000 -0.00002 -0.00010 -0.00012 -3.14149 D117 0.00004 0.00000 -0.00022 0.00025 0.00003 0.00007 D118 -3.14105 0.00000 -0.00038 0.00036 -0.00002 -3.14107 D119 -3.14138 -0.00000 0.00004 -0.00005 -0.00001 -3.14139 D120 0.00072 -0.00000 -0.00013 0.00006 -0.00007 0.00066 D121 3.13856 -0.00001 -0.00072 0.00027 -0.00045 3.13811 D122 -0.00050 0.00001 -0.00020 0.00019 -0.00001 -0.00051 D123 -0.00353 -0.00001 -0.00056 0.00017 -0.00039 -0.00392 D124 3.14060 0.00001 -0.00004 0.00009 0.00005 3.14065 Item Value Threshold Converged? Maximum Force 0.000314 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.022206 0.000006 NO RMS Displacement 0.004978 0.000004 NO Predicted change in Energy=-3.454638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978450 7.922395 6.672328 2 9 0 -1.986635 10.824882 2.825024 3 9 0 2.363909 9.373733 -0.057166 4 8 0 1.085062 8.418825 4.468964 5 7 0 1.125910 11.197458 5.088534 6 7 0 2.142457 10.921523 5.937025 7 7 0 2.703398 12.620265 4.562469 8 7 0 -0.491914 7.381479 6.490445 9 7 0 3.765256 4.259474 11.998882 10 6 0 3.060377 11.797842 5.582822 11 6 0 1.481690 12.209598 4.279808 12 6 0 -0.101401 10.427698 5.116019 13 6 0 -0.054816 9.191443 4.179598 14 6 0 -1.350608 8.339411 4.374131 15 6 0 -1.369097 7.118237 3.443988 16 6 0 -1.477926 7.878649 5.803301 17 6 0 -2.194526 7.224079 8.032811 18 6 0 -0.874573 7.010796 7.765263 19 6 0 2.985936 4.723322 11.279890 20 6 0 0.121120 6.428715 8.682336 21 6 0 -0.114684 6.370264 10.060103 22 6 0 0.818122 5.809669 10.914434 23 6 0 2.014250 5.302121 10.398182 24 6 0 2.264992 5.362283 9.024812 25 6 0 1.323001 5.922039 8.178571 26 6 0 0.069487 9.649907 2.730033 27 6 0 1.177161 9.293635 1.965026 28 6 0 1.281265 9.733863 0.657421 29 6 0 0.319798 10.527074 0.058503 30 6 0 -0.790399 10.889988 0.810461 31 6 0 -0.891938 10.449297 2.116520 32 1 0 4.018347 11.850974 6.081016 33 1 0 0.828019 12.612025 3.519518 34 1 0 0.914143 7.974442 5.322456 35 1 0 -2.206909 8.975497 4.141315 36 1 0 -2.745233 6.996376 8.932662 37 1 0 -1.028126 6.780745 10.474828 38 1 0 0.628640 5.770491 11.980669 39 1 0 3.192715 4.968684 8.626121 40 1 0 1.512140 5.963286 7.113169 41 1 0 1.951276 8.674362 2.396698 42 1 0 0.439929 10.850133 -0.968276 43 1 0 -1.577869 11.509162 0.397981 44 1 0 -0.929750 11.080612 4.842016 45 1 0 -0.238466 10.104228 6.147149 46 1 0 -0.486351 6.500080 3.615937 47 1 0 -2.259509 6.513781 3.628414 48 1 0 -1.378579 7.428164 2.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920353 0.000000 3 F 8.713970 5.416650 0.000000 4 O 4.649020 4.234026 4.799286 0.000000 5 N 5.484543 3.866552 5.597933 2.847163 0.000000 6 N 5.979893 5.171392 6.194759 3.088168 1.352570 7 N 7.668435 5.313994 5.656523 4.503316 2.188514 8 N 2.551183 5.246573 7.415929 2.765742 4.375432 9 N 9.341667 12.662879 13.170715 9.010179 10.141730 10 C 7.257654 5.833047 6.178256 4.069435 2.084933 11 C 6.633031 4.007882 5.256405 3.816156 1.343519 12 C 4.120200 2.993413 5.826701 2.421145 1.448992 13 C 4.046211 2.869655 4.881970 1.407122 2.498875 14 C 2.847013 2.996970 5.873998 2.438809 3.848630 15 C 3.695791 3.808371 5.592913 2.960575 5.056643 16 C 1.734559 4.220095 7.165197 2.939584 4.278475 17 C 1.718457 6.334828 9.531425 4.988399 5.956660 18 C 2.540043 6.339550 8.789860 4.085132 5.356767 19 C 8.187650 11.551635 12.269560 7.978646 9.149155 20 C 3.984789 7.620828 9.491160 4.758385 6.055239 21 C 4.699711 8.700240 10.840820 6.074276 7.039700 22 C 6.072317 9.922579 11.639073 6.958666 7.941292 23 C 6.758319 10.191206 11.225622 6.762608 7.983515 24 C 6.291426 9.292669 9.928940 5.611634 7.130292 25 C 4.977216 7.978222 8.990275 4.477917 6.116962 26 C 5.274079 2.370070 3.620652 2.360262 3.012221 27 C 6.427137 3.618552 2.346071 2.653955 3.658343 28 C 7.589841 4.070381 1.346271 4.036790 4.669155 29 C 7.836165 3.614134 2.349886 4.947980 5.138136 30 C 6.925002 2.343861 3.605754 4.796732 4.697732 31 C 5.611965 1.356983 4.059839 3.683115 3.669376 32 H 8.046026 6.907544 6.822842 4.794008 3.127026 33 H 6.813373 3.405655 5.063415 4.307023 2.133436 34 H 4.120333 4.772493 5.744578 0.977312 3.238425 35 H 2.847863 2.280651 6.219181 3.354745 4.116068 36 H 2.453775 7.248184 10.610003 6.051374 6.885649 37 H 4.423362 8.705934 11.364523 6.574137 7.291048 38 H 6.769067 10.780184 12.684794 7.977951 8.786397 39 H 7.115124 9.735166 9.771942 5.798934 7.455457 40 H 4.919131 7.366459 7.985635 3.633715 5.625378 41 H 6.568764 4.507255 2.584731 2.260511 3.780639 42 H 8.867682 4.503107 2.590671 5.990912 6.105420 43 H 7.361654 2.554578 4.506088 5.763183 5.422994 44 H 4.185875 2.291432 6.145210 3.359128 2.073682 45 H 3.541711 3.822558 6.767533 2.721877 2.043854 46 H 4.192263 4.645461 5.465669 2.622704 5.180086 47 H 3.430231 4.393801 6.568014 3.939781 5.960691 48 H 4.590846 3.477066 4.880376 3.367619 5.265013 6 7 8 9 10 6 N 0.000000 7 N 2.256055 0.000000 8 N 4.447257 6.432106 0.000000 9 N 9.152185 11.239689 7.629764 0.000000 10 C 1.317563 1.358284 5.739932 9.924196 0.000000 11 C 2.200481 1.319513 5.665047 11.313852 2.087975 12 C 2.439838 3.602869 3.364669 10.018574 3.477361 13 C 3.302989 4.417144 2.967665 10.002923 4.297300 14 C 4.616432 5.898827 2.476645 10.047626 5.733976 15 C 5.745540 6.936031 3.181139 10.378840 6.789224 16 C 4.731188 6.442520 1.300602 8.886767 6.000407 17 C 6.072300 8.071664 2.302728 7.748394 7.384833 18 C 5.266755 7.384167 1.381664 6.857209 6.569832 19 C 8.226504 10.371369 6.488454 1.157343 9.083555 20 C 5.639845 7.872532 2.467378 5.383755 6.861030 21 C 6.542814 8.787951 3.729251 4.823716 7.719175 22 C 7.256687 9.501892 4.874265 3.502104 8.325383 23 C 7.176074 9.385399 5.086747 2.591405 8.153310 24 C 6.360393 8.531296 4.254492 3.508857 7.341414 25 C 5.539934 7.736144 2.876396 4.829442 6.654430 26 C 4.024800 4.372452 4.427373 11.341387 4.658053 27 C 4.399840 4.488048 5.188599 11.520386 4.786022 28 C 5.479636 5.059959 6.534680 12.836195 5.628928 29 C 6.167228 5.508966 7.205797 13.918572 6.296327 30 C 5.906293 5.410918 6.682884 13.780365 6.199041 31 C 4.901715 4.860268 5.357494 12.556451 5.427211 32 H 2.098470 2.151020 6.362898 9.628918 1.081076 33 H 3.229533 2.145894 6.158510 12.259368 3.146989 34 H 3.251420 5.036138 1.921666 8.155029 4.392323 35 H 5.092011 6.129668 3.316702 10.938418 6.147185 36 H 6.947671 8.967402 3.345172 7.699273 8.245036 37 H 6.913052 9.109350 4.064937 5.626372 8.112881 38 H 8.083959 10.307944 5.830393 3.481647 9.120019 39 H 6.615933 8.677522 4.894812 3.493752 7.477739 40 H 5.134659 7.227762 2.532842 5.643554 6.227443 41 H 4.197643 4.563596 4.939583 10.723045 4.597567 42 H 7.112445 6.232640 8.278430 14.921185 7.119114 43 H 6.698295 6.075093 7.438762 14.686316 6.962703 44 H 3.265395 3.955811 4.073402 10.944942 4.121204 45 H 2.526048 4.182849 2.755984 9.188782 3.750888 46 H 5.643336 6.966139 3.006608 9.662829 6.671896 47 H 6.643431 7.924144 3.473976 10.556725 7.748690 48 H 6.093252 6.950285 4.187899 11.343781 6.995935 11 12 13 14 15 11 C 0.000000 12 C 2.525983 0.000000 13 C 3.388237 1.551573 0.000000 14 C 4.796786 2.543985 1.562972 0.000000 15 C 5.894704 3.918580 2.562546 1.535178 0.000000 16 C 5.462369 2.977386 2.526871 1.506996 2.481215 17 C 7.242581 4.811654 4.826606 3.916899 4.663671 18 C 6.687893 4.392210 4.276005 3.673092 4.350806 19 C 10.358969 8.947897 8.923252 8.920271 9.279186 20 C 7.392699 5.362834 5.285666 4.937344 5.489670 21 C 8.370068 6.395851 6.522497 6.142908 6.775396 22 C 9.242168 7.469493 7.586595 7.340201 7.893278 23 C 9.242908 7.658248 7.620934 7.539004 7.943936 24 C 8.367458 6.821796 6.596975 6.600355 6.887349 25 C 7.399927 5.631084 5.345949 5.240767 5.576249 26 C 3.308797 2.515371 1.525412 2.537150 2.998101 27 C 3.735477 3.584630 2.536245 3.619937 3.661026 28 C 4.392166 4.719350 3.805925 4.762897 4.650900 29 C 4.690447 5.075998 4.348295 5.118669 5.092548 30 C 4.352025 4.384776 3.844115 4.418033 4.636427 31 C 3.662319 3.102001 2.557198 3.123909 3.617432 32 H 3.131707 4.464219 5.222945 6.638540 7.640502 33 H 1.080405 2.860756 3.593812 4.871552 5.917325 34 H 4.398382 2.663158 1.930310 2.482262 3.078135 35 H 4.907581 2.737170 2.163239 1.091815 2.153510 36 H 8.166615 5.773264 5.886279 4.952668 5.659871 37 H 8.611033 6.547970 6.810926 6.304914 7.047189 38 H 10.074375 8.327422 8.545568 8.268990 8.870304 39 H 8.616778 7.278245 6.939000 7.076935 7.230851 40 H 6.858955 5.150057 4.634888 4.619916 4.806071 41 H 4.032928 3.831759 2.733223 3.863272 3.813557 42 H 5.520489 6.122919 5.431080 6.168554 6.055385 43 H 4.992003 5.060573 4.689578 5.090063 5.348081 44 H 2.721346 1.089742 2.184781 2.812512 4.224681 45 H 3.298254 1.089334 2.176731 2.737706 4.183485 46 H 6.075566 4.221920 2.783410 2.169086 1.091295 47 H 6.845671 4.710535 3.512029 2.171432 1.091885 48 H 5.880934 4.244687 2.834869 2.176518 1.091218 16 17 18 19 20 16 C 0.000000 17 C 2.431603 0.000000 18 C 2.228565 1.363579 0.000000 19 C 7.737907 6.605642 5.699883 0.000000 20 C 3.598347 2.533121 1.473514 4.226444 0.000000 21 C 4.717417 3.027318 2.500800 3.716739 1.399022 22 C 5.972956 4.402312 3.771630 2.452168 2.418944 23 C 6.320342 5.196411 4.265809 1.434083 2.792361 24 C 5.542533 4.933320 3.763100 2.452226 2.418833 25 C 4.161181 3.753605 2.487076 3.717588 1.398219 26 C 3.869989 6.255386 5.762786 10.289654 6.768209 27 C 4.876886 7.243572 6.562295 10.532147 7.378701 28 C 6.126584 8.530915 7.911014 11.867952 8.756094 29 C 6.576372 8.990060 8.554817 12.911676 9.550210 30 C 5.871056 8.220267 7.963949 12.723892 9.093966 31 C 4.532545 6.863036 6.613009 11.480072 7.765391 32 H 6.787157 7.988582 7.085525 8.882431 7.166319 33 H 5.739155 7.650853 7.231801 11.274380 8.086267 34 H 2.441799 4.192003 3.177330 7.095994 3.782452 35 H 2.120539 4.267476 4.332225 9.798260 5.703217 36 H 3.489610 1.079286 2.205084 6.597163 2.932726 37 H 4.819843 2.742350 2.723645 4.581900 2.158175 38 H 6.858705 5.066435 4.644098 2.672920 3.401446 39 H 6.184748 5.870365 4.631860 2.673098 3.401404 40 H 3.784820 4.021779 2.686801 4.590333 2.147986 41 H 4.898727 7.145401 6.290816 9.777134 6.921101 42 H 7.639511 10.055256 9.630323 13.929736 10.620022 43 H 6.512149 8.776834 8.660645 13.612197 9.865497 44 H 3.387792 5.162720 5.011170 9.858700 6.123115 45 H 2.570543 3.959437 3.548555 8.105304 4.479494 46 H 2.769158 4.790701 4.198626 8.599409 5.103187 47 H 2.684002 4.461777 4.390740 9.448044 5.587196 48 H 3.436652 5.697484 5.407255 10.259511 6.537890 21 22 23 24 25 21 C 0.000000 22 C 1.383574 0.000000 23 C 2.405740 1.398156 0.000000 24 C 2.784010 2.421623 1.397368 0.000000 25 C 2.409981 2.784327 2.405992 1.384484 0.000000 26 C 8.032428 9.071510 9.026952 7.926425 6.719737 27 C 8.703173 9.610350 9.367551 8.153495 7.070860 28 C 10.083298 10.991820 10.726604 9.491663 8.432048 29 C 10.839734 11.847087 11.708128 10.528701 9.388731 30 C 10.316994 11.423101 11.446165 10.361780 9.134331 31 C 8.963433 10.092261 10.174737 9.141576 7.883558 32 H 7.934309 8.372617 8.095789 7.337799 6.842287 33 H 9.089968 10.047733 10.107317 9.215852 8.167478 34 H 5.106581 5.997139 5.840764 4.728172 3.540750 35 H 6.796814 8.065260 8.394060 7.543325 6.171167 36 H 2.929663 4.246551 5.260316 5.270778 4.274738 37 H 1.083913 2.131871 3.383526 3.867713 3.396759 38 H 2.144955 1.083649 2.154890 3.403141 3.867952 39 H 3.867767 3.403281 2.154104 1.083765 2.145930 40 H 3.390665 3.867153 3.388298 2.140647 1.082846 41 H 8.264673 9.057722 8.683301 7.416211 6.434288 42 H 11.916457 12.913097 12.745794 11.545958 10.427403 43 H 11.041095 12.199212 12.305880 11.268270 10.008425 44 H 7.076733 8.228740 8.539852 7.771837 6.543574 45 H 5.410084 6.502816 6.797517 6.085580 4.904646 46 H 6.456180 7.446232 7.327139 6.174172 4.942218 47 H 6.781408 7.940634 8.097091 7.135697 5.821380 48 H 7.837616 8.943093 8.946409 7.839733 6.556282 26 27 28 29 30 26 C 0.000000 27 C 1.392517 0.000000 28 C 2.402327 1.383644 0.000000 29 C 2.822968 2.427194 1.382861 0.000000 30 C 2.441712 2.784359 2.377359 1.389131 0.000000 31 C 1.392753 2.374800 2.713601 2.389516 1.382139 32 H 5.627369 5.617267 6.433441 7.190455 7.199047 33 H 3.157975 3.681040 4.084220 4.072338 3.594952 34 H 3.200201 3.616875 4.999289 5.880338 5.635953 35 H 2.761979 4.036009 4.987985 5.045889 4.094675 36 H 7.310026 8.319286 9.601361 10.030500 9.216926 37 H 8.331788 9.143010 10.508838 11.151310 10.504398 38 H 10.046730 10.631393 12.014582 12.839724 12.369173 39 H 8.150598 8.193768 9.479491 10.609120 10.583552 40 H 5.906293 6.140587 7.479788 8.486351 8.324554 41 H 2.145677 1.081247 2.143955 3.400208 3.865479 42 H 3.905797 3.401537 2.144014 1.083085 2.163146 43 H 3.407209 3.867089 3.375447 2.163535 1.083340 44 H 2.739683 3.988662 4.920686 4.974914 4.038463 45 H 3.460914 4.489010 5.708228 6.128790 5.422387 46 H 3.318914 3.646467 4.725953 5.433405 5.218661 47 H 4.008316 4.722832 5.633187 5.958490 5.408357 48 H 2.672723 3.193593 3.926801 4.237901 3.853527 31 32 33 34 35 31 C 0.000000 32 H 6.464737 0.000000 33 H 3.099040 4.161570 0.000000 34 H 4.434508 5.023842 4.976463 0.000000 35 H 2.828609 7.126333 4.777213 3.483988 0.000000 36 H 7.862389 8.800285 8.579381 5.232708 5.211882 37 H 9.128972 8.395218 9.264202 5.634204 6.805869 38 H 11.022922 9.125145 10.882896 7.019310 8.931286 39 H 9.439090 7.384114 9.491567 5.014047 8.082325 40 H 7.132347 6.481611 7.588681 2.758441 5.633529 41 H 3.363445 5.285627 4.245895 3.182074 4.519388 42 H 3.383860 7.968643 4.836856 6.933093 6.052101 43 H 2.132414 7.983192 4.092505 6.553993 4.563738 44 H 2.797912 5.158705 2.680294 3.644044 2.560006 45 H 4.097812 4.601733 3.785616 2.558244 3.028559 46 H 4.243709 7.416265 6.252419 2.654682 3.060070 47 H 4.432196 8.597229 6.836174 3.882702 2.515129 48 H 3.072972 7.890152 5.744550 3.756181 2.473941 36 37 38 39 40 36 H 0.000000 37 H 2.318023 0.000000 38 H 4.709157 2.456225 0.000000 39 H 6.282096 4.951443 4.297717 0.000000 40 H 4.743738 4.292079 4.950788 2.470342 0.000000 41 H 8.221414 8.815827 10.101204 7.353838 5.457826 42 H 11.091675 12.233549 13.910914 11.585410 9.504770 43 H 9.724647 11.144639 13.113340 11.542903 9.241138 44 H 6.058907 7.087109 9.032515 8.286726 6.108026 45 H 4.868440 5.513429 7.318681 6.655232 4.598392 46 H 5.797967 6.885977 8.470198 6.401769 4.063588 47 H 5.348259 6.961391 8.868712 7.555868 5.164484 48 H 6.690235 8.110558 9.930213 8.107920 5.721651 41 42 43 44 45 41 H 0.000000 42 H 4.282662 0.000000 43 H 4.948315 2.524379 0.000000 44 H 4.479947 5.973996 4.511447 0.000000 45 H 4.572239 7.186506 6.068012 1.770472 0.000000 46 H 3.486555 6.387171 6.052896 4.762473 4.411163 47 H 4.890392 6.871715 5.987834 4.908873 4.829073 48 H 3.555410 5.132930 4.548994 4.417721 4.745436 46 47 48 46 H 0.000000 47 H 1.773255 0.000000 48 H 1.772396 1.768238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300240 0.0724301 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4392198605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.007080 0.000677 0.000773 Rot= 1.000000 0.000016 -0.000052 0.000178 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 3.22D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2807 2688. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77826935 A.U. after 8 cycles NFock= 8 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 -0.000047970 -0.000030138 0.000028494 2 9 -0.000008049 -0.000045084 -0.000040019 3 9 0.000045489 -0.000016980 -0.000014367 4 8 0.000034650 -0.000089362 0.000171910 5 7 0.000260474 0.000077126 0.000041962 6 7 -0.000017118 -0.000133196 0.000067518 7 7 0.000053340 0.000121425 -0.000115798 8 7 0.000150452 0.000000958 -0.000060500 9 7 0.000255223 -0.000192293 -0.000168816 10 6 -0.000206288 -0.000038996 -0.000024828 11 6 0.000056643 0.000056021 -0.000008346 12 6 -0.000096656 0.000046297 0.000072700 13 6 0.000010521 0.000027126 -0.000009459 14 6 -0.000146217 -0.000034650 -0.000049070 15 6 0.000039987 -0.000005076 -0.000019580 16 6 -0.000008485 0.000080657 0.000045134 17 6 -0.000003525 0.000054406 -0.000007883 18 6 -0.000039304 0.000007682 -0.000073382 19 6 -0.000496123 0.000359312 0.000400772 20 6 -0.000032878 0.000001236 -0.000017679 21 6 -0.000021065 0.000020716 0.000082424 22 6 -0.000037561 -0.000013919 0.000166375 23 6 0.000228000 -0.000148833 -0.000316064 24 6 0.000028808 -0.000012068 -0.000064928 25 6 0.000093901 -0.000021435 -0.000054700 26 6 -0.000028609 0.000061349 0.000018953 27 6 -0.000026989 0.000008694 -0.000025120 28 6 0.000010162 -0.000008702 0.000006470 29 6 -0.000067077 0.000023915 0.000049703 30 6 -0.000009824 0.000025013 -0.000033197 31 6 -0.000005982 -0.000073719 -0.000022254 32 1 -0.000016702 -0.000012421 -0.000004975 33 1 0.000011307 0.000001355 0.000041450 34 1 0.000018829 -0.000014902 -0.000042303 35 1 -0.000005928 -0.000047859 0.000019005 36 1 -0.000011340 0.000004903 0.000002403 37 1 0.000024112 -0.000022367 0.000009123 38 1 -0.000028013 0.000007539 -0.000006695 39 1 -0.000005903 -0.000001677 -0.000030703 40 1 0.000001127 -0.000004718 0.000012457 41 1 0.000006686 -0.000011630 -0.000014534 42 1 -0.000003203 0.000005455 -0.000012430 43 1 0.000016266 -0.000000502 -0.000005777 44 1 0.000049500 -0.000052014 0.000064047 45 1 -0.000019412 0.000012691 -0.000043906 46 1 -0.000014713 -0.000019350 -0.000003859 47 1 0.000019274 0.000031701 -0.000005142 48 1 -0.000009818 0.000016313 -0.000004588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496123 RMS 0.000093649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700351 RMS 0.000064161 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 2.00D-06 DEPred=-3.45D-06 R=-5.79D-01 Trust test=-5.79D-01 RLast= 2.18D-02 DXMaxT set to 1.01D-01 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00297 0.00346 0.00745 0.00899 Eigenvalues --- 0.01080 0.01116 0.01282 0.01548 0.01558 Eigenvalues --- 0.01744 0.01799 0.01811 0.02010 0.02118 Eigenvalues --- 0.02127 0.02177 0.02182 0.02192 0.02213 Eigenvalues --- 0.02213 0.02227 0.02236 0.02240 0.02244 Eigenvalues --- 0.02255 0.02262 0.02272 0.02278 0.02286 Eigenvalues --- 0.02300 0.02307 0.02386 0.02477 0.02536 Eigenvalues --- 0.02582 0.03202 0.04409 0.04509 0.05065 Eigenvalues --- 0.05408 0.05430 0.05561 0.05612 0.05875 Eigenvalues --- 0.06862 0.07646 0.08006 0.09556 0.12733 Eigenvalues --- 0.15546 0.15929 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16020 0.16093 0.16333 0.17926 Eigenvalues --- 0.18556 0.19165 0.20782 0.21867 0.22007 Eigenvalues --- 0.22338 0.22796 0.23015 0.23467 0.23644 Eigenvalues --- 0.23805 0.24336 0.24553 0.24873 0.24993 Eigenvalues --- 0.24999 0.25013 0.25172 0.25276 0.25759 Eigenvalues --- 0.26459 0.27849 0.28976 0.29585 0.30251 Eigenvalues --- 0.30717 0.32315 0.33063 0.34562 0.34651 Eigenvalues --- 0.34713 0.34752 0.34996 0.35043 0.35337 Eigenvalues --- 0.35466 0.35526 0.35536 0.35579 0.35623 Eigenvalues --- 0.35653 0.35833 0.35932 0.36082 0.36148 Eigenvalues --- 0.37932 0.40255 0.40489 0.42164 0.42795 Eigenvalues --- 0.43211 0.43439 0.43842 0.46079 0.46921 Eigenvalues --- 0.47047 0.47100 0.47236 0.47345 0.47526 Eigenvalues --- 0.48216 0.48562 0.48973 0.50538 0.52243 Eigenvalues --- 0.52559 0.53405 0.54143 0.55857 0.60131 Eigenvalues --- 0.64173 0.65099 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.63167291D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50068 0.72810 0.01128 -0.13690 -0.04410 RFO-DIIS coefs: -0.01328 -0.01935 -0.02643 Iteration 1 RMS(Cart)= 0.00287627 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27784 0.00003 -0.00024 0.00023 -0.00002 3.27783 R2 3.24741 -0.00004 0.00007 -0.00013 -0.00007 3.24734 R3 2.56433 -0.00003 -0.00000 -0.00004 -0.00004 2.56428 R4 2.54408 0.00005 0.00010 -0.00001 0.00009 2.54417 R5 2.65908 0.00013 0.00016 -0.00002 0.00014 2.65922 R6 1.84685 -0.00003 0.00015 -0.00013 0.00002 1.84688 R7 2.55599 -0.00010 -0.00010 0.00004 -0.00006 2.55592 R8 2.53888 0.00008 -0.00002 0.00003 0.00002 2.53890 R9 2.73820 0.00015 -0.00007 0.00029 0.00022 2.73842 R10 2.48983 -0.00002 0.00001 -0.00002 -0.00001 2.48983 R11 2.56678 0.00007 -0.00007 0.00013 0.00005 2.56684 R12 2.49352 -0.00006 -0.00009 0.00012 0.00002 2.49354 R13 2.45778 0.00002 -0.00002 0.00007 0.00005 2.45783 R14 2.61097 -0.00001 -0.00011 0.00012 0.00001 2.61098 R15 2.18706 0.00014 -0.00005 0.00011 0.00005 2.18711 R16 2.04294 -0.00002 -0.00004 0.00003 -0.00001 2.04293 R17 2.04167 -0.00003 0.00003 -0.00007 -0.00004 2.04163 R18 2.93205 0.00011 -0.00029 0.00047 0.00017 2.93222 R19 2.05931 -0.00008 0.00010 -0.00019 -0.00010 2.05922 R20 2.05854 -0.00004 0.00013 -0.00020 -0.00007 2.05848 R21 2.95359 0.00002 -0.00055 0.00067 0.00012 2.95371 R22 2.88261 0.00007 -0.00020 0.00032 0.00011 2.88272 R23 2.90107 0.00000 0.00002 -0.00001 0.00002 2.90108 R24 2.84781 -0.00008 -0.00035 0.00032 -0.00003 2.84778 R25 2.06323 -0.00003 0.00015 -0.00023 -0.00008 2.06315 R26 2.06225 -0.00000 0.00002 -0.00002 0.00000 2.06225 R27 2.06336 -0.00003 0.00009 -0.00014 -0.00005 2.06331 R28 2.06210 0.00001 -0.00008 0.00010 0.00002 2.06212 R29 2.57679 0.00003 0.00005 -0.00004 0.00002 2.57681 R30 2.03956 0.00001 -0.00004 0.00005 0.00001 2.03957 R31 2.78454 0.00003 0.00000 0.00002 0.00002 2.78456 R32 2.71002 -0.00009 0.00017 -0.00028 -0.00011 2.70991 R33 2.64377 0.00010 -0.00016 0.00027 0.00011 2.64388 R34 2.64225 0.00010 -0.00025 0.00037 0.00012 2.64238 R35 2.61458 -0.00003 0.00012 -0.00015 -0.00003 2.61454 R36 2.04830 -0.00002 0.00002 -0.00006 -0.00003 2.04827 R37 2.64213 0.00008 -0.00023 0.00034 0.00011 2.64224 R38 2.04780 -0.00000 -0.00002 0.00002 -0.00000 2.04780 R39 2.64064 0.00008 -0.00011 0.00019 0.00008 2.64072 R40 2.61630 -0.00002 0.00013 -0.00017 -0.00004 2.61626 R41 2.04802 0.00001 -0.00005 0.00007 0.00001 2.04803 R42 2.04628 -0.00001 0.00002 -0.00003 -0.00001 2.04627 R43 2.63148 0.00003 -0.00005 0.00007 0.00002 2.63150 R44 2.63192 0.00001 -0.00002 0.00005 0.00003 2.63195 R45 2.61471 0.00000 -0.00007 0.00007 0.00000 2.61471 R46 2.04326 0.00001 -0.00000 0.00001 0.00001 2.04327 R47 2.61323 0.00004 -0.00008 0.00010 0.00002 2.61325 R48 2.62508 -0.00005 0.00009 -0.00013 -0.00004 2.62504 R49 2.04673 0.00001 -0.00003 0.00004 0.00001 2.04675 R50 2.61186 0.00001 0.00001 0.00000 0.00001 2.61187 R51 2.04722 -0.00001 0.00001 -0.00002 -0.00001 2.04720 A1 1.56256 -0.00005 -0.00021 0.00019 -0.00002 1.56254 A2 1.86250 0.00005 0.00053 -0.00054 -0.00001 1.86249 A3 1.90951 0.00008 0.00025 -0.00015 0.00011 1.90962 A4 2.11333 -0.00012 0.00004 -0.00011 -0.00008 2.11325 A5 2.26000 0.00004 -0.00028 0.00026 -0.00002 2.25998 A6 1.79186 -0.00012 -0.00049 0.00031 -0.00018 1.79169 A7 1.78832 -0.00013 -0.00035 0.00017 -0.00018 1.78814 A8 1.96066 -0.00010 -0.00000 -0.00014 -0.00014 1.96052 A9 2.00596 0.00016 0.00053 -0.00031 0.00022 2.00618 A10 2.12486 -0.00009 -0.00026 0.00012 -0.00014 2.12472 A11 2.15234 -0.00007 -0.00027 0.00019 -0.00007 2.15226 A12 1.92911 0.00002 0.00006 -0.00003 0.00003 1.92915 A13 2.14597 -0.00001 0.00022 -0.00025 -0.00003 2.14594 A14 2.20806 -0.00001 -0.00028 0.00027 -0.00000 2.20806 A15 1.96752 0.00001 0.00033 -0.00026 0.00006 1.96758 A16 1.89735 0.00001 -0.00035 0.00051 0.00016 1.89751 A17 1.85696 -0.00001 -0.00019 0.00012 -0.00007 1.85689 A18 1.92672 0.00004 0.00007 0.00017 0.00024 1.92696 A19 1.91608 -0.00004 -0.00016 -0.00008 -0.00024 1.91584 A20 1.89681 -0.00002 0.00030 -0.00048 -0.00018 1.89663 A21 1.91527 -0.00009 -0.00030 0.00007 -0.00023 1.91504 A22 1.92483 -0.00000 0.00005 -0.00021 -0.00016 1.92467 A23 1.86966 0.00006 0.00030 -0.00021 0.00009 1.86975 A24 1.91170 0.00004 -0.00037 0.00048 0.00011 1.91181 A25 1.91399 0.00009 0.00041 -0.00012 0.00028 1.91428 A26 1.92802 -0.00010 -0.00008 -0.00002 -0.00010 1.92792 A27 1.94788 -0.00000 0.00039 -0.00047 -0.00009 1.94779 A28 1.93345 -0.00016 -0.00060 0.00027 -0.00033 1.93311 A29 1.88188 0.00007 -0.00010 0.00038 0.00028 1.88215 A30 1.90749 0.00012 -0.00042 0.00062 0.00020 1.90769 A31 1.90158 -0.00005 0.00036 -0.00042 -0.00006 1.90153 A32 1.89030 0.00001 0.00040 -0.00040 0.00000 1.89030 A33 1.92344 0.00004 0.00004 0.00008 0.00013 1.92356 A34 1.92606 -0.00002 0.00006 -0.00016 -0.00010 1.92597 A35 1.93381 -0.00002 -0.00001 -0.00001 -0.00003 1.93378 A36 1.89595 -0.00001 -0.00008 0.00005 -0.00002 1.89593 A37 1.89545 0.00000 -0.00006 0.00012 0.00006 1.89551 A38 1.88819 0.00001 0.00004 -0.00008 -0.00004 1.88814 A39 1.98316 0.00008 0.00022 -0.00013 0.00009 1.98325 A40 2.14184 0.00005 0.00021 -0.00005 0.00016 2.14200 A41 2.15780 -0.00013 -0.00045 0.00022 -0.00023 2.15757 A42 1.92816 0.00002 0.00022 -0.00023 -0.00001 1.92815 A43 2.10951 -0.00002 -0.00017 0.00013 -0.00004 2.10947 A44 2.24531 -0.00000 -0.00007 0.00013 0.00006 2.24537 A45 1.99015 0.00004 -0.00022 0.00030 0.00008 1.99022 A46 2.08642 -0.00001 0.00010 -0.00014 -0.00004 2.08638 A47 2.20655 -0.00003 0.00013 -0.00017 -0.00005 2.20650 A48 2.11242 -0.00001 0.00004 -0.00007 -0.00003 2.11238 A49 2.09411 -0.00002 0.00011 -0.00015 -0.00004 2.09407 A50 2.07665 0.00003 -0.00015 0.00023 0.00008 2.07673 A51 2.10760 0.00000 0.00011 -0.00014 -0.00003 2.10757 A52 2.09789 0.00002 -0.00015 0.00024 0.00009 2.09798 A53 2.07756 -0.00002 0.00004 -0.00009 -0.00005 2.07750 A54 2.08963 -0.00005 0.00010 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0.00145 D25 3.13400 -0.00002 -0.00003 -0.00028 -0.00031 3.13369 D26 -0.00734 -0.00000 -0.00067 0.00135 0.00068 -0.00666 D27 -3.11970 -0.00001 -0.00006 -0.00005 -0.00011 -3.11980 D28 0.01329 -0.00001 -0.00038 0.00034 -0.00004 0.01325 D29 -3.14047 -0.00000 0.00023 -0.00046 -0.00023 -3.14070 D30 0.92708 -0.00000 -0.00116 -0.00020 -0.00136 0.92572 D31 3.04249 -0.00003 -0.00152 -0.00011 -0.00163 3.04086 D32 -1.12214 -0.00007 -0.00159 0.00009 -0.00150 -1.12364 D33 3.05270 0.00005 -0.00133 0.00040 -0.00092 3.05177 D34 -1.11508 0.00002 -0.00169 0.00049 -0.00120 -1.11627 D35 1.00347 -0.00002 -0.00176 0.00070 -0.00107 1.00241 D36 -1.13974 0.00003 -0.00102 -0.00013 -0.00115 -1.14089 D37 0.97567 -0.00001 -0.00138 -0.00005 -0.00142 0.97425 D38 3.09422 -0.00005 -0.00145 0.00016 -0.00129 3.09293 D39 -1.05509 -0.00005 -0.00036 -0.00029 -0.00065 -1.05574 D40 1.07468 -0.00001 -0.00105 0.00036 -0.00068 1.07400 D41 3.14030 -0.00004 -0.00096 0.00026 -0.00071 3.13959 D42 3.11847 0.00003 0.00022 -0.00055 -0.00033 3.11813 D43 -1.03494 0.00007 -0.00048 0.00011 -0.00037 -1.03531 D44 1.03067 0.00004 -0.00039 0.00000 -0.00039 1.03028 D45 1.00840 -0.00005 -0.00000 -0.00070 -0.00070 1.00770 D46 3.13817 -0.00000 -0.00069 -0.00004 -0.00073 3.13744 D47 -1.07940 -0.00003 -0.00061 -0.00014 -0.00075 -1.08015 D48 -0.00767 -0.00004 -0.00199 -0.00030 -0.00229 -0.00997 D49 -3.13295 -0.00007 -0.00175 -0.00128 -0.00303 -3.13598 D50 2.06987 -0.00006 -0.00194 -0.00042 -0.00236 2.06751 D51 -1.05541 -0.00009 -0.00171 -0.00139 -0.00310 -1.05851 D52 -2.10461 -0.00001 -0.00219 0.00009 -0.00210 -2.10671 D53 1.05330 -0.00005 -0.00195 -0.00088 -0.00284 1.05046 D54 1.00277 -0.00005 -0.00082 0.00112 0.00030 1.00307 D55 3.09672 -0.00005 -0.00084 0.00114 0.00029 3.09701 D56 -1.09553 -0.00007 -0.00077 0.00092 0.00016 -1.09537 D57 -1.14188 0.00006 -0.00002 0.00066 0.00064 -1.14125 D58 0.95206 0.00007 -0.00005 0.00068 0.00063 0.95269 D59 3.04300 0.00005 0.00003 0.00047 0.00050 3.04350 D60 3.07889 0.00001 -0.00048 0.00102 0.00055 3.07944 D61 -1.11035 0.00001 -0.00050 0.00104 0.00054 -1.10981 D62 0.98059 -0.00001 -0.00042 0.00083 0.00041 0.98100 D63 2.38880 0.00001 0.00093 -0.00105 -0.00013 2.38867 D64 -0.78463 0.00002 0.00026 0.00047 0.00073 -0.78390 D65 -1.74116 -0.00001 0.00072 -0.00104 -0.00032 -1.74148 D66 1.36860 -0.00000 0.00005 0.00048 0.00054 1.36913 D67 0.32830 0.00001 0.00115 -0.00142 -0.00027 0.32803 D68 -2.84513 0.00001 0.00048 0.00010 0.00059 -2.84454 D69 -0.01299 0.00002 0.00124 -0.00185 -0.00061 -0.01359 D70 -3.14142 0.00001 0.00059 -0.00099 -0.00040 3.14136 D71 3.10679 0.00000 0.00043 -0.00054 -0.00011 3.10668 D72 -0.02165 -0.00000 -0.00022 0.00032 0.00009 -0.02155 D73 2.84238 0.00000 -0.00045 0.00082 0.00037 2.84275 D74 -0.30092 0.00000 -0.00039 0.00078 0.00039 -0.30053 D75 -0.31302 0.00001 0.00023 -0.00008 0.00015 -0.31287 D76 2.82686 0.00001 0.00030 -0.00012 0.00018 2.82704 D77 3.12959 -0.00000 0.00009 -0.00007 0.00002 3.12961 D78 -0.02983 0.00000 -0.00004 0.00019 0.00015 -0.02968 D79 -0.01031 -0.00000 0.00003 -0.00003 -0.00001 -0.01031 D80 3.11346 0.00000 -0.00010 0.00022 0.00012 3.11358 D81 -3.13278 -0.00000 -0.00006 0.00002 -0.00004 -3.13281 D82 0.00097 -0.00000 0.00002 -0.00010 -0.00007 0.00090 D83 0.00714 0.00000 0.00000 -0.00001 -0.00001 0.00713 D84 3.14089 -0.00000 0.00008 -0.00013 -0.00005 3.14084 D85 0.00653 0.00000 -0.00001 0.00006 0.00004 0.00657 D86 3.13905 0.00000 -0.00011 0.00017 0.00006 3.13911 D87 -3.11744 -0.00000 0.00012 -0.00020 -0.00008 -3.11753 D88 0.01508 -0.00000 0.00002 -0.00009 -0.00007 0.01502 D89 3.13865 -0.00001 -0.00016 0.00008 -0.00008 3.13857 D90 0.00052 -0.00001 -0.00002 -0.00004 -0.00007 0.00045 D91 0.00610 -0.00001 -0.00007 -0.00002 -0.00009 0.00600 D92 -3.13204 -0.00000 0.00007 -0.00015 -0.00008 -3.13212 D93 3.14141 0.00001 0.00019 -0.00012 0.00006 3.14148 D94 0.00319 0.00001 0.00006 0.00002 0.00009 0.00328 D95 -0.00364 0.00000 0.00005 0.00000 0.00005 -0.00359 D96 3.14132 0.00000 -0.00007 0.00015 0.00007 3.14140 D97 -0.00025 -0.00000 -0.00004 0.00003 -0.00001 -0.00026 D98 -3.13397 -0.00000 -0.00012 0.00015 0.00002 -3.13394 D99 3.13796 -0.00000 0.00009 -0.00012 -0.00003 3.13793 D100 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D101 -3.12640 -0.00001 0.00011 -0.00033 -0.00022 -3.12662 D102 0.01506 -0.00001 -0.00004 -0.00018 -0.00022 0.01484 D103 -0.00028 0.00003 -0.00011 0.00059 0.00048 0.00020 D104 3.14119 0.00002 -0.00027 0.00075 0.00048 -3.14152 D105 -0.01213 -0.00002 -0.00057 0.00080 0.00023 -0.01190 D106 3.12645 0.00001 0.00009 0.00011 0.00020 3.12665 D107 -3.13797 -0.00005 -0.00034 -0.00015 -0.00049 -3.13846 D108 0.00061 -0.00003 0.00032 -0.00083 -0.00051 0.00009 D109 3.14104 -0.00001 0.00003 -0.00020 -0.00017 3.14087 D110 -0.00013 -0.00001 -0.00015 -0.00001 -0.00016 -0.00030 D111 -0.00042 -0.00000 0.00018 -0.00036 -0.00018 -0.00060 D112 3.14159 -0.00000 0.00000 -0.00017 -0.00017 3.14142 D113 -3.14094 -0.00001 0.00004 -0.00019 -0.00015 -3.14108 D114 0.00052 0.00000 -0.00004 0.00007 0.00004 0.00056 D115 0.00024 -0.00001 0.00022 -0.00038 -0.00016 0.00008 D116 -3.14149 0.00000 0.00014 -0.00012 0.00002 -3.14146 D117 0.00007 0.00001 -0.00002 0.00016 0.00014 0.00021 D118 -3.14107 0.00002 0.00003 0.00015 0.00018 -3.14089 D119 -3.14139 -0.00000 0.00006 -0.00010 -0.00004 -3.14143 D120 0.00066 0.00000 0.00011 -0.00011 -0.00000 0.00065 D121 3.13811 0.00003 0.00040 -0.00022 0.00018 3.13828 D122 -0.00051 0.00001 -0.00025 0.00045 0.00020 -0.00031 D123 -0.00392 0.00003 0.00035 -0.00021 0.00013 -0.00379 D124 3.14065 0.00000 -0.00030 0.00046 0.00016 3.14080 Item Value Threshold Converged? Maximum Force 0.000700 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.017362 0.000006 NO RMS Displacement 0.002877 0.000004 NO Predicted change in Energy=-4.253979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979158 7.923569 6.672831 2 9 0 -1.989800 10.819941 2.821451 3 9 0 2.366980 9.375668 -0.054762 4 8 0 1.083714 8.418814 4.469877 5 7 0 1.126395 11.196525 5.090338 6 7 0 2.141735 10.918360 5.939495 7 7 0 2.705994 12.618193 4.567353 8 7 0 -0.492591 7.382665 6.490088 9 7 0 3.771821 4.258910 11.989695 10 6 0 3.060887 11.794131 5.587149 11 6 0 1.484074 12.209207 4.283116 12 6 0 -0.102063 10.428318 5.116010 13 6 0 -0.055772 9.191846 4.179710 14 6 0 -1.351918 8.340184 4.374010 15 6 0 -1.370649 7.119226 3.443576 16 6 0 -1.479022 7.879390 5.803172 17 6 0 -2.194919 7.224725 8.032815 18 6 0 -0.874936 7.011923 7.764988 19 6 0 2.986744 4.725458 11.278712 20 6 0 0.121082 6.430022 8.681838 21 6 0 -0.114635 6.371148 10.059660 22 6 0 0.818469 5.810755 10.913769 23 6 0 2.014805 5.303916 10.397153 24 6 0 2.265510 5.364448 9.023749 25 6 0 1.323183 5.923988 8.177771 26 6 0 0.069166 9.649666 2.729933 27 6 0 1.178241 9.294867 1.966254 28 6 0 1.282811 9.734226 0.658391 29 6 0 0.320350 10.525006 0.057832 30 6 0 -0.791429 10.886129 0.808273 31 6 0 -0.893412 10.446284 2.114587 32 1 0 4.018430 11.845530 6.086330 33 1 0 0.831478 12.613367 3.522853 34 1 0 0.911783 7.973969 5.322941 35 1 0 -2.208144 8.976371 4.141390 36 1 0 -2.745425 6.996792 8.932740 37 1 0 -1.028242 6.781004 10.474594 38 1 0 0.628997 5.771219 11.979993 39 1 0 3.193342 4.971343 8.624803 40 1 0 1.512215 5.965528 7.112369 41 1 0 1.953121 8.677386 2.399129 42 1 0 0.440842 10.847465 -0.969101 43 1 0 -1.579781 11.503221 0.394376 44 1 0 -0.929275 11.082253 4.841208 45 1 0 -0.240887 10.104875 6.146876 46 1 0 -0.488289 6.500533 3.615588 47 1 0 -2.261408 6.515219 3.627634 48 1 0 -1.379773 7.429429 2.397406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919444 0.000000 3 F 8.714947 5.416646 0.000000 4 O 4.648140 4.234290 4.799448 0.000000 5 N 5.483803 3.873027 5.597020 2.846484 0.000000 6 N 5.977466 5.177013 6.193686 3.086570 1.352537 7 N 7.667691 5.322816 5.656222 4.502896 2.188558 8 N 2.551272 5.245513 7.415138 2.763981 4.373322 9 N 9.342081 12.660968 13.161449 9.004353 10.135576 10 C 7.255488 5.840169 6.177510 4.068203 2.084758 11 C 6.633089 4.016755 5.256011 3.816051 1.343528 12 C 4.120089 2.996985 5.825902 2.421087 1.449107 13 C 4.046031 2.869847 4.882036 1.407198 2.499100 14 C 2.847114 2.994416 5.875070 2.438786 3.848876 15 C 3.696262 3.803377 5.594620 2.960764 5.056819 16 C 1.734551 4.218814 7.165610 2.938753 4.277817 17 C 1.718421 6.334507 9.531337 4.986964 5.955207 18 C 2.540011 6.338965 8.788959 4.083308 5.354434 19 C 8.187432 11.551363 12.266059 7.976380 9.145030 20 C 3.984756 7.620456 9.489419 4.756319 6.052196 21 C 4.699587 8.700557 10.839146 6.072450 7.036944 22 C 6.072192 9.922900 11.636803 6.956728 7.938116 23 C 6.758167 10.190910 11.222554 6.760333 7.979623 24 C 6.291459 9.291855 9.925701 5.609237 7.126178 25 C 4.977279 7.977241 8.987670 4.475486 6.113150 26 C 5.274290 2.370076 3.620712 2.360447 3.013638 27 C 6.427775 3.618521 2.346089 2.654155 3.657717 28 C 7.590543 4.070330 1.346319 4.037001 4.669576 29 C 7.836609 3.614052 2.349968 4.948223 5.140697 30 C 6.925024 2.343791 3.605811 4.796994 4.702178 31 C 5.611775 1.356960 4.059859 3.683349 3.673905 32 H 8.043134 6.914484 6.822061 4.792479 3.126831 33 H 6.814508 3.415838 5.063575 4.307523 2.133408 34 H 4.118758 4.772441 5.744741 0.977325 3.238059 35 H 2.847991 2.277864 6.220843 3.354862 4.116884 36 H 2.453719 7.248124 10.609945 6.049925 6.884243 37 H 4.423226 8.706791 11.363413 6.572625 7.288998 38 H 6.768853 10.780844 12.682585 7.976112 8.783433 39 H 7.115166 9.733959 9.768101 5.796464 7.451013 40 H 4.919304 7.364877 7.982947 3.631113 5.621458 41 H 6.569638 4.507275 2.584659 2.260691 3.777849 42 H 8.868184 4.503006 2.590793 5.991170 6.108079 43 H 7.361465 2.554540 4.506122 5.763461 5.428583 44 H 4.187380 2.296289 6.143961 3.359155 2.073862 45 H 3.540178 3.824718 6.767054 2.722075 2.043876 46 H 4.192398 4.641387 5.467214 2.623129 5.180196 47 H 3.431011 4.387976 6.569945 3.939909 5.960816 48 H 4.591456 3.470954 4.882533 3.367905 5.265337 6 7 8 9 10 6 N 0.000000 7 N 2.256234 0.000000 8 N 4.443418 6.429511 0.000000 9 N 9.143871 11.229637 7.628154 0.000000 10 C 1.317560 1.358311 5.736161 9.913505 0.000000 11 C 2.200545 1.319527 5.663342 11.306298 2.087853 12 C 2.439856 3.603021 3.364016 10.015794 3.477309 13 C 3.302534 4.417858 2.966782 9.999010 4.297248 14 C 4.615554 5.899609 2.476504 10.045306 5.733612 15 C 5.744551 6.936896 3.181449 10.376057 6.788826 16 C 4.729039 6.441884 1.300630 8.885511 5.998554 17 C 6.068896 8.069564 2.302797 7.749513 7.381345 18 C 5.262412 7.380934 1.381669 6.857083 6.565303 19 C 8.220299 10.364189 6.488254 1.157371 9.075546 20 C 5.634595 7.867923 2.467366 5.383636 6.855161 21 C 6.537898 8.783334 3.729325 4.826088 7.713368 22 C 7.251349 9.496365 4.874294 3.505442 8.318781 23 C 7.169993 9.378856 5.086589 2.591396 8.145754 24 C 6.354044 8.524688 4.254381 3.505428 7.333735 25 C 5.533865 7.730437 2.876290 4.826912 6.647520 26 C 4.025718 4.375057 4.426469 11.336361 4.659700 27 C 4.398943 4.488234 5.187800 11.513335 4.785557 28 C 5.479961 5.061887 6.533802 12.828589 5.630046 29 C 6.169775 5.514391 7.204796 13.912079 6.300362 30 C 5.910493 5.418736 6.681810 13.775612 6.205035 31 C 4.905598 4.867132 5.356438 12.552520 5.432482 32 H 2.098378 2.150996 6.358419 9.615993 1.081070 33 H 3.229548 2.145884 6.157750 12.252754 3.146861 34 H 3.249977 5.035764 1.919411 8.150281 4.391137 35 H 5.091753 6.131318 3.316535 10.936650 6.147575 36 H 6.944246 8.965195 3.345252 7.701653 8.241402 37 H 6.908950 9.105645 4.065121 5.630017 8.107992 38 H 8.078927 10.302533 5.830419 3.487766 9.113617 39 H 6.609369 8.670335 4.894648 3.487792 7.469627 40 H 5.128593 7.222199 2.532737 5.639741 6.220715 41 H 4.194249 4.560479 4.939003 10.714922 4.593987 42 H 7.115248 6.238487 8.277417 14.914250 7.123568 43 H 6.703736 6.084798 7.437652 14.682340 6.970316 44 H 3.265608 3.955918 4.073874 10.943454 4.121237 45 H 2.526193 4.182794 2.755282 9.187800 3.750812 46 H 5.642230 6.966711 3.006813 9.659145 6.671273 47 H 6.642290 7.924925 3.474884 10.555323 7.748124 48 H 6.092622 6.951649 4.187997 11.340331 6.996038 11 12 13 14 15 11 C 0.000000 12 C 2.526086 0.000000 13 C 3.389142 1.551664 0.000000 14 C 4.797963 2.544210 1.563034 0.000000 15 C 5.895946 3.918729 2.562528 1.535186 0.000000 16 C 5.462401 2.977456 2.526620 1.506981 2.481388 17 C 7.241567 4.811529 4.826172 3.916856 4.663868 18 C 6.685815 4.391602 4.275198 3.672945 4.351074 19 C 10.353883 8.946634 8.921960 8.919930 9.279352 20 C 7.389553 5.362024 5.284705 4.937189 5.489959 21 C 8.367035 6.395347 6.521781 6.142849 6.775674 22 C 9.238441 7.468821 7.585752 7.340099 7.893550 23 C 9.238299 7.657094 7.619704 7.538700 7.944110 24 C 8.362713 6.820455 6.595608 6.600066 6.887614 25 C 7.395823 5.629804 5.344615 5.240493 5.576552 26 C 3.311433 2.515746 1.525471 2.537166 2.997579 27 C 3.735607 3.583972 2.536295 3.620830 3.662340 28 C 4.393707 4.719110 3.806004 4.763504 4.651487 29 C 4.695083 5.076706 4.348409 5.118527 5.091373 30 C 4.359241 4.386503 3.844265 4.417065 4.633560 31 C 3.669176 3.104045 2.557340 3.122639 3.614317 32 H 3.131582 4.464132 5.222677 6.637780 7.639651 33 H 1.080382 2.860784 3.595202 4.873579 5.919563 34 H 4.398408 2.663556 1.930380 2.481719 3.077678 35 H 4.909561 2.737446 2.163470 1.091773 2.153445 36 H 8.165595 5.773228 5.885898 4.952635 5.660028 37 H 8.608805 6.547910 6.810538 6.304993 7.047471 38 H 10.070788 8.326902 8.544824 8.268893 8.870520 39 H 8.611534 7.276668 6.937452 7.076562 7.231081 40 H 6.854852 5.148576 4.633379 4.619617 4.806450 41 H 4.030282 3.830272 2.733275 3.864860 3.816567 42 H 5.525256 6.123643 5.431201 6.168409 6.054171 43 H 5.000791 5.062893 4.689755 5.088635 5.344228 44 H 2.721350 1.089691 2.185000 2.813511 4.225372 45 H 3.298076 1.089299 2.176610 2.737075 4.183096 46 H 6.076575 4.222314 2.783608 2.169188 1.091297 47 H 6.846881 4.710666 3.511972 2.171346 1.091857 48 H 5.882499 4.244606 2.834731 2.176514 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431544 0.000000 18 C 2.228484 1.363588 0.000000 19 C 7.737694 6.605439 5.699716 0.000000 20 C 3.598294 2.533110 1.473525 4.226265 0.000000 21 C 4.717419 3.027256 2.500834 3.716576 1.399079 22 C 5.972933 4.402240 3.771638 2.452034 2.418958 23 C 6.320171 5.196285 4.265698 1.434025 2.792240 24 C 5.542434 4.933357 3.763118 2.452213 2.418868 25 C 4.161090 3.753661 2.487111 3.717492 1.398285 26 C 3.869827 6.255156 5.762013 10.287940 6.767125 27 C 4.877147 7.243402 6.561455 10.529581 7.377262 28 C 6.126737 8.530787 7.910153 11.865174 8.754603 29 C 6.576165 8.989927 8.553988 12.909398 9.548931 30 C 5.870458 8.220077 7.963186 12.722365 9.092997 31 C 4.531836 6.862783 6.612277 11.478879 7.764557 32 H 6.784720 7.984131 7.080019 8.872465 7.159170 33 H 5.740105 7.650902 7.230749 11.270210 8.084154 34 H 2.440393 4.190034 3.175136 7.094329 3.780367 35 H 2.120496 4.267509 4.332085 9.797882 5.703057 36 H 3.489549 1.079294 2.205131 6.596993 2.932754 37 H 4.819942 2.742318 2.723746 4.581702 2.158265 38 H 6.858663 5.066300 4.644075 2.672898 3.401445 39 H 6.184604 5.870395 4.631861 2.673270 3.401437 40 H 3.784755 4.021896 2.686884 4.590254 2.148079 41 H 4.899379 7.145270 6.290001 9.774104 6.919497 42 H 7.639308 10.055147 9.629484 13.927294 10.618694 43 H 6.511326 8.776655 8.659935 13.611025 9.864700 44 H 3.389090 5.164178 5.011888 9.858271 6.123475 45 H 2.569805 3.958570 3.547768 8.105028 4.479018 46 H 2.769174 4.790505 4.198635 8.599432 5.103254 47 H 2.684409 4.462448 4.391664 9.449092 5.588246 48 H 3.436794 5.697737 5.407412 10.259412 6.538002 21 22 23 24 25 21 C 0.000000 22 C 1.383555 0.000000 23 C 2.405701 1.398213 0.000000 24 C 2.784178 2.421837 1.397410 0.000000 25 C 2.410141 2.784465 2.405927 1.384465 0.000000 26 C 8.031648 9.070494 9.025370 7.924591 6.718048 27 C 8.701890 9.608668 9.365233 8.150987 7.068718 28 C 10.082014 10.990087 10.724128 9.488934 8.429746 29 C 10.838834 11.845829 11.706088 10.526284 9.386610 30 C 10.316553 11.422445 11.444766 10.359917 9.132575 31 C 8.963114 10.091792 10.173621 9.140042 7.882046 32 H 7.927070 8.364354 8.086434 7.328409 6.833969 33 H 9.087919 10.044966 10.103679 9.212119 8.164424 34 H 5.104809 5.995462 5.838961 4.726326 3.538605 35 H 6.796756 8.065149 8.393735 7.543010 6.170874 36 H 2.929580 4.246469 5.260240 5.270892 4.274864 37 H 1.083896 2.131807 3.383478 3.867866 3.396921 38 H 2.144897 1.083649 2.155045 3.403383 3.868091 39 H 3.867942 3.403527 2.154246 1.083772 2.145895 40 H 3.390826 3.867284 3.388234 2.140590 1.082839 41 H 8.263055 9.055612 8.680580 7.413415 6.432007 42 H 11.915517 12.911764 12.743626 11.543393 10.425182 43 H 11.040949 12.198910 12.304794 11.266626 10.006811 44 H 7.077457 8.229174 8.539631 7.771331 6.543234 45 H 5.409856 6.502690 6.797220 6.085234 4.904148 46 H 6.456193 7.446265 7.327141 6.174326 4.942403 47 H 6.782356 7.941642 8.098125 7.136898 5.822593 48 H 7.837772 8.943199 8.946335 7.839684 6.556290 26 27 28 29 30 26 C 0.000000 27 C 1.392529 0.000000 28 C 2.402368 1.383646 0.000000 29 C 2.823019 2.427198 1.382872 0.000000 30 C 2.441770 2.784356 2.377356 1.389110 0.000000 31 C 1.392770 2.374766 2.713574 2.389489 1.382144 32 H 5.628845 5.616724 6.434573 7.194607 7.205073 33 H 3.161228 3.681805 4.086355 4.077851 3.603626 34 H 3.200258 3.617060 4.999419 5.880387 5.635941 35 H 2.762549 4.037358 4.989227 5.046483 4.094377 36 H 7.309889 8.319149 9.601306 10.030517 9.216942 37 H 8.331464 9.142206 10.508107 11.151017 10.504565 38 H 10.045863 10.629804 12.012975 12.838679 12.368801 39 H 8.148415 8.190835 9.476228 10.606142 10.581174 40 H 5.904321 6.138284 7.477268 8.483859 8.322302 41 H 2.145704 1.081251 2.143921 3.400193 3.865479 42 H 3.905857 3.401562 2.144048 1.083093 2.163110 43 H 3.407274 3.867081 3.375423 2.163485 1.083333 44 H 2.739830 3.987698 4.920006 4.975216 4.040053 45 H 3.461046 4.488612 5.708108 6.129270 5.423480 46 H 3.318461 3.647729 4.726370 5.432118 5.215972 47 H 4.007767 4.724173 5.633817 5.957126 5.405043 48 H 2.671975 3.195181 3.927545 4.236345 3.849710 31 32 33 34 35 31 C 0.000000 32 H 6.469839 0.000000 33 H 3.107202 4.161448 0.000000 34 H 4.434479 5.022250 4.977025 0.000000 35 H 2.827913 7.126365 4.780128 3.483507 0.000000 36 H 7.862325 8.795570 8.579454 5.230746 5.211952 37 H 9.129193 8.388991 9.262921 5.632618 6.805974 38 H 11.022713 9.117059 10.880221 7.017722 8.931186 39 H 9.437132 7.374215 9.487298 5.012341 8.081911 40 H 7.130360 6.473661 7.585630 2.756158 5.633202 41 H 3.363439 5.281864 4.244147 3.182429 4.521171 42 H 3.383831 7.973354 4.842381 6.933149 6.052704 43 H 2.132450 7.990962 4.102920 6.553950 4.562885 44 H 2.800036 5.158750 2.680041 3.644584 2.561248 45 H 4.098988 4.601665 3.785234 2.558959 3.027474 46 H 4.241000 7.415125 6.254368 2.654482 3.060088 47 H 4.428769 8.596148 6.838444 3.882159 2.514766 48 H 3.068868 7.889911 5.747127 3.755863 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.317886 0.000000 38 H 4.708982 2.456082 0.000000 39 H 6.282215 4.951603 4.298018 0.000000 40 H 4.743918 4.292259 4.950919 2.470232 0.000000 41 H 8.221241 8.814642 10.099112 7.350640 5.455565 42 H 11.091728 12.233252 13.909806 11.582230 9.502173 43 H 9.724726 11.145148 13.113393 11.540713 9.238934 44 H 6.060530 7.088411 9.033136 8.285818 6.107366 45 H 4.867642 5.513364 7.318643 6.654862 4.597797 46 H 5.797676 6.885941 8.470154 6.401958 4.063954 47 H 5.348863 6.962198 8.869604 7.557086 5.165827 48 H 6.690499 8.110795 9.930297 8.107776 5.721667 41 42 43 44 45 41 H 0.000000 42 H 4.282663 0.000000 43 H 4.948311 2.524283 0.000000 44 H 4.478319 5.974281 4.513833 0.000000 45 H 4.571323 7.187024 6.069535 1.770287 0.000000 46 H 3.489834 6.385802 6.049335 4.763273 4.411339 47 H 4.893510 6.870260 5.983205 4.909698 4.828531 48 H 3.558873 5.131372 4.543998 4.417945 4.744849 46 47 48 46 H 0.000000 47 H 1.773221 0.000000 48 H 1.772444 1.768197 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298737 0.0724789 0.0654894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5168775690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.001017 0.000169 -0.000554 Rot= 1.000000 -0.000016 -0.000008 -0.000030 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3494 3351. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827328 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048239 -0.000098341 -0.000027931 2 9 0.000021020 -0.000003045 0.000004364 3 9 0.000015860 -0.000007370 -0.000002998 4 8 0.000011310 -0.000044471 0.000051934 5 7 0.000112554 0.000033947 -0.000008195 6 7 -0.000012645 -0.000054975 0.000036480 7 7 0.000010876 0.000061249 -0.000063078 8 7 0.000032995 -0.000061983 -0.000011273 9 7 0.000019550 -0.000055283 0.000067222 10 6 -0.000099173 -0.000040020 -0.000001159 11 6 0.000040181 0.000043921 -0.000005645 12 6 -0.000032150 0.000008568 0.000033950 13 6 0.000043841 -0.000000102 -0.000019795 14 6 -0.000102789 -0.000024471 -0.000015876 15 6 0.000030004 -0.000004552 -0.000005788 16 6 0.000017591 0.000143229 0.000031874 17 6 0.000024440 0.000105228 0.000018540 18 6 -0.000023868 -0.000043194 -0.000042710 19 6 -0.000013946 0.000089141 -0.000121317 20 6 -0.000021117 -0.000003986 0.000000617 21 6 -0.000022423 0.000014393 0.000030058 22 6 -0.000012281 -0.000005386 0.000046434 23 6 -0.000024984 -0.000025351 0.000028343 24 6 0.000054491 -0.000025757 -0.000019808 25 6 0.000037776 -0.000006917 -0.000011030 26 6 -0.000039263 0.000039111 0.000013442 27 6 -0.000008382 0.000023799 -0.000012836 28 6 0.000025696 -0.000005332 0.000000546 29 6 -0.000047073 0.000006049 0.000026983 30 6 -0.000001619 0.000012912 -0.000021540 31 6 0.000017446 -0.000023426 0.000010773 32 1 -0.000007570 -0.000006817 -0.000003587 33 1 -0.000006376 -0.000007528 0.000017873 34 1 0.000026546 -0.000002245 -0.000007855 35 1 -0.000001670 -0.000040514 0.000016599 36 1 0.000000305 0.000010737 0.000002407 37 1 0.000010570 -0.000009340 -0.000002264 38 1 -0.000011003 0.000002831 -0.000007555 39 1 -0.000005459 -0.000000913 -0.000009237 40 1 -0.000002471 -0.000004451 0.000009884 41 1 0.000003836 -0.000010085 -0.000007965 42 1 0.000001354 0.000003478 -0.000007834 43 1 0.000009388 0.000000144 -0.000000853 44 1 0.000010554 -0.000014797 0.000009437 45 1 -0.000019679 0.000017418 -0.000017140 46 1 -0.000010526 -0.000009407 -0.000005599 47 1 0.000004144 0.000014588 -0.000002977 48 1 -0.000007622 0.000009314 0.000006084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143229 RMS 0.000035194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077005 RMS 0.000020987 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.93D-06 DEPred=-4.25D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.7037D-01 3.7811D-02 Trust test= 9.24D-01 RLast= 1.26D-02 DXMaxT set to 1.01D-01 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00304 0.00348 0.00735 0.00924 Eigenvalues --- 0.01069 0.01115 0.01297 0.01566 0.01580 Eigenvalues --- 0.01730 0.01811 0.01870 0.02013 0.02121 Eigenvalues --- 0.02128 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02221 0.02228 0.02237 0.02242 0.02245 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02386 0.02479 0.02527 0.02570 Eigenvalues --- 0.03018 0.03592 0.04417 0.04572 0.05103 Eigenvalues --- 0.05378 0.05551 0.05613 0.05754 0.05879 Eigenvalues --- 0.06894 0.08031 0.08544 0.09569 0.12743 Eigenvalues --- 0.15676 0.15962 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16016 0.16020 0.16047 0.16375 0.17555 Eigenvalues --- 0.18673 0.19279 0.20761 0.21972 0.22039 Eigenvalues --- 0.22341 0.22910 0.22969 0.23436 0.23651 Eigenvalues --- 0.23829 0.24229 0.24610 0.24932 0.24994 Eigenvalues --- 0.25000 0.25011 0.25185 0.25548 0.25884 Eigenvalues --- 0.26193 0.27737 0.28979 0.29574 0.30136 Eigenvalues --- 0.30714 0.32832 0.33602 0.34560 0.34678 Eigenvalues --- 0.34692 0.34717 0.34963 0.35030 0.35408 Eigenvalues --- 0.35481 0.35533 0.35551 0.35579 0.35618 Eigenvalues --- 0.35657 0.35838 0.35925 0.36100 0.36351 Eigenvalues --- 0.38434 0.40000 0.40377 0.42186 0.42794 Eigenvalues --- 0.43283 0.43485 0.44366 0.46081 0.46444 Eigenvalues --- 0.46979 0.47084 0.47210 0.47327 0.47505 Eigenvalues --- 0.48242 0.48525 0.48586 0.50552 0.52356 Eigenvalues --- 0.52544 0.53321 0.54114 0.55972 0.60196 Eigenvalues --- 0.64562 0.65331 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.18791934D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79523 0.10705 0.33799 -0.07715 -0.09441 RFO-DIIS coefs: -0.02587 -0.00681 -0.01903 -0.01701 Iteration 1 RMS(Cart)= 0.00133878 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27783 0.00001 -0.00025 0.00021 -0.00004 3.27779 R2 3.24734 -0.00001 0.00007 -0.00010 -0.00003 3.24731 R3 2.56428 -0.00002 0.00004 -0.00004 -0.00000 2.56428 R4 2.54417 0.00002 0.00001 -0.00001 0.00000 2.54417 R5 2.65922 0.00007 -0.00004 0.00009 0.00005 2.65927 R6 1.84688 -0.00001 0.00012 -0.00013 -0.00002 1.84686 R7 2.55592 -0.00005 -0.00003 -0.00006 -0.00008 2.55584 R8 2.53890 0.00004 -0.00003 0.00009 0.00006 2.53896 R9 2.73842 0.00004 -0.00015 0.00024 0.00009 2.73851 R10 2.48983 -0.00002 0.00004 -0.00004 -0.00001 2.48982 R11 2.56684 0.00005 -0.00009 0.00015 0.00006 2.56690 R12 2.49354 -0.00004 -0.00003 -0.00001 -0.00004 2.49351 R13 2.45783 0.00004 0.00003 0.00005 0.00008 2.45791 R14 2.61098 -0.00000 -0.00007 0.00005 -0.00002 2.61096 R15 2.18711 0.00008 -0.00006 0.00010 0.00005 2.18716 R16 2.04293 -0.00001 -0.00000 -0.00001 -0.00001 2.04291 R17 2.04163 -0.00001 0.00004 -0.00006 -0.00003 2.04160 R18 2.93222 0.00003 -0.00025 0.00036 0.00011 2.93233 R19 2.05922 -0.00002 0.00009 -0.00015 -0.00006 2.05916 R20 2.05848 -0.00002 0.00011 -0.00015 -0.00004 2.05844 R21 2.95371 0.00007 -0.00029 0.00050 0.00021 2.95392 R22 2.88272 0.00001 -0.00011 0.00022 0.00012 2.88284 R23 2.90108 -0.00000 0.00001 -0.00000 0.00001 2.90109 R24 2.84778 -0.00002 -0.00011 0.00007 -0.00004 2.84774 R25 2.06315 -0.00003 0.00011 -0.00019 -0.00008 2.06307 R26 2.06225 -0.00000 0.00001 -0.00002 -0.00000 2.06225 R27 2.06331 -0.00001 0.00006 -0.00011 -0.00005 2.06326 R28 2.06212 -0.00000 -0.00004 0.00005 0.00001 2.06214 R29 2.57681 0.00001 0.00002 0.00000 0.00002 2.57683 R30 2.03957 -0.00000 -0.00002 0.00003 0.00001 2.03958 R31 2.78456 0.00003 -0.00002 0.00006 0.00004 2.78460 R32 2.70991 -0.00004 0.00013 -0.00024 -0.00010 2.70981 R33 2.64388 0.00003 -0.00012 0.00021 0.00009 2.64396 R34 2.64238 0.00005 -0.00017 0.00029 0.00012 2.64249 R35 2.61454 0.00000 0.00005 -0.00008 -0.00003 2.61451 R36 2.04827 -0.00001 0.00003 -0.00006 -0.00003 2.04824 R37 2.64224 0.00004 -0.00014 0.00025 0.00011 2.64234 R38 2.04780 -0.00001 -0.00000 0.00000 -0.00000 2.04780 R39 2.64072 0.00002 -0.00008 0.00014 0.00006 2.64078 R40 2.61626 -0.00000 0.00007 -0.00010 -0.00003 2.61623 R41 2.04803 -0.00000 -0.00002 0.00004 0.00001 2.04805 R42 2.04627 -0.00001 0.00002 -0.00004 -0.00002 2.04625 R43 2.63150 0.00002 -0.00005 0.00007 0.00002 2.63152 R44 2.63195 -0.00003 0.00000 -0.00002 -0.00002 2.63194 R45 2.61471 -0.00000 -0.00001 0.00004 0.00003 2.61474 R46 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04328 R47 2.61325 0.00002 -0.00006 0.00010 0.00004 2.61329 R48 2.62504 -0.00002 0.00008 -0.00011 -0.00004 2.62500 R49 2.04675 0.00001 -0.00002 0.00004 0.00002 2.04677 R50 2.61187 0.00001 -0.00002 0.00002 -0.00001 2.61187 R51 2.04720 -0.00001 0.00002 -0.00003 -0.00001 2.04719 A1 1.56254 -0.00002 -0.00002 0.00001 -0.00001 1.56253 A2 1.86249 0.00005 0.00016 -0.00001 0.00015 1.86264 A3 1.90962 0.00005 0.00003 0.00007 0.00010 1.90971 A4 2.11325 -0.00005 0.00033 -0.00032 0.00000 2.11326 A5 2.25998 0.00001 -0.00033 0.00025 -0.00008 2.25990 A6 1.79169 -0.00007 -0.00006 -0.00008 -0.00014 1.79155 A7 1.78814 -0.00006 -0.00000 -0.00012 -0.00012 1.78802 A8 1.96052 -0.00003 0.00008 -0.00019 -0.00011 1.96041 A9 2.00618 0.00008 0.00004 0.00012 0.00016 2.00634 A10 2.12472 -0.00004 -0.00002 -0.00010 -0.00012 2.12460 A11 2.15226 -0.00003 -0.00002 -0.00002 -0.00004 2.15222 A12 1.92915 0.00000 -0.00000 0.00001 0.00000 1.92915 A13 2.14594 -0.00002 0.00014 -0.00022 -0.00008 2.14587 A14 2.20806 0.00001 -0.00013 0.00020 0.00007 2.20813 A15 1.96758 -0.00001 0.00014 -0.00014 0.00000 1.96759 A16 1.89751 0.00000 -0.00038 0.00039 0.00001 1.89753 A17 1.85689 0.00001 0.00011 0.00008 0.00019 1.85708 A18 1.92696 0.00001 -0.00012 0.00013 0.00001 1.92698 A19 1.91584 0.00000 0.00004 -0.00009 -0.00005 1.91579 A20 1.89663 -0.00001 0.00022 -0.00039 -0.00017 1.89646 A21 1.91504 0.00001 -0.00004 0.00004 0.00001 1.91504 A22 1.92467 -0.00001 0.00018 -0.00028 -0.00010 1.92457 A23 1.86975 0.00002 0.00009 0.00009 0.00018 1.86993 A24 1.91181 0.00001 -0.00021 0.00025 0.00004 1.91185 A25 1.91428 -0.00003 0.00007 -0.00018 -0.00011 1.91416 A26 1.92792 0.00000 -0.00009 0.00007 -0.00001 1.92791 A27 1.94779 -0.00001 0.00019 -0.00030 -0.00010 1.94769 A28 1.93311 -0.00004 -0.00001 -0.00029 -0.00031 1.93281 A29 1.88215 0.00003 -0.00024 0.00053 0.00029 1.88244 A30 1.90769 0.00004 -0.00033 0.00053 0.00019 1.90789 A31 1.90153 -0.00002 0.00017 -0.00021 -0.00004 1.90149 A32 1.89030 -0.00001 0.00024 -0.00027 -0.00003 1.89027 A33 1.92356 0.00003 -0.00009 0.00020 0.00011 1.92368 A34 1.92597 -0.00001 0.00008 -0.00016 -0.00008 1.92589 A35 1.93378 -0.00002 0.00005 -0.00010 -0.00004 1.93374 A36 1.89593 -0.00000 -0.00004 0.00004 -0.00000 1.89592 A37 1.89551 0.00000 -0.00007 0.00011 0.00004 1.89555 A38 1.88814 0.00000 0.00006 -0.00009 -0.00003 1.88811 A39 1.98325 0.00002 0.00003 0.00004 0.00007 1.98332 A40 2.14200 -0.00001 0.00031 -0.00011 0.00020 2.14219 A41 2.15757 -0.00001 -0.00035 0.00008 -0.00027 2.15730 A42 1.92815 0.00002 0.00005 -0.00006 -0.00001 1.92815 A43 2.10947 -0.00001 -0.00007 0.00003 -0.00004 2.10943 A44 2.24537 -0.00001 0.00000 0.00003 0.00003 2.24540 A45 1.99022 0.00000 -0.00013 0.00020 0.00007 1.99030 A46 2.08638 0.00001 0.00005 -0.00007 -0.00002 2.08636 A47 2.20650 -0.00001 0.00008 -0.00013 -0.00005 2.20646 A48 2.11238 -0.00000 0.00002 -0.00004 -0.00002 2.11236 A49 2.09407 0.00000 0.00007 -0.00010 -0.00003 2.09404 A50 2.07673 0.00000 -0.00009 0.00014 0.00006 2.07679 A51 2.10757 -0.00000 0.00006 -0.00009 -0.00003 2.10754 A52 2.09798 0.00001 -0.00010 0.00016 0.00006 2.09803 A53 2.07750 -0.00000 0.00004 -0.00006 -0.00002 2.07748 A54 2.08953 -0.00001 0.00009 -0.00016 -0.00007 2.08946 A55 2.09932 -0.00001 0.00008 -0.00013 -0.00005 2.09927 A56 2.09430 0.00002 -0.00017 0.00029 0.00012 2.09442 A57 2.09324 -0.00000 0.00009 -0.00014 -0.00005 2.09319 A58 2.09447 -0.00003 0.00012 -0.00021 -0.00009 2.09437 A59 2.09548 0.00003 -0.00020 0.00035 0.00014 2.09562 A60 2.08972 -0.00003 0.00015 -0.00026 -0.00011 2.08962 A61 2.09401 0.00002 -0.00017 0.00029 0.00012 2.09413 A62 2.09945 0.00000 0.00002 -0.00004 -0.00001 2.09944 A63 2.10730 0.00001 -0.00001 0.00002 0.00001 2.10731 A64 2.08390 -0.00000 -0.00005 0.00007 0.00003 2.08392 A65 2.09197 -0.00001 0.00006 -0.00010 -0.00003 2.09193 A66 2.10594 0.00003 -0.00000 0.00007 0.00007 2.10601 A67 2.13524 -0.00002 -0.00009 0.00008 -0.00001 2.13523 A68 2.04191 -0.00001 0.00009 -0.00015 -0.00006 2.04185 A69 2.09170 0.00001 -0.00007 0.00012 0.00004 2.09174 A70 2.09062 0.00000 -0.00000 -0.00001 -0.00001 2.09060 A71 2.10087 -0.00001 0.00007 -0.00010 -0.00003 2.10084 A72 2.06802 -0.00000 -0.00002 0.00002 0.00000 2.06802 A73 2.07455 0.00002 -0.00006 0.00011 0.00005 2.07460 A74 2.14061 -0.00002 0.00008 -0.00013 -0.00005 2.14056 A75 2.06131 0.00001 -0.00005 0.00009 0.00004 2.06135 A76 2.09970 -0.00000 0.00004 -0.00007 -0.00003 2.09967 A77 2.12217 -0.00000 0.00001 -0.00003 -0.00001 2.12216 A78 2.07935 -0.00001 0.00003 -0.00007 -0.00004 2.07932 A79 2.12246 -0.00000 0.00002 -0.00003 -0.00001 2.12245 A80 2.08137 0.00001 -0.00005 0.00010 0.00005 2.08142 A81 2.07803 -0.00002 -0.00002 -0.00003 -0.00005 2.07798 A82 2.05367 0.00001 0.00009 -0.00011 -0.00002 2.05365 A83 2.15148 0.00002 -0.00007 0.00014 0.00007 2.15155 A84 3.14221 -0.00007 0.00030 -0.00109 -0.00078 3.14143 A85 3.14105 0.00005 0.00046 0.00155 0.00201 3.14306 D1 -0.00083 0.00006 0.00087 0.00060 0.00147 0.00064 D2 3.11261 0.00004 0.00034 0.00064 0.00097 3.11358 D3 0.00808 -0.00006 -0.00088 -0.00065 -0.00153 0.00655 D4 -3.11412 -0.00002 -0.00036 -0.00013 -0.00049 -3.11461 D5 1.27096 0.00001 0.00137 -0.00060 0.00078 1.27174 D6 -0.83642 -0.00000 0.00155 -0.00076 0.00079 -0.83563 D7 -2.93524 -0.00001 0.00149 -0.00074 0.00075 -2.93449 D8 0.00110 -0.00000 -0.00012 0.00002 -0.00009 0.00101 D9 3.11756 0.00000 0.00057 0.00002 0.00060 3.11816 D10 -0.00169 0.00000 0.00014 0.00002 0.00017 -0.00152 D11 -3.13432 0.00001 -0.00025 0.00036 0.00011 -3.13421 D12 -3.11539 -0.00000 -0.00065 0.00004 -0.00061 -3.11599 D13 0.03516 0.00000 -0.00104 0.00037 -0.00066 0.03450 D14 -1.56200 0.00001 0.00035 0.00080 0.00116 -1.56084 D15 2.57857 0.00000 0.00068 0.00045 0.00113 2.57970 D16 0.53879 0.00001 0.00055 0.00067 0.00123 0.54001 D17 1.54887 0.00001 0.00121 0.00080 0.00201 1.55088 D18 -0.59374 0.00001 0.00154 0.00045 0.00198 -0.59176 D19 -2.63352 0.00002 0.00141 0.00066 0.00208 -2.63145 D20 -0.00019 -0.00000 0.00006 -0.00007 -0.00001 -0.00020 D21 3.13423 0.00000 0.00007 0.00005 0.00012 3.13435 D22 -0.00078 0.00000 0.00002 0.00008 0.00010 -0.00067 D23 -3.13508 -0.00000 0.00001 -0.00004 -0.00002 -3.13510 D24 0.00145 -0.00000 -0.00010 -0.00006 -0.00016 0.00129 D25 3.13369 -0.00001 0.00032 -0.00042 -0.00010 3.13359 D26 -0.00666 -0.00004 -0.00061 -0.00037 -0.00098 -0.00764 D27 -3.11980 -0.00002 -0.00008 -0.00041 -0.00049 -3.12030 D28 0.01325 -0.00001 -0.00010 -0.00014 -0.00024 0.01301 D29 -3.14070 0.00000 0.00024 -0.00002 0.00022 -3.14048 D30 0.92572 0.00001 0.00081 -0.00033 0.00047 0.92620 D31 3.04086 0.00001 0.00087 -0.00049 0.00038 3.04124 D32 -1.12364 -0.00000 0.00067 -0.00036 0.00031 -1.12333 D33 3.05177 0.00001 0.00033 0.00017 0.00050 3.05227 D34 -1.11627 0.00001 0.00039 0.00001 0.00041 -1.11586 D35 1.00241 -0.00000 0.00020 0.00015 0.00034 1.00275 D36 -1.14089 -0.00000 0.00055 -0.00029 0.00027 -1.14062 D37 0.97425 -0.00000 0.00062 -0.00044 0.00017 0.97442 D38 3.09293 -0.00001 0.00042 -0.00031 0.00011 3.09304 D39 -1.05574 -0.00001 0.00060 -0.00008 0.00051 -1.05522 D40 1.07400 0.00001 0.00030 0.00018 0.00048 1.07447 D41 3.13959 -0.00001 0.00043 0.00001 0.00044 3.14003 D42 3.11813 -0.00002 0.00067 -0.00012 0.00055 3.11868 D43 -1.03531 0.00000 0.00037 0.00014 0.00051 -1.03481 D44 1.03028 -0.00001 0.00050 -0.00003 0.00047 1.03075 D45 1.00770 0.00001 0.00077 -0.00010 0.00067 1.00837 D46 3.13744 0.00003 0.00047 0.00016 0.00063 3.13807 D47 -1.08015 0.00001 0.00061 -0.00001 0.00060 -1.07956 D48 -0.00997 0.00000 0.00022 0.00030 0.00052 -0.00945 D49 -3.13598 0.00000 0.00053 -0.00016 0.00037 -3.13562 D50 2.06751 0.00000 0.00026 0.00031 0.00057 2.06808 D51 -1.05851 0.00001 0.00058 -0.00016 0.00042 -1.05809 D52 -2.10671 0.00000 -0.00001 0.00054 0.00053 -2.10617 D53 1.05046 0.00000 0.00030 0.00008 0.00038 1.05084 D54 1.00307 -0.00001 -0.00056 0.00068 0.00012 1.00319 D55 3.09701 -0.00001 -0.00061 0.00075 0.00014 3.09715 D56 -1.09537 -0.00002 -0.00045 0.00047 0.00002 -1.09535 D57 -1.14125 0.00001 -0.00044 0.00088 0.00044 -1.14080 D58 0.95269 0.00002 -0.00049 0.00095 0.00046 0.95315 D59 3.04350 0.00000 -0.00033 0.00067 0.00035 3.04385 D60 3.07944 0.00001 -0.00064 0.00103 0.00039 3.07983 D61 -1.10981 0.00001 -0.00069 0.00110 0.00041 -1.10940 D62 0.98100 0.00000 -0.00052 0.00082 0.00029 0.98129 D63 2.38867 0.00001 -0.00077 -0.00002 -0.00079 2.38788 D64 -0.78390 -0.00001 -0.00135 0.00002 -0.00133 -0.78524 D65 -1.74148 0.00001 -0.00077 -0.00023 -0.00099 -1.74247 D66 1.36913 -0.00002 -0.00135 -0.00019 -0.00153 1.36760 D67 0.32803 0.00001 -0.00061 -0.00034 -0.00095 0.32708 D68 -2.84454 -0.00002 -0.00119 -0.00029 -0.00149 -2.84603 D69 -0.01359 0.00005 0.00075 0.00059 0.00133 -0.01226 D70 3.14136 0.00004 0.00039 0.00045 0.00084 -3.14099 D71 3.10668 0.00001 0.00017 0.00002 0.00019 3.10687 D72 -0.02155 -0.00001 -0.00019 -0.00012 -0.00031 -0.02186 D73 2.84275 -0.00001 -0.00023 0.00032 0.00009 2.84284 D74 -0.30053 -0.00000 -0.00020 0.00032 0.00012 -0.30040 D75 -0.31287 0.00001 0.00015 0.00046 0.00061 -0.31226 D76 2.82704 0.00001 0.00018 0.00047 0.00065 2.82768 D77 3.12961 0.00000 0.00005 -0.00004 0.00000 3.12961 D78 -0.02968 0.00000 -0.00008 0.00017 0.00010 -0.02958 D79 -0.01031 -0.00000 0.00002 -0.00005 -0.00003 -0.01035 D80 3.11358 0.00000 -0.00010 0.00017 0.00006 3.11364 D81 -3.13281 -0.00000 -0.00003 0.00001 -0.00002 -3.13284 D82 0.00090 -0.00000 0.00003 -0.00009 -0.00006 0.00084 D83 0.00713 0.00000 -0.00000 0.00001 0.00001 0.00714 D84 3.14084 -0.00000 0.00006 -0.00009 -0.00003 3.14081 D85 0.00657 0.00000 -0.00002 0.00008 0.00006 0.00663 D86 3.13911 0.00000 -0.00007 0.00012 0.00005 3.13917 D87 -3.11753 -0.00000 0.00010 -0.00014 -0.00004 -3.11756 D88 0.01502 -0.00000 0.00005 -0.00010 -0.00004 0.01497 D89 3.13857 -0.00000 -0.00003 -0.00006 -0.00009 3.13848 D90 0.00045 -0.00000 0.00001 -0.00008 -0.00006 0.00039 D91 0.00600 -0.00000 0.00001 -0.00009 -0.00008 0.00592 D92 -3.13212 -0.00000 0.00006 -0.00011 -0.00006 -3.13217 D93 3.14148 0.00000 0.00004 0.00002 0.00006 3.14154 D94 0.00328 0.00000 -0.00002 0.00010 0.00008 0.00336 D95 -0.00359 0.00000 -0.00000 0.00004 0.00004 -0.00355 D96 3.14140 0.00000 -0.00007 0.00012 0.00005 3.14145 D97 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D98 -3.13394 0.00000 -0.00006 0.00009 0.00003 -3.13392 D99 3.13793 -0.00000 0.00006 -0.00009 -0.00003 3.13790 D100 0.00425 0.00000 -0.00000 0.00001 0.00001 0.00426 D101 -3.12662 -0.00000 0.00004 -0.00016 -0.00011 -3.12674 D102 0.01484 0.00000 -0.00003 0.00006 0.00003 0.01487 D103 0.00020 -0.00000 -0.00026 0.00029 0.00003 0.00023 D104 -3.14152 0.00000 -0.00033 0.00050 0.00017 -3.14135 D105 -0.01190 0.00000 -0.00028 0.00063 0.00034 -0.01156 D106 3.12665 0.00000 0.00007 0.00001 0.00007 3.12673 D107 -3.13846 0.00001 0.00002 0.00018 0.00020 -3.13826 D108 0.00009 0.00000 0.00037 -0.00044 -0.00007 0.00002 D109 3.14087 0.00000 0.00008 -0.00006 0.00001 3.14088 D110 -0.00030 -0.00000 0.00001 -0.00002 -0.00001 -0.00030 D111 -0.00060 -0.00000 0.00015 -0.00028 -0.00013 -0.00072 D112 3.14142 -0.00001 0.00009 -0.00024 -0.00015 3.14128 D113 -3.14108 0.00000 0.00007 -0.00007 0.00000 -3.14108 D114 0.00056 -0.00000 -0.00000 -0.00003 -0.00003 0.00053 D115 0.00008 0.00000 0.00014 -0.00012 0.00002 0.00010 D116 -3.14146 0.00000 0.00006 -0.00008 -0.00001 -3.14147 D117 0.00021 -0.00000 -0.00003 -0.00003 -0.00006 0.00015 D118 -3.14089 -0.00000 -0.00002 -0.00007 -0.00009 -3.14098 D119 -3.14143 -0.00000 0.00004 -0.00007 -0.00003 -3.14146 D120 0.00065 -0.00000 0.00005 -0.00011 -0.00006 0.00060 D121 3.13828 -0.00000 0.00012 -0.00029 -0.00018 3.13811 D122 -0.00031 0.00000 -0.00023 0.00032 0.00009 -0.00022 D123 -0.00379 -0.00000 0.00011 -0.00026 -0.00015 -0.00394 D124 3.14080 0.00000 -0.00024 0.00036 0.00012 3.14092 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.007290 0.000006 NO RMS Displacement 0.001339 0.000004 NO Predicted change in Energy=-5.671647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978901 7.924259 6.672857 2 9 0 -1.989059 10.820453 2.821899 3 9 0 2.366922 9.375405 -0.055117 4 8 0 1.083930 8.418381 4.470018 5 7 0 1.125962 11.196483 5.090326 6 7 0 2.141998 10.917799 5.938409 7 7 0 2.704047 12.620224 4.568349 8 7 0 -0.492642 7.381810 6.489569 9 7 0 3.770233 4.256846 11.989773 10 6 0 3.060165 11.794856 5.586702 11 6 0 1.482238 12.210753 4.284422 12 6 0 -0.102235 10.427770 5.116081 13 6 0 -0.055580 9.191349 4.179636 14 6 0 -1.351701 8.339368 4.373595 15 6 0 -1.369525 7.118127 3.443506 16 6 0 -1.478975 7.879205 5.802921 17 6 0 -2.194273 7.227140 8.033478 18 6 0 -0.874744 7.012385 7.764914 19 6 0 2.986527 4.725049 11.278327 20 6 0 0.121179 6.430207 8.681727 21 6 0 -0.114008 6.372491 10.059735 22 6 0 0.818976 5.811849 10.913785 23 6 0 2.014674 5.303664 10.396862 24 6 0 2.264901 5.362998 9.023289 25 6 0 1.322660 5.922783 8.177405 26 6 0 0.069458 9.649511 2.729911 27 6 0 1.178353 9.294577 1.966015 28 6 0 1.282922 9.734139 0.658206 29 6 0 0.320561 10.525285 0.057925 30 6 0 -0.791022 10.886575 0.808542 31 6 0 -0.892963 10.446458 2.114764 32 1 0 4.018015 11.846158 6.085288 33 1 0 0.828705 12.615530 3.525312 34 1 0 0.911667 7.972811 5.322627 35 1 0 -2.208135 8.975018 4.140480 36 1 0 -2.744492 7.000649 8.933947 37 1 0 -1.027081 6.783350 10.474816 38 1 0 0.629885 5.773181 11.980108 39 1 0 3.192194 4.968811 8.624139 40 1 0 1.511232 5.963409 7.111897 41 1 0 1.953065 8.676704 2.398643 42 1 0 0.441025 10.847917 -0.968967 43 1 0 -1.579205 11.504012 0.394856 44 1 0 -0.929723 11.081384 4.841472 45 1 0 -0.241016 10.104153 6.146876 46 1 0 -0.487162 6.499628 3.616186 47 1 0 -2.260266 6.514030 3.627207 48 1 0 -1.378145 7.428067 2.397248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919106 0.000000 3 F 8.714888 5.416636 0.000000 4 O 4.647930 4.234325 4.799876 0.000000 5 N 5.482860 3.871759 5.597490 2.846823 0.000000 6 N 5.976982 5.175688 6.192893 3.085899 1.352493 7 N 7.666612 5.321138 5.658527 4.504435 2.188573 8 N 2.551339 5.245507 7.415149 2.763810 4.373727 9 N 9.341858 12.660975 13.162382 9.004516 10.136719 10 C 7.254762 5.838515 6.177738 4.068546 2.084605 11 C 6.631773 4.015197 5.258655 3.817745 1.343562 12 C 4.119020 2.996260 5.826276 2.421163 1.449155 13 C 4.045673 2.869803 4.882164 1.407226 2.499192 14 C 2.847227 2.994958 5.874948 2.438819 3.849107 15 C 3.697113 3.804923 5.594346 2.960377 5.056922 16 C 1.734530 4.218722 7.165622 2.938677 4.277595 17 C 1.718402 6.333606 9.531259 4.986373 5.953300 18 C 2.539996 6.338492 8.788922 4.082839 5.353776 19 C 8.187284 11.550826 12.266078 7.975816 9.145081 20 C 3.984752 7.620036 9.489467 4.755861 6.051870 21 C 4.699632 8.699796 10.838945 6.071709 7.035868 22 C 6.072201 9.922187 11.636661 6.956029 7.937329 23 C 6.758072 10.190432 11.222612 6.759825 7.979626 24 C 6.291427 9.291783 9.926091 5.609130 7.127056 25 C 4.977249 7.977224 8.988076 4.475458 6.113972 26 C 5.274070 2.370033 3.620753 2.360680 3.013451 27 C 6.427667 3.618471 2.346103 2.654556 3.658048 28 C 7.590443 4.070320 1.346319 4.037416 4.669773 29 C 7.836396 3.614003 2.350020 4.948569 5.140451 30 C 6.924762 2.343773 3.605850 4.797274 4.701548 31 C 5.611492 1.356959 4.059850 3.683535 3.673223 32 H 8.042597 6.912794 6.821679 4.792454 3.126659 33 H 6.812703 3.414218 5.067937 4.309718 2.133384 34 H 4.118495 4.772517 5.745012 0.977317 3.239127 35 H 2.848000 2.278658 6.220490 3.355016 4.117441 36 H 2.453677 7.246979 10.609867 6.049251 6.881776 37 H 4.423366 8.705788 11.362988 6.571704 7.287253 38 H 6.768855 10.779918 12.682269 7.975255 8.782220 39 H 7.115096 9.734120 9.768758 5.796640 7.452586 40 H 4.919246 7.365256 7.983734 3.631666 5.623188 41 H 6.569579 4.507232 2.584647 2.261133 3.778696 42 H 8.867984 4.502969 2.590847 5.991538 6.107837 43 H 7.361187 2.554559 4.506147 5.763711 5.427702 44 H 4.185754 2.295420 6.144495 3.359221 2.073889 45 H 3.539013 3.824162 6.767357 2.721977 2.044042 46 H 4.193038 4.642857 5.467573 2.622780 5.180319 47 H 3.432369 4.389459 6.569463 3.939610 5.960924 48 H 4.592326 3.473014 4.881777 3.367330 5.265376 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.443909 6.430466 0.000000 9 N 9.145406 11.232113 7.628219 0.000000 10 C 1.317557 1.358343 5.736948 9.915901 0.000000 11 C 2.200610 1.319508 5.664054 11.308050 2.087764 12 C 2.439864 3.603066 3.364039 10.016184 3.477238 13 C 3.302009 4.418577 2.966689 9.999220 4.297203 14 C 4.615505 5.900233 2.476337 10.045265 5.733811 15 C 5.743940 6.937747 3.180716 10.375100 6.788758 16 C 4.728939 6.441980 1.300670 8.885539 5.998572 17 C 6.067415 8.067590 2.302851 7.749209 7.379692 18 C 5.262045 7.380626 1.381659 6.856984 6.565070 19 C 8.220591 10.365201 6.488081 1.157395 9.076463 20 C 5.634535 7.868125 2.467363 5.383517 6.855383 21 C 6.537180 8.782421 3.729366 4.825798 7.712680 22 C 7.250895 9.495895 4.874301 3.505096 8.318480 23 C 7.170253 9.379704 5.086478 2.591366 8.146549 24 C 6.355109 8.526821 4.254337 3.505655 7.335624 25 C 5.534854 7.732350 2.876260 4.827017 6.649203 26 C 4.024729 4.375620 4.426449 11.336737 4.659194 27 C 4.398111 4.489968 5.187817 11.514004 4.785602 28 C 5.479015 5.063427 6.533826 12.829336 5.629851 29 C 6.168613 5.514862 7.204775 13.912675 6.299573 30 C 5.909240 5.418228 6.681803 13.776004 6.203824 31 C 4.904428 4.866602 5.356422 12.552788 5.431367 32 H 2.098300 2.150998 6.359235 9.618835 1.081063 33 H 3.229561 2.145893 6.158295 12.254275 3.146784 34 H 3.250517 5.037858 1.919145 8.150498 4.392472 35 H 5.092211 6.131895 3.316542 10.936792 6.148011 36 H 6.942269 8.962401 3.345309 7.701179 8.239084 37 H 6.907657 9.103668 4.065215 5.629612 8.106444 38 H 8.078101 10.301375 5.830418 3.487284 9.112764 39 H 6.611091 8.673629 4.894585 3.488340 7.472506 40 H 5.130392 7.225346 2.532718 5.639957 6.223438 41 H 4.193822 4.563216 4.939019 10.715736 4.594808 42 H 7.114073 6.238927 8.277403 14.914918 7.122737 43 H 6.702386 6.083603 7.437655 14.682643 6.968760 44 H 3.265808 3.955618 4.073587 10.943587 4.121118 45 H 2.526704 4.182793 2.755341 9.188066 3.751008 46 H 5.641404 6.967936 3.005762 9.657765 6.671274 47 H 6.641895 7.925639 3.474285 10.554350 7.748143 48 H 6.091754 6.952443 4.187284 11.339266 6.995717 11 12 13 14 15 11 C 0.000000 12 C 2.526111 0.000000 13 C 3.390083 1.551723 0.000000 14 C 4.798623 2.544381 1.563145 0.000000 15 C 5.896993 3.918835 2.562535 1.535191 0.000000 16 C 5.462319 2.976969 2.526426 1.506957 2.481543 17 C 7.239375 4.809559 4.825372 3.916851 4.664754 18 C 6.685224 4.390665 4.274709 3.672794 4.350926 19 C 10.354388 8.946214 8.921528 8.919576 9.278277 20 C 7.389417 5.361367 5.284314 4.937030 5.489480 21 C 8.365856 6.394148 6.521115 6.142692 6.775454 22 C 9.237659 7.467846 7.585159 7.339910 7.893096 23 C 9.238684 7.656658 7.619314 7.538417 7.943188 24 C 8.364280 6.820669 6.595596 6.599867 6.886473 25 C 7.397253 5.630004 5.344645 5.240331 5.575528 26 C 3.312463 2.515746 1.525533 2.537295 2.997965 27 C 3.737838 3.584265 2.536408 3.620779 3.662185 28 C 4.395769 4.719368 3.806137 4.763480 4.651548 29 C 4.696123 5.076732 4.348490 5.118564 5.091883 30 C 4.359231 4.386323 3.844339 4.417266 4.634535 31 C 3.669023 3.103789 2.557383 3.122914 3.615309 32 H 3.131488 4.464040 5.222423 6.637870 7.639299 33 H 1.080369 2.860680 3.596542 4.874353 5.921178 34 H 4.400406 2.664110 1.930500 2.481503 3.076592 35 H 4.910148 2.738084 2.163753 1.091730 2.153389 36 H 8.162628 5.770855 5.884971 4.952660 5.661207 37 H 8.606647 6.546234 6.809667 6.304876 7.047599 38 H 10.069381 8.325627 8.544068 8.268678 8.870180 39 H 8.614106 7.277360 6.937685 7.076352 7.229647 40 H 6.857460 5.149473 4.633859 4.619509 4.805125 41 H 4.033278 3.830791 2.733395 3.864675 3.815824 42 H 5.526259 6.123681 5.431293 6.168441 6.054697 43 H 5.000064 5.062579 4.689819 5.088920 5.345487 44 H 2.720907 1.089659 2.185037 2.813473 4.225535 45 H 3.297893 1.089277 2.176610 2.737263 4.183072 46 H 6.077995 4.222340 2.783721 2.169272 1.091295 47 H 6.847694 4.710754 3.511958 2.171277 1.091832 48 H 5.883646 4.244787 2.834651 2.176492 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.228428 1.363598 0.000000 19 C 7.737537 6.605315 5.699595 0.000000 20 C 3.598280 2.533110 1.473547 4.226122 0.000000 21 C 4.717392 3.027151 2.500877 3.716497 1.399125 22 C 5.972896 4.402146 3.771653 2.451999 2.418961 23 C 6.320071 5.196208 4.265632 1.433971 2.792152 24 C 5.542444 4.933455 3.763158 2.452125 2.418914 25 C 4.161121 3.753782 2.487161 3.717355 1.398347 26 C 3.869757 6.254613 5.761702 10.287615 6.766883 27 C 4.877142 7.243135 6.561314 10.529446 7.377196 28 C 6.126740 8.530566 7.910043 11.865084 8.754570 29 C 6.576096 8.989526 8.553765 12.909203 9.548789 30 C 5.870381 8.219506 7.962882 12.722055 9.092765 31 C 4.531744 6.862113 6.611913 11.478495 7.764262 32 H 6.784788 7.982687 7.079944 8.873659 7.159564 33 H 5.739831 7.648313 7.229882 11.270542 8.083775 34 H 2.440208 4.189463 3.174658 7.093896 3.779954 35 H 2.120422 4.267400 4.332019 9.797735 5.703042 36 H 3.489515 1.079298 2.205160 6.596897 2.932761 37 H 4.819929 2.742156 2.723826 4.581624 2.158328 38 H 6.858592 5.066138 4.644071 2.672983 3.401439 39 H 6.184618 5.870516 4.631895 2.673281 3.401489 40 H 3.784843 4.022075 2.686943 4.590116 2.148141 41 H 4.899389 7.145139 6.289939 9.774068 6.919515 42 H 7.639248 10.054792 9.629291 13.927142 10.618585 43 H 6.511255 8.776018 8.659604 13.610665 9.864433 44 H 3.388216 5.161703 5.010618 9.857642 6.122532 45 H 2.569288 3.956221 3.546645 8.104541 4.478229 46 H 2.769248 4.791238 4.198224 8.597909 5.102411 47 H 2.684743 4.464090 4.391885 9.448223 5.588066 48 H 3.436902 5.698554 5.407222 10.258178 6.537459 21 22 23 24 25 21 C 0.000000 22 C 1.383540 0.000000 23 C 2.405688 1.398268 0.000000 24 C 2.784333 2.422012 1.397440 0.000000 25 C 2.410274 2.784561 2.405864 1.384448 0.000000 26 C 8.031117 9.070018 9.025098 7.924694 6.718200 27 C 8.701557 9.608389 9.365149 8.151259 7.069031 28 C 10.081708 10.989837 10.724085 9.489246 8.430088 29 C 10.838392 11.845446 11.705937 10.526510 9.386862 30 C 10.316001 11.421948 11.444506 10.360051 9.132746 31 C 8.962508 10.091240 10.173291 9.140099 7.882148 32 H 7.926593 8.364277 8.087476 7.330527 6.835808 33 H 9.086414 10.043889 10.103866 9.213557 8.165710 34 H 5.104236 5.994948 5.838565 4.726232 3.538544 35 H 6.796771 8.065154 8.393645 7.542982 6.170853 36 H 2.929407 4.246329 5.260184 5.271044 4.275029 37 H 1.083881 2.131768 3.383463 3.868007 3.397051 38 H 2.144851 1.083649 2.155169 3.403573 3.868187 39 H 3.868105 3.403727 2.154351 1.083779 2.145878 40 H 3.390944 3.867369 3.388173 2.140545 1.082829 41 H 8.262840 9.055451 8.680594 7.413759 6.432386 42 H 11.915107 12.911415 12.743516 11.543658 10.425467 43 H 11.040344 12.198355 12.304488 11.266724 10.006949 44 H 7.075968 8.227936 8.538962 7.771304 6.543153 45 H 5.408502 6.501606 6.796706 6.085386 4.904283 46 H 6.455597 7.445401 7.325782 6.172726 4.940944 47 H 6.782615 7.941600 8.097428 7.135805 5.821619 48 H 7.837473 8.942645 8.945286 7.838413 6.555185 26 27 28 29 30 26 C 0.000000 27 C 1.392539 0.000000 28 C 2.402419 1.383660 0.000000 29 C 2.823037 2.427191 1.382891 0.000000 30 C 2.441806 2.784357 2.377384 1.389090 0.000000 31 C 1.392762 2.374723 2.713565 2.389443 1.382140 32 H 5.628048 5.616285 6.433862 7.193398 7.203589 33 H 3.163287 3.685429 4.090113 4.080454 3.604669 34 H 3.200440 3.617324 4.999693 5.880613 5.636146 35 H 2.762621 4.037168 4.988986 5.046274 4.094396 36 H 7.309230 8.318828 9.601037 10.030023 9.216218 37 H 8.330716 9.141657 10.507574 11.150329 10.503763 38 H 10.045206 10.629352 12.012540 12.838092 12.368091 39 H 8.148764 8.191363 9.476801 10.606634 10.581565 40 H 5.904901 6.139022 7.478012 8.484511 8.322874 41 H 2.145709 1.081255 2.143918 3.400188 3.865484 42 H 3.905885 3.401564 2.144058 1.083103 2.163093 43 H 3.407308 3.867076 3.375437 2.163456 1.083327 44 H 2.739948 3.988097 4.920425 4.975417 4.040015 45 H 3.461032 4.488833 5.708309 6.129277 5.423329 46 H 3.319198 3.648116 4.727040 5.433190 5.217328 47 H 4.007991 4.723887 5.633671 5.957399 5.405803 48 H 2.672271 3.194606 3.927278 4.236837 3.850972 31 32 33 34 35 31 C 0.000000 32 H 6.468534 0.000000 33 H 3.107838 4.161383 0.000000 34 H 4.434637 5.023333 4.979163 0.000000 35 H 2.828134 7.126758 4.780602 3.483541 0.000000 36 H 7.861490 8.793481 8.576010 5.230127 5.211826 37 H 9.128353 8.387668 9.260338 5.631928 6.806035 38 H 11.021961 9.116435 10.878458 7.017110 8.931175 39 H 9.437431 7.377375 9.489806 5.012465 8.081859 40 H 7.130864 6.476467 7.588158 2.756567 5.633187 41 H 3.363405 5.282121 4.248283 3.182712 4.520904 42 H 3.383798 7.972067 4.844925 6.933390 6.052459 43 H 2.132471 7.989178 4.102835 6.554140 4.563011 44 H 2.799897 5.158689 2.679170 3.644922 2.561739 45 H 4.098797 4.601926 3.784694 2.559430 3.028222 46 H 4.242218 7.414747 6.256518 2.653098 3.060096 47 H 4.429559 8.595962 6.839621 3.881191 2.514483 48 H 3.070161 7.889215 5.749129 3.754707 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.317541 0.000000 38 H 4.708736 2.455989 0.000000 39 H 6.282403 4.951751 4.298252 0.000000 40 H 4.744145 4.292384 4.951004 2.470169 0.000000 41 H 8.221094 8.814229 10.098798 7.351239 5.456368 42 H 11.091289 12.232588 13.909248 11.582767 9.502848 43 H 9.723901 11.144285 13.112612 11.541066 9.239466 44 H 6.057568 7.086405 9.031584 8.286273 6.107926 45 H 4.864863 5.511506 7.317266 6.655486 4.598630 46 H 5.798719 6.885696 8.469399 6.400051 4.062155 47 H 5.350959 6.962975 8.869768 7.555551 5.164343 48 H 6.691638 8.110858 9.929856 8.106177 5.720283 41 42 43 44 45 41 H 0.000000 42 H 4.282666 0.000000 43 H 4.948310 2.524244 0.000000 44 H 4.478880 5.974501 4.513628 0.000000 45 H 4.571744 7.187043 6.069274 1.770135 0.000000 46 H 3.489525 6.386923 6.050900 4.763368 4.411074 47 H 4.892718 6.870544 5.984301 4.909736 4.828569 48 H 3.557535 5.131877 4.545694 4.418375 4.744914 46 47 48 46 H 0.000000 47 H 1.773197 0.000000 48 H 1.772473 1.768163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298872 0.0724719 0.0654964 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5179318978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000280 0.000370 -0.000486 Rot= 1.000000 -0.000014 0.000005 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3605 3355. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827364 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008185 0.000031610 0.000008291 2 9 0.000001774 -0.000014761 -0.000000780 3 9 0.000009538 -0.000003846 -0.000003672 4 8 0.000001659 -0.000015259 -0.000017274 5 7 0.000005721 0.000031241 -0.000018341 6 7 0.000005368 -0.000000772 0.000007211 7 7 0.000002864 0.000026377 -0.000014616 8 7 -0.000020353 -0.000008176 0.000019328 9 7 0.000035360 0.000029166 0.000017634 10 6 -0.000018263 -0.000036457 0.000013275 11 6 0.000017202 -0.000001330 0.000000223 12 6 -0.000006963 -0.000026259 0.000014020 13 6 0.000016879 0.000028480 -0.000017215 14 6 -0.000048999 -0.000033343 -0.000017553 15 6 0.000025325 0.000007531 -0.000002468 16 6 0.000021762 0.000000516 -0.000017984 17 6 0.000000788 -0.000016585 -0.000027232 18 6 0.000011861 0.000008365 0.000012428 19 6 -0.000055372 -0.000069560 -0.000024054 20 6 0.000002194 0.000001290 0.000005516 21 6 -0.000005404 -0.000003363 -0.000020608 22 6 0.000027466 -0.000009890 0.000011801 23 6 0.000007493 0.000035331 0.000006512 24 6 0.000017845 -0.000008812 0.000014858 25 6 -0.000019323 0.000006739 0.000001547 26 6 -0.000021855 0.000004169 0.000020502 27 6 -0.000005419 0.000009975 -0.000011136 28 6 0.000005938 -0.000001573 0.000020006 29 6 -0.000018126 -0.000001333 0.000004322 30 6 0.000004136 0.000004183 -0.000015847 31 6 0.000010796 -0.000003545 0.000035065 32 1 0.000000566 0.000000624 -0.000003038 33 1 -0.000009207 -0.000001104 0.000007094 34 1 0.000013944 0.000011147 0.000007403 35 1 -0.000003877 -0.000000119 0.000001434 36 1 0.000002407 -0.000000755 -0.000003942 37 1 0.000001991 -0.000003860 -0.000003891 38 1 0.000004301 -0.000000597 -0.000006868 39 1 -0.000007354 0.000002777 0.000004276 40 1 -0.000008172 0.000000895 0.000001230 41 1 0.000006994 -0.000005955 -0.000003290 42 1 0.000000766 0.000002088 -0.000002220 43 1 0.000004249 0.000000797 0.000000732 44 1 0.000010476 0.000002216 -0.000005931 45 1 0.000001477 0.000014418 0.000000960 46 1 -0.000010632 -0.000002696 -0.000005391 47 1 -0.000008860 0.000001088 -0.000000763 48 1 -0.000002778 0.000008929 0.000008448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069560 RMS 0.000015906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080235 RMS 0.000010556 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.59D-07 DEPred=-5.67D-07 R= 6.34D-01 Trust test= 6.34D-01 RLast= 7.13D-03 DXMaxT set to 1.01D-01 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00302 0.00335 0.00739 0.00958 Eigenvalues --- 0.01046 0.01115 0.01292 0.01564 0.01611 Eigenvalues --- 0.01811 0.01816 0.01973 0.02116 0.02126 Eigenvalues --- 0.02153 0.02181 0.02185 0.02212 0.02213 Eigenvalues --- 0.02227 0.02228 0.02238 0.02244 0.02249 Eigenvalues --- 0.02263 0.02270 0.02277 0.02291 0.02302 Eigenvalues --- 0.02325 0.02401 0.02487 0.02528 0.02574 Eigenvalues --- 0.03083 0.04417 0.04550 0.04802 0.05133 Eigenvalues --- 0.05403 0.05538 0.05616 0.05840 0.06026 Eigenvalues --- 0.06931 0.08032 0.08431 0.09602 0.12751 Eigenvalues --- 0.15637 0.15837 0.15975 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16020 0.16135 0.16353 0.17318 Eigenvalues --- 0.18669 0.19246 0.20869 0.21956 0.22032 Eigenvalues --- 0.22352 0.22890 0.23192 0.23499 0.23712 Eigenvalues --- 0.23787 0.24353 0.24661 0.24929 0.24993 Eigenvalues --- 0.24995 0.25017 0.25188 0.25355 0.25851 Eigenvalues --- 0.26436 0.27774 0.28977 0.29637 0.30560 Eigenvalues --- 0.30758 0.32791 0.33550 0.34575 0.34645 Eigenvalues --- 0.34697 0.34747 0.34945 0.35044 0.35386 Eigenvalues --- 0.35468 0.35533 0.35576 0.35596 0.35614 Eigenvalues --- 0.35650 0.35839 0.35932 0.36100 0.36299 Eigenvalues --- 0.38360 0.40292 0.40423 0.42177 0.42795 Eigenvalues --- 0.43330 0.43512 0.44333 0.46079 0.46587 Eigenvalues --- 0.47033 0.47088 0.47238 0.47322 0.47687 Eigenvalues --- 0.48209 0.48571 0.49362 0.50535 0.52358 Eigenvalues --- 0.52431 0.53303 0.54069 0.55956 0.60218 Eigenvalues --- 0.64531 0.65054 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.98364212D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96863 0.30301 -0.07672 -0.09133 -0.07080 RFO-DIIS coefs: -0.06056 0.01474 0.00635 0.00359 0.00309 Iteration 1 RMS(Cart)= 0.00156145 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27779 0.00000 -0.00006 0.00004 -0.00002 3.27776 R2 3.24731 0.00000 0.00000 -0.00001 -0.00001 3.24730 R3 2.56428 -0.00001 0.00003 -0.00003 0.00001 2.56429 R4 2.54417 0.00001 -0.00005 0.00004 -0.00001 2.54416 R5 2.65927 0.00001 -0.00011 0.00012 0.00001 2.65928 R6 1.84686 -0.00000 -0.00001 -0.00000 -0.00002 1.84684 R7 2.55584 -0.00000 0.00003 -0.00007 -0.00004 2.55580 R8 2.53896 -0.00000 -0.00000 0.00004 0.00003 2.53900 R9 2.73851 0.00001 -0.00004 0.00006 0.00002 2.73853 R10 2.48982 -0.00002 0.00003 -0.00004 -0.00001 2.48981 R11 2.56690 0.00002 -0.00002 0.00007 0.00005 2.56694 R12 2.49351 -0.00000 0.00004 -0.00006 -0.00002 2.49348 R13 2.45791 0.00001 0.00004 0.00001 0.00005 2.45796 R14 2.61096 0.00000 -0.00000 -0.00001 -0.00001 2.61094 R15 2.18716 0.00002 -0.00000 0.00003 0.00002 2.18719 R16 2.04291 -0.00000 0.00002 -0.00003 -0.00001 2.04291 R17 2.04160 0.00000 0.00001 -0.00001 -0.00000 2.04160 R18 2.93233 0.00001 0.00001 0.00003 0.00004 2.93237 R19 2.05916 -0.00000 -0.00002 -0.00001 -0.00003 2.05913 R20 2.05844 -0.00000 0.00000 -0.00001 -0.00001 2.05843 R21 2.95392 0.00004 0.00005 0.00010 0.00015 2.95406 R22 2.88284 -0.00004 0.00010 -0.00012 -0.00003 2.88281 R23 2.90109 -0.00001 -0.00000 -0.00001 -0.00002 2.90108 R24 2.84774 0.00000 0.00007 -0.00010 -0.00003 2.84771 R25 2.06307 0.00000 -0.00001 -0.00002 -0.00003 2.06304 R26 2.06225 -0.00001 -0.00000 -0.00001 -0.00001 2.06223 R27 2.06326 0.00001 -0.00002 0.00001 -0.00001 2.06326 R28 2.06214 -0.00001 0.00002 -0.00003 -0.00001 2.06213 R29 2.57683 -0.00000 -0.00000 0.00001 0.00001 2.57683 R30 2.03958 -0.00000 0.00001 -0.00001 -0.00000 2.03957 R31 2.78460 0.00002 -0.00002 0.00006 0.00004 2.78464 R32 2.70981 -0.00000 -0.00002 -0.00002 -0.00004 2.70977 R33 2.64396 -0.00001 0.00003 -0.00001 0.00002 2.64398 R34 2.64249 -0.00002 0.00004 -0.00002 0.00002 2.64252 R35 2.61451 0.00002 -0.00005 0.00006 0.00001 2.61452 R36 2.04824 -0.00000 0.00000 -0.00002 -0.00002 2.04822 R37 2.64234 -0.00002 0.00005 -0.00004 0.00002 2.64236 R38 2.04780 -0.00001 0.00001 -0.00002 -0.00001 2.04779 R39 2.64078 -0.00001 0.00002 -0.00001 0.00001 2.64079 R40 2.61623 0.00002 -0.00004 0.00005 0.00001 2.61624 R41 2.04805 -0.00001 0.00002 -0.00003 -0.00001 2.04804 R42 2.04625 -0.00000 0.00000 -0.00001 -0.00001 2.04624 R43 2.63152 0.00000 -0.00000 0.00001 0.00001 2.63153 R44 2.63194 -0.00003 0.00002 -0.00007 -0.00005 2.63189 R45 2.61474 -0.00002 0.00004 -0.00004 -0.00000 2.61474 R46 2.04328 0.00001 -0.00001 0.00002 0.00001 2.04329 R47 2.61329 0.00001 0.00000 0.00002 0.00003 2.61331 R48 2.62500 -0.00000 -0.00000 -0.00002 -0.00002 2.62498 R49 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R50 2.61187 0.00001 -0.00003 0.00003 0.00001 2.61187 R51 2.04719 -0.00000 0.00000 -0.00001 -0.00001 2.04718 A1 1.56253 -0.00000 0.00009 -0.00010 -0.00002 1.56251 A2 1.86264 0.00001 -0.00021 0.00035 0.00014 1.86278 A3 1.90971 0.00001 -0.00013 0.00017 0.00004 1.90975 A4 2.11326 -0.00002 0.00025 -0.00025 0.00000 2.11326 A5 2.25990 0.00001 -0.00010 0.00008 -0.00003 2.25987 A6 1.79155 -0.00001 0.00026 -0.00030 -0.00005 1.79151 A7 1.78802 -0.00001 0.00021 -0.00025 -0.00004 1.78797 A8 1.96041 0.00001 -0.00001 -0.00001 -0.00002 1.96039 A9 2.00634 0.00001 -0.00029 0.00034 0.00005 2.00639 A10 2.12460 -0.00000 0.00013 -0.00016 -0.00003 2.12456 A11 2.15222 -0.00001 0.00016 -0.00018 -0.00002 2.15220 A12 1.92915 0.00000 -0.00004 0.00004 -0.00000 1.92915 A13 2.14587 -0.00001 -0.00003 -0.00005 -0.00007 2.14579 A14 2.20813 0.00001 0.00007 0.00001 0.00008 2.20820 A15 1.96759 0.00001 -0.00008 0.00009 0.00000 1.96759 A16 1.89753 -0.00001 -0.00004 -0.00006 -0.00010 1.89743 A17 1.85708 -0.00000 0.00020 -0.00007 0.00013 1.85721 A18 1.92698 -0.00000 -0.00007 0.00002 -0.00005 1.92693 A19 1.91579 0.00001 0.00005 0.00003 0.00008 1.91587 A20 1.89646 0.00000 -0.00005 -0.00001 -0.00006 1.89640 A21 1.91504 -0.00000 0.00004 0.00003 0.00008 1.91512 A22 1.92457 0.00002 -0.00003 0.00008 0.00005 1.92463 A23 1.86993 -0.00000 0.00002 0.00003 0.00005 1.86998 A24 1.91185 0.00001 0.00006 -0.00003 0.00003 1.91188 A25 1.91416 -0.00000 -0.00002 -0.00010 -0.00012 1.91404 A26 1.92791 -0.00002 -0.00007 -0.00002 -0.00009 1.92782 A27 1.94769 -0.00001 -0.00012 0.00008 -0.00004 1.94765 A28 1.93281 0.00001 0.00008 -0.00018 -0.00010 1.93270 A29 1.88244 -0.00000 -0.00002 0.00007 0.00005 1.88250 A30 1.90789 0.00001 0.00003 0.00013 0.00016 1.90805 A31 1.90149 -0.00000 -0.00004 -0.00000 -0.00004 1.90145 A32 1.89027 -0.00001 0.00007 -0.00011 -0.00004 1.89023 A33 1.92368 0.00002 -0.00008 0.00019 0.00011 1.92379 A34 1.92589 -0.00000 0.00001 -0.00005 -0.00004 1.92585 A35 1.93374 -0.00002 0.00005 -0.00013 -0.00008 1.93365 A36 1.89592 -0.00000 0.00001 -0.00000 0.00001 1.89593 A37 1.89555 0.00000 -0.00001 0.00004 0.00003 1.89558 A38 1.88811 0.00000 0.00003 -0.00005 -0.00002 1.88810 A39 1.98332 -0.00001 -0.00006 0.00007 0.00002 1.98334 A40 2.14219 -0.00003 0.00023 -0.00018 0.00005 2.14224 A41 2.15730 0.00004 -0.00017 0.00010 -0.00007 2.15723 A42 1.92815 0.00002 -0.00010 0.00013 0.00003 1.92817 A43 2.10943 -0.00001 0.00004 -0.00006 -0.00003 2.10940 A44 2.24540 -0.00001 0.00006 -0.00007 -0.00000 2.24540 A45 1.99030 -0.00002 0.00007 -0.00008 -0.00001 1.99028 A46 2.08636 0.00001 -0.00004 0.00006 0.00002 2.08638 A47 2.20646 0.00000 -0.00003 0.00002 -0.00001 2.20645 A48 2.11236 0.00001 -0.00002 0.00005 0.00003 2.11239 A49 2.09404 -0.00000 -0.00003 0.00001 -0.00002 2.09402 A50 2.07679 -0.00001 0.00005 -0.00006 -0.00001 2.07678 A51 2.10754 0.00001 -0.00003 0.00003 0.00001 2.10754 A52 2.09803 -0.00001 0.00003 -0.00003 0.00000 2.09803 A53 2.07748 -0.00000 -0.00001 -0.00000 -0.00001 2.07748 A54 2.08946 0.00000 -0.00002 -0.00000 -0.00002 2.08944 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-1.10907 D62 0.98129 -0.00000 -0.00010 0.00033 0.00023 0.98152 D63 2.38788 -0.00001 -0.00131 0.00005 -0.00126 2.38662 D64 -0.78524 -0.00001 -0.00097 -0.00030 -0.00127 -0.78651 D65 -1.74247 -0.00000 -0.00139 0.00013 -0.00126 -1.74374 D66 1.36760 -0.00001 -0.00105 -0.00023 -0.00127 1.36633 D67 0.32708 -0.00001 -0.00138 0.00014 -0.00124 0.32584 D68 -2.84603 -0.00001 -0.00104 -0.00021 -0.00125 -2.84729 D69 -0.01226 -0.00001 -0.00021 0.00030 0.00009 -0.01217 D70 -3.14099 -0.00001 -0.00011 0.00021 0.00010 -3.14088 D71 3.10687 -0.00000 -0.00013 0.00009 -0.00004 3.10683 D72 -0.02186 0.00000 -0.00003 0.00000 -0.00002 -0.02188 D73 2.84284 0.00001 0.00019 0.00016 0.00035 2.84319 D74 -0.30040 0.00000 0.00019 0.00015 0.00034 -0.30007 D75 -0.31226 0.00000 0.00008 0.00026 0.00034 -0.31192 D76 2.82768 -0.00000 0.00008 0.00024 0.00032 2.82801 D77 3.12961 0.00000 -0.00002 0.00003 0.00001 3.12962 D78 -0.02958 0.00000 -0.00001 0.00005 0.00004 -0.02954 D79 -0.01035 0.00000 -0.00002 0.00005 0.00003 -0.01032 D80 3.11364 0.00000 -0.00001 0.00006 0.00006 3.11370 D81 -3.13284 -0.00000 0.00001 -0.00001 -0.00000 -3.13284 D82 0.00084 -0.00000 0.00001 -0.00002 -0.00002 0.00082 D83 0.00714 -0.00000 0.00001 -0.00002 -0.00002 0.00712 D84 3.14081 -0.00000 0.00001 -0.00004 -0.00003 3.14078 D85 0.00663 -0.00000 0.00001 -0.00005 -0.00004 0.00659 D86 3.13917 -0.00000 0.00003 -0.00002 0.00001 3.13918 D87 -3.11756 -0.00000 0.00000 -0.00007 -0.00007 -3.11763 D88 0.01497 -0.00000 0.00002 -0.00003 -0.00002 0.01496 D89 3.13848 0.00000 0.00004 0.00005 0.00009 3.13857 D90 0.00039 0.00000 0.00001 0.00004 0.00004 0.00043 D91 0.00592 0.00000 0.00002 0.00001 0.00004 0.00596 D92 -3.13217 0.00000 -0.00001 0.00000 -0.00001 -3.13218 D93 3.14154 -0.00000 -0.00005 -0.00003 -0.00008 3.14146 D94 0.00336 -0.00000 -0.00003 -0.00001 -0.00005 0.00331 D95 -0.00355 -0.00000 -0.00002 -0.00002 -0.00003 -0.00358 D96 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 0.00000 0.00001 0.00001 0.00002 -0.00026 D98 -3.13392 0.00000 0.00001 0.00002 0.00004 -3.13388 D99 3.13790 -0.00000 -0.00001 -0.00000 -0.00001 3.13789 D100 0.00426 0.00000 -0.00001 0.00001 0.00000 0.00426 D101 -3.12674 0.00000 -0.00016 0.00010 -0.00006 -3.12680 D102 0.01487 0.00000 -0.00020 0.00019 -0.00000 0.01487 D103 0.00023 0.00000 0.00011 -0.00010 0.00001 0.00024 D104 -3.14135 0.00000 0.00007 -0.00001 0.00006 -3.14128 D105 -0.01156 -0.00001 0.00006 -0.00010 -0.00003 -0.01159 D106 3.12673 0.00000 0.00014 -0.00004 0.00009 3.12682 D107 -3.13826 -0.00001 -0.00021 0.00011 -0.00010 -3.13836 D108 0.00002 0.00000 -0.00013 0.00016 0.00003 0.00005 D109 3.14088 -0.00000 -0.00005 0.00006 0.00001 3.14089 D110 -0.00030 -0.00000 0.00001 -0.00007 -0.00006 -0.00036 D111 -0.00072 -0.00000 -0.00001 -0.00004 -0.00005 -0.00077 D112 3.14128 -0.00000 0.00005 -0.00016 -0.00012 3.14116 D113 -3.14108 0.00000 -0.00005 0.00006 0.00001 -3.14107 D114 0.00053 -0.00000 0.00005 -0.00008 -0.00003 0.00050 D115 0.00010 0.00000 -0.00010 0.00019 0.00008 0.00018 D116 -3.14147 0.00000 -0.00001 0.00004 0.00004 -3.14144 D117 0.00015 -0.00000 0.00008 -0.00013 -0.00005 0.00011 D118 -3.14098 0.00000 0.00012 -0.00015 -0.00003 -3.14101 D119 -3.14146 0.00000 -0.00002 0.00001 -0.00000 -3.14146 D120 0.00060 0.00000 0.00002 -0.00000 0.00001 0.00061 D121 3.13811 0.00001 0.00011 0.00001 0.00012 3.13823 D122 -0.00022 -0.00000 0.00004 -0.00004 -0.00000 -0.00022 D123 -0.00394 0.00001 0.00008 0.00003 0.00010 -0.00383 D124 3.14092 -0.00000 0.00000 -0.00002 -0.00002 3.14090 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006574 0.000006 NO RMS Displacement 0.001562 0.000004 NO Predicted change in Energy=-1.944180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978168 7.926448 6.673662 2 9 0 -1.989309 10.818907 2.821738 3 9 0 2.367906 9.376197 -0.054596 4 8 0 1.084605 8.418650 4.470499 5 7 0 1.125728 11.197640 5.089350 6 7 0 2.142805 10.919328 5.936272 7 7 0 2.701971 12.623191 4.566734 8 7 0 -0.492495 7.381386 6.489816 9 7 0 3.769777 4.255078 11.989539 10 6 0 3.059833 11.797405 5.584170 11 6 0 1.480253 12.212814 4.283783 12 6 0 -0.101933 10.428081 5.116070 13 6 0 -0.055001 9.191413 4.179927 14 6 0 -1.351122 8.339282 4.373862 15 6 0 -1.368590 7.117849 3.444032 16 6 0 -1.478543 7.879636 5.803325 17 6 0 -2.193821 7.228995 8.034268 18 6 0 -0.874603 7.012733 7.765374 19 6 0 2.985223 4.722028 11.278184 20 6 0 0.120966 6.429710 8.682070 21 6 0 -0.114024 6.372241 10.060133 22 6 0 0.818630 5.810820 10.914044 23 6 0 2.013777 5.301545 10.396896 24 6 0 2.263833 5.360608 9.023276 25 6 0 1.321916 5.921194 8.177551 26 6 0 0.069986 9.649400 2.730157 27 6 0 1.179183 9.295024 1.966430 28 6 0 1.283616 9.734390 0.658545 29 6 0 0.320746 10.524757 0.058022 30 6 0 -0.791120 10.885508 0.808461 31 6 0 -0.892868 10.445597 2.114772 32 1 0 4.018145 11.849200 6.081810 33 1 0 0.825508 12.617486 3.525665 34 1 0 0.912461 7.973096 5.323129 35 1 0 -2.207614 8.974714 4.140427 36 1 0 -2.744021 7.003327 8.934952 37 1 0 -1.026670 6.783875 10.475361 38 1 0 0.629684 5.772348 11.980394 39 1 0 3.190691 4.965577 8.623961 40 1 0 1.510291 5.961606 7.112006 41 1 0 1.954232 8.677681 2.399230 42 1 0 0.441092 10.847243 -0.968938 43 1 0 -1.579660 11.502343 0.394569 44 1 0 -0.929941 11.081089 4.841646 45 1 0 -0.240076 10.104748 6.147033 46 1 0 -0.486350 6.499300 3.617116 47 1 0 -2.259452 6.513866 3.627499 48 1 0 -1.376836 7.427652 2.397734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917467 0.000000 3 F 8.715030 5.416644 0.000000 4 O 4.647829 4.234216 4.800025 0.000000 5 N 5.482035 3.871557 5.596503 2.847359 0.000000 6 N 5.977076 5.175400 6.190511 3.085720 1.352472 7 N 7.665672 5.320579 5.657850 4.505918 2.188576 8 N 2.551365 5.245168 7.415557 2.764200 4.375356 9 N 9.341962 12.660943 13.162534 9.004524 10.139170 10 C 7.254568 5.838007 6.175492 4.069124 2.084545 11 C 6.630383 4.014774 5.258884 3.819304 1.343579 12 C 4.117887 2.996480 5.826007 2.421249 1.449167 13 C 4.045214 2.869662 4.882193 1.407230 2.499224 14 C 2.847243 2.994146 5.875169 2.438935 3.849276 15 C 3.697984 3.803995 5.594814 2.960386 5.057014 16 C 1.734518 4.217826 7.165899 2.938824 4.277983 17 C 1.718397 6.332438 9.531504 4.986363 5.953326 18 C 2.540019 6.337907 8.789299 4.083051 5.354986 19 C 8.187304 11.551163 12.266795 7.976336 9.148384 20 C 3.984791 7.619829 9.489987 4.756239 6.053952 21 C 4.699687 8.699649 10.839349 6.071945 7.037765 22 C 6.072264 9.922241 11.637149 6.956349 7.939723 23 C 6.758113 10.190633 11.223275 6.760318 7.982645 24 C 6.291486 9.292003 9.926911 5.609812 7.130358 25 C 4.977293 7.977251 8.988848 4.476142 6.116891 26 C 5.273618 2.369985 3.620763 2.360717 3.012877 27 C 6.427644 3.618440 2.346103 2.654682 3.657244 28 C 7.590329 4.070334 1.346313 4.037545 4.668840 29 C 7.835863 3.614001 2.350051 4.948648 5.139556 30 C 6.923858 2.343795 3.605875 4.797317 4.700824 31 C 5.610532 1.356962 4.059854 3.683525 3.672658 32 H 8.042803 6.912241 6.818688 4.792771 3.126593 33 H 6.810557 3.413736 5.069834 4.311620 2.133355 34 H 4.118630 4.772407 5.745167 0.977308 3.240034 35 H 2.847787 2.277641 6.220515 3.355125 4.117405 36 H 2.453652 7.245663 10.610104 6.049204 6.881561 37 H 4.423429 8.705521 11.363242 6.571784 7.288570 38 H 6.768910 10.779975 12.682671 7.975488 8.784438 39 H 7.115142 9.734457 9.769744 5.797462 7.456283 40 H 4.919249 7.365254 7.984681 3.632607 5.626285 41 H 6.569908 4.507202 2.584630 2.261305 3.778010 42 H 8.867453 4.502985 2.590870 5.991631 6.106911 43 H 7.360018 2.554613 4.506165 5.763737 5.427056 44 H 4.183692 2.295872 6.144562 3.359275 2.073817 45 H 3.538287 3.824582 6.767021 2.721851 2.044145 46 H 4.193851 4.642253 5.468526 2.622988 5.180798 47 H 3.433810 4.388121 6.569871 3.939742 5.961057 48 H 4.593106 3.472105 4.881992 3.367064 5.265020 6 7 8 9 10 6 N 0.000000 7 N 2.256424 0.000000 8 N 4.446150 6.432680 0.000000 9 N 9.148842 11.236706 7.628088 0.000000 10 C 1.317549 1.358368 5.739377 9.920658 0.000000 11 C 2.200637 1.319495 5.665776 11.311329 2.087737 12 C 2.439857 3.603076 3.364828 10.017019 3.477201 13 C 3.301635 4.419006 2.967016 9.999319 4.297125 14 C 4.615766 5.900563 2.476300 10.045042 5.734107 15 C 5.743901 6.938208 3.180218 10.374197 6.788915 16 C 4.729859 6.442606 1.300697 8.885467 5.999483 17 C 6.068482 8.067833 2.302839 7.749377 7.380666 18 C 5.264205 7.382441 1.381652 6.857003 6.567384 19 C 8.225097 10.370736 6.488079 1.157408 9.082308 20 C 5.637722 7.871263 2.467387 5.383512 6.859014 21 C 6.540299 8.785308 3.729448 4.825857 7.716217 22 C 7.254551 9.499669 4.874374 3.505180 8.322845 23 C 7.174490 9.384610 5.086494 2.591359 8.151857 24 C 6.359530 8.532166 4.254329 3.505535 7.341214 25 C 5.538821 7.736880 2.876230 4.826926 6.654009 26 C 4.023490 4.375362 4.426658 11.336812 4.658165 27 C 4.396200 4.489672 5.188211 11.514119 4.784015 28 C 5.476923 5.062691 6.534134 12.829469 5.627856 29 C 6.166800 5.513814 7.204867 13.912792 6.297662 30 C 5.907919 5.417181 6.681754 13.776099 6.202322 31 C 4.903427 4.865892 5.356369 12.552841 5.430281 32 H 2.098272 2.151007 6.361895 9.624637 1.081060 33 H 3.229557 2.145919 6.159551 12.257069 3.146773 34 H 3.251150 5.039629 1.919682 8.150395 4.393710 35 H 5.092419 6.131652 3.316617 10.936760 6.148006 36 H 6.943214 8.962312 3.345294 7.701490 8.239882 37 H 6.910201 9.105616 4.065333 5.629694 8.109176 38 H 8.081606 10.304891 5.830501 3.487460 9.116941 39 H 6.615806 8.679803 4.894545 3.488161 7.478725 40 H 5.134339 7.230161 2.532597 5.639844 6.228315 41 H 4.191803 4.563358 4.939610 10.715860 4.593351 42 H 7.112169 6.237726 8.277484 14.915056 7.120663 43 H 6.701278 6.082403 7.437489 14.682733 6.967346 44 H 3.265906 3.955306 4.073773 10.944138 4.121013 45 H 2.527070 4.182768 2.756431 9.188712 3.751174 46 H 5.641595 6.969161 3.005082 9.656533 6.671928 47 H 6.642169 7.926017 3.473843 10.553551 7.748493 48 H 6.091053 6.952327 4.186804 11.338235 6.995152 11 12 13 14 15 11 C 0.000000 12 C 2.526121 0.000000 13 C 3.390672 1.551746 0.000000 14 C 4.798860 2.544490 1.563224 0.000000 15 C 5.897437 3.918899 2.562562 1.535183 0.000000 16 C 5.462592 2.976902 2.526391 1.506942 2.481667 17 C 7.239021 4.808953 4.825100 3.916817 4.665150 18 C 6.686380 4.390950 4.274790 3.672759 4.350755 19 C 10.358497 8.947693 8.922086 8.919533 9.277368 20 C 7.391677 5.362183 5.284625 4.937019 5.489021 21 C 8.367810 6.394821 6.521353 6.142747 6.775150 22 C 9.240327 7.468804 7.585511 7.339954 7.892612 23 C 9.242319 7.657985 7.619818 7.538390 7.942397 24 C 8.368365 6.822199 6.596218 6.599807 6.885518 25 C 7.400743 5.631345 5.345207 5.240261 5.574675 26 C 3.312657 2.515647 1.525518 2.537267 2.997978 27 C 3.738217 3.584035 2.536437 3.620997 3.662588 28 C 4.395862 4.719161 3.806159 4.763586 4.651820 29 C 4.695855 5.076599 4.348459 5.118391 5.091753 30 C 4.358754 4.386310 3.844296 4.416895 4.634109 31 C 3.668701 3.103817 2.557316 3.122507 3.614852 32 H 3.131456 4.463998 5.222213 6.638196 7.639403 33 H 1.080366 2.860600 3.597406 4.874443 5.921718 34 H 4.402027 2.664361 1.930593 2.481735 3.076629 35 H 4.909808 2.738257 2.163854 1.091716 2.153341 36 H 8.161901 5.770046 5.884626 4.952624 5.661725 37 H 8.607769 6.546554 6.809763 6.304986 7.047555 38 H 10.071788 8.326468 8.544360 8.268741 8.869777 39 H 8.618886 7.279122 6.938418 7.076248 7.228484 40 H 6.861294 5.150964 4.634531 4.619357 4.804049 41 H 4.034025 3.830527 2.733462 3.865107 3.816521 42 H 5.525913 6.123552 5.431269 6.168258 6.054555 43 H 4.999381 5.062636 4.689767 5.088414 5.344864 44 H 2.720487 1.089645 2.185010 2.813134 4.225282 45 H 3.297754 1.089272 2.176682 2.737778 4.183459 46 H 6.079162 4.222554 2.783934 2.169338 1.091287 47 H 6.847928 4.710819 3.511985 2.171236 1.091829 48 H 5.883699 4.244679 2.834486 2.176422 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431474 0.000000 18 C 2.228430 1.363602 0.000000 19 C 7.737555 6.605328 5.699597 0.000000 20 C 3.598317 2.533129 1.473568 4.226103 0.000000 21 C 4.717474 3.027162 2.500925 3.716474 1.399136 22 C 5.972977 4.402180 3.771704 2.451976 2.418981 23 C 6.320106 5.196244 4.265654 1.433951 2.792153 24 C 5.542469 4.933527 3.763192 2.452100 2.418942 25 C 4.161131 3.753836 2.487176 3.717325 1.398359 26 C 3.869673 6.254341 5.761743 10.288166 6.767146 27 C 4.877355 7.243224 6.561604 10.530091 7.377646 28 C 6.126859 8.530584 7.910269 11.865747 8.754976 29 C 6.575912 8.989194 8.553739 12.909808 9.549006 30 C 5.869965 8.218878 7.962663 12.722592 9.092841 31 C 4.531291 6.861447 6.611672 11.478978 7.764316 32 H 6.785910 7.984167 7.082711 8.880643 7.163814 33 H 5.739652 7.647202 7.230406 11.274048 8.085386 34 H 2.440538 4.189625 3.174974 7.094255 3.780342 35 H 2.120370 4.267285 4.332035 9.797880 5.703144 36 H 3.489476 1.079295 2.205159 6.596916 2.932770 37 H 4.820041 2.742135 2.723881 4.581596 2.158332 38 H 6.858678 5.066154 4.644118 2.672982 3.401450 39 H 6.184616 5.870585 4.631915 2.673281 3.401511 40 H 3.784787 4.022100 2.686908 4.590099 2.148126 41 H 4.899865 7.145537 6.290458 9.774761 6.920138 42 H 7.639060 10.054462 9.629264 13.927772 10.618805 43 H 6.510674 8.775176 8.659242 13.611168 9.864401 44 H 3.387490 5.160316 5.010267 9.858762 6.122792 45 H 2.569641 3.955848 3.547141 8.105858 4.479137 46 H 2.769348 4.791571 4.197905 8.596655 5.101709 47 H 2.685027 4.464901 4.391889 9.447236 5.587680 48 H 3.436959 5.698899 5.407029 10.257209 6.536985 21 22 23 24 25 21 C 0.000000 22 C 1.383547 0.000000 23 C 2.405688 1.398277 0.000000 24 C 2.784364 2.422046 1.397444 0.000000 25 C 2.410287 2.784578 2.405853 1.384455 0.000000 26 C 8.031325 9.070346 9.025578 7.925279 6.718702 27 C 8.701900 9.608823 9.365745 8.152004 7.069733 28 C 10.082028 10.990263 10.724679 9.489970 8.430740 29 C 10.838572 11.845772 11.706435 10.527099 9.387326 30 C 10.316079 11.422196 11.444920 10.360524 9.133063 31 C 8.962566 10.091461 10.173664 9.140531 7.882435 32 H 7.930886 8.369553 8.093779 7.337007 6.841275 33 H 9.087633 10.045840 10.106869 9.217092 8.168647 34 H 5.104470 5.995212 5.838938 4.726774 3.539164 35 H 6.796977 8.065374 8.393790 7.543064 6.170894 36 H 2.929366 4.246335 5.260227 5.271142 4.275105 37 H 1.083872 2.131763 3.383456 3.868030 3.397058 38 H 2.144849 1.083644 2.155188 3.403605 3.868198 39 H 3.868131 3.403761 2.154368 1.083775 2.145881 40 H 3.390940 3.867379 3.388168 2.140555 1.082822 41 H 8.263303 9.055967 8.681274 7.414635 6.433276 42 H 11.915292 12.911752 12.744029 11.544258 10.425932 43 H 11.040342 12.198548 12.304846 11.267118 10.007156 44 H 7.076127 8.228442 8.539872 7.772396 6.543978 45 H 5.409237 6.502543 6.797937 6.086806 4.905604 46 H 6.455017 7.444605 7.324662 6.171442 4.939798 47 H 6.782456 7.941197 8.096601 7.134741 5.820691 48 H 7.837152 8.942134 8.944450 7.837407 6.554309 26 27 28 29 30 26 C 0.000000 27 C 1.392544 0.000000 28 C 2.402435 1.383659 0.000000 29 C 2.823019 2.427175 1.382905 0.000000 30 C 2.441799 2.784354 2.377410 1.389081 0.000000 31 C 1.392737 2.374703 2.713575 2.389423 1.382144 32 H 5.626780 5.614256 6.431319 7.191031 7.201801 33 H 3.164361 3.687147 4.091758 4.081526 3.605057 34 H 3.200510 3.617466 4.999826 5.880685 5.636183 35 H 2.762522 4.037234 4.988918 5.045917 4.093848 36 H 7.308887 8.318877 9.601015 10.029614 9.215477 37 H 8.330790 9.141858 10.507751 11.150367 10.503706 38 H 10.045481 10.629707 12.012896 12.838372 12.368314 39 H 8.149473 8.192252 9.477677 10.607374 10.582176 40 H 5.905498 6.139891 7.478799 8.485049 8.323220 41 H 2.145724 1.081262 2.143908 3.400179 3.865489 42 H 3.905874 3.401550 2.144059 1.083109 2.163090 43 H 3.407301 3.867068 3.375454 2.163441 1.083322 44 H 2.740068 3.988145 4.920545 4.975619 4.040310 45 H 3.461000 4.488585 5.708091 6.129192 5.423430 46 H 3.319538 3.648950 4.727761 5.433494 5.217303 47 H 4.007877 4.724215 5.633808 5.956999 5.405019 48 H 2.672071 3.194736 3.927318 4.236519 3.850405 31 32 33 34 35 31 C 0.000000 32 H 6.467267 0.000000 33 H 3.108141 4.161378 0.000000 34 H 4.434640 5.024445 4.980843 0.000000 35 H 2.827603 7.126831 4.779912 3.483805 0.000000 36 H 7.860716 8.794874 8.574422 5.230257 5.211676 37 H 9.128284 8.391125 9.260662 5.632048 6.806305 38 H 11.022156 9.121574 10.880106 7.017296 8.931433 39 H 9.437988 7.384543 9.494126 5.013082 8.081890 40 H 7.131178 6.481851 7.591542 2.757458 5.633109 41 H 3.363393 5.280120 4.250286 3.182909 4.521168 42 H 3.383789 7.969458 4.845925 6.933470 6.052076 43 H 2.132485 7.987517 4.102699 6.554156 4.562312 44 H 2.800191 5.158639 2.678419 3.644982 2.561440 45 H 4.098957 4.602154 3.784296 2.559512 3.028969 46 H 4.242116 7.415296 6.257918 2.653154 3.060111 47 H 4.428815 8.596375 6.839703 3.881437 2.514270 48 H 3.069574 7.888493 5.749515 3.754508 2.473979 36 37 38 39 40 36 H 0.000000 37 H 2.317393 0.000000 38 H 4.708706 2.455977 0.000000 39 H 6.282512 4.951770 4.298289 0.000000 40 H 4.744206 4.292372 4.951009 2.470187 0.000000 41 H 8.221479 8.814543 10.099213 7.352267 5.457509 42 H 11.090882 12.232630 13.909541 11.583522 9.503383 43 H 9.722913 11.144151 13.112795 11.541596 9.239671 44 H 6.055922 7.086194 9.031993 8.287642 6.108877 45 H 4.864262 5.511928 7.318079 6.657058 4.600063 46 H 5.799182 6.885380 8.468673 6.398549 4.060782 47 H 5.351957 6.963180 8.869488 7.554197 5.163114 48 H 6.692120 8.110803 9.929428 8.104938 5.719192 41 42 43 44 45 41 H 0.000000 42 H 4.282656 0.000000 43 H 4.948309 2.524231 0.000000 44 H 4.478864 5.974722 4.513987 0.000000 45 H 4.571383 7.186956 6.069481 1.770082 0.000000 46 H 3.490706 6.387224 6.050667 4.763301 4.411393 47 H 4.893452 6.870103 5.983215 4.909306 4.829117 48 H 3.557891 5.131563 4.544988 4.418147 4.745135 46 47 48 46 H 0.000000 47 H 1.773193 0.000000 48 H 1.772483 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298976 0.0724540 0.0654919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4643270098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000888 0.000400 -0.000296 Rot= 1.000000 -0.000009 -0.000005 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3244 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2439 618. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827369 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001235 0.000035260 0.000013238 2 9 0.000004057 0.000007792 -0.000006950 3 9 0.000008489 -0.000002012 -0.000005863 4 8 -0.000006119 -0.000007228 -0.000020127 5 7 -0.000030095 0.000032675 -0.000006044 6 7 0.000019492 0.000007185 -0.000008197 7 7 0.000006632 0.000002619 -0.000000108 8 7 -0.000027033 0.000014725 0.000009530 9 7 -0.000032100 -0.000040346 -0.000004179 10 6 0.000005904 -0.000016398 0.000019663 11 6 0.000002349 -0.000019774 0.000006645 12 6 0.000004207 -0.000039873 -0.000007399 13 6 -0.000015815 0.000032826 -0.000014657 14 6 -0.000014553 -0.000021702 0.000000688 15 6 0.000015565 0.000011728 0.000006223 16 6 0.000046481 -0.000035304 -0.000021384 17 6 -0.000007245 -0.000027413 -0.000020884 18 6 0.000012166 0.000009689 0.000018749 19 6 0.000066847 0.000069619 0.000008164 20 6 0.000005095 -0.000000191 0.000004243 21 6 0.000004721 0.000001238 -0.000026912 22 6 0.000021944 -0.000015273 -0.000011025 23 6 -0.000038982 -0.000029908 0.000005003 24 6 -0.000002271 -0.000009302 0.000015499 25 6 -0.000022948 0.000014842 0.000008328 26 6 -0.000003280 -0.000012332 0.000013281 27 6 0.000002954 0.000004390 -0.000004203 28 6 -0.000013223 0.000000496 0.000026127 29 6 0.000001764 0.000000988 -0.000006278 30 6 0.000005387 0.000000150 -0.000009117 31 6 -0.000004753 -0.000002288 0.000026596 32 1 0.000003527 0.000003489 -0.000002357 33 1 -0.000004908 0.000003906 0.000002085 34 1 -0.000002208 0.000011026 -0.000001196 35 1 0.000002514 0.000003245 0.000000287 36 1 0.000001723 -0.000000888 -0.000001092 37 1 -0.000001839 0.000000511 -0.000001957 38 1 0.000004258 -0.000003950 -0.000003749 39 1 -0.000006000 -0.000000843 0.000004939 40 1 -0.000005110 0.000003110 -0.000003192 41 1 0.000004379 -0.000002844 -0.000002499 42 1 -0.000001067 0.000001382 0.000001395 43 1 0.000000783 0.000001334 0.000000149 44 1 -0.000001019 0.000008028 -0.000012250 45 1 0.000007245 0.000005211 0.000007930 46 1 -0.000005863 -0.000000093 -0.000002775 47 1 -0.000009803 -0.000003858 0.000000732 48 1 -0.000001012 0.000004358 0.000004904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069619 RMS 0.000016089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084779 RMS 0.000009551 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.34D-08 DEPred=-1.94D-07 R= 2.75D-01 Trust test= 2.75D-01 RLast= 5.72D-03 DXMaxT set to 1.01D-01 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00295 0.00318 0.00731 0.00959 Eigenvalues --- 0.01037 0.01116 0.01284 0.01600 0.01638 Eigenvalues --- 0.01811 0.01868 0.02028 0.02120 0.02124 Eigenvalues --- 0.02176 0.02183 0.02211 0.02213 0.02220 Eigenvalues --- 0.02227 0.02237 0.02243 0.02245 0.02261 Eigenvalues --- 0.02264 0.02274 0.02283 0.02300 0.02302 Eigenvalues --- 0.02390 0.02477 0.02526 0.02572 0.03077 Eigenvalues --- 0.03729 0.04421 0.04601 0.05117 0.05390 Eigenvalues --- 0.05513 0.05606 0.05719 0.05991 0.06362 Eigenvalues --- 0.06900 0.08130 0.08527 0.09595 0.12743 Eigenvalues --- 0.15503 0.15727 0.15980 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16157 0.16496 0.17156 Eigenvalues --- 0.18657 0.19261 0.20873 0.22026 0.22072 Eigenvalues --- 0.22395 0.22893 0.23154 0.23544 0.23719 Eigenvalues --- 0.23877 0.24457 0.24734 0.24943 0.24974 Eigenvalues --- 0.24995 0.25019 0.25196 0.25848 0.26120 Eigenvalues --- 0.26686 0.27837 0.28978 0.29656 0.30600 Eigenvalues --- 0.30995 0.32752 0.33485 0.34573 0.34627 Eigenvalues --- 0.34697 0.34750 0.35020 0.35060 0.35378 Eigenvalues --- 0.35462 0.35532 0.35574 0.35592 0.35618 Eigenvalues --- 0.35653 0.35835 0.35940 0.36109 0.36262 Eigenvalues --- 0.38221 0.40262 0.40545 0.42178 0.42797 Eigenvalues --- 0.43386 0.43494 0.44654 0.46081 0.46711 Eigenvalues --- 0.47069 0.47099 0.47253 0.47332 0.47747 Eigenvalues --- 0.48173 0.48565 0.49986 0.50564 0.52337 Eigenvalues --- 0.52561 0.53307 0.54011 0.56075 0.60490 Eigenvalues --- 0.64483 0.65262 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.15581478D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72761 0.38248 0.02387 -0.04705 -0.09562 RFO-DIIS coefs: 0.00003 -0.00603 0.00381 0.00219 0.00872 Iteration 1 RMS(Cart)= 0.00028728 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27776 0.00001 0.00002 0.00001 0.00003 3.27780 R2 3.24730 -0.00000 -0.00001 0.00001 -0.00000 3.24730 R3 2.56429 -0.00001 0.00001 -0.00001 -0.00001 2.56428 R4 2.54416 0.00001 -0.00002 0.00002 0.00000 2.54417 R5 2.65928 -0.00001 -0.00003 0.00002 -0.00001 2.65927 R6 1.84684 -0.00001 -0.00003 0.00001 -0.00002 1.84683 R7 2.55580 0.00002 0.00002 -0.00000 0.00002 2.55582 R8 2.53900 -0.00001 0.00000 -0.00001 -0.00001 2.53899 R9 2.73853 0.00001 0.00001 -0.00000 0.00001 2.73854 R10 2.48981 -0.00001 0.00001 -0.00002 -0.00001 2.48979 R11 2.56694 0.00000 -0.00000 0.00002 0.00002 2.56696 R12 2.49348 0.00001 0.00002 -0.00001 0.00001 2.49349 R13 2.45796 -0.00001 0.00000 -0.00001 -0.00001 2.45795 R14 2.61094 0.00000 0.00001 -0.00000 0.00001 2.61095 R15 2.18719 -0.00001 0.00000 -0.00000 0.00000 2.18719 R16 2.04291 0.00000 0.00001 -0.00001 0.00000 2.04291 R17 2.04160 0.00000 -0.00001 0.00001 0.00000 2.04160 R18 2.93237 -0.00001 0.00003 -0.00004 -0.00001 2.93237 R19 2.05913 0.00001 -0.00002 0.00002 0.00001 2.05914 R20 2.05843 0.00000 -0.00001 0.00002 0.00000 2.05843 R21 2.95406 -0.00000 0.00001 0.00001 0.00002 2.95409 R22 2.88281 -0.00003 0.00008 -0.00014 -0.00006 2.88275 R23 2.90108 -0.00001 0.00000 -0.00003 -0.00003 2.90105 R24 2.84771 -0.00000 0.00002 -0.00002 -0.00001 2.84770 R25 2.06304 -0.00000 -0.00002 0.00002 -0.00000 2.06304 R26 2.06223 -0.00000 0.00000 -0.00001 -0.00001 2.06222 R27 2.06326 0.00001 -0.00002 0.00003 0.00001 2.06327 R28 2.06213 -0.00000 0.00002 -0.00002 -0.00001 2.06212 R29 2.57683 -0.00000 0.00000 -0.00001 -0.00000 2.57683 R30 2.03957 -0.00000 0.00001 -0.00001 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00001 0.00002 0.00001 2.78465 R32 2.70977 0.00001 -0.00003 0.00004 0.00001 2.70978 R33 2.64398 -0.00002 0.00003 -0.00005 -0.00002 2.64397 R34 2.64252 -0.00003 0.00005 -0.00007 -0.00003 2.64249 R35 2.61452 0.00002 -0.00003 0.00005 0.00002 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64236 -0.00003 0.00005 -0.00008 -0.00003 2.64233 R38 2.04779 -0.00000 0.00001 -0.00002 -0.00001 2.04778 R39 2.64079 -0.00001 0.00002 -0.00004 -0.00001 2.64077 R40 2.61624 0.00002 -0.00003 0.00005 0.00002 2.61626 R41 2.04804 -0.00001 0.00001 -0.00003 -0.00001 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63153 0.00000 0.00001 -0.00000 0.00001 2.63153 R44 2.63189 -0.00000 0.00002 -0.00004 -0.00002 2.63187 R45 2.61474 -0.00002 0.00002 -0.00004 -0.00002 2.61472 R46 2.04329 0.00000 -0.00001 0.00001 0.00001 2.04330 R47 2.61331 -0.00000 0.00001 0.00000 0.00001 2.61332 R48 2.62498 -0.00000 -0.00001 0.00001 -0.00001 2.62498 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61187 0.00001 -0.00001 0.00003 0.00002 2.61189 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56251 0.00000 0.00002 -0.00003 -0.00001 1.56250 A2 1.86278 -0.00001 -0.00009 0.00010 0.00000 1.86278 A3 1.90975 -0.00001 -0.00005 0.00004 -0.00001 1.90974 A4 2.11326 -0.00000 0.00004 -0.00008 -0.00004 2.11321 A5 2.25987 0.00001 0.00001 0.00004 0.00005 2.25993 A6 1.79151 0.00001 0.00009 -0.00007 0.00002 1.79153 A7 1.78797 0.00000 0.00007 -0.00007 0.00001 1.78798 A8 1.96039 0.00001 -0.00004 0.00006 0.00002 1.96041 A9 2.00639 -0.00001 -0.00010 0.00008 -0.00002 2.00637 A10 2.12456 0.00001 0.00004 -0.00001 0.00003 2.12460 A11 2.15220 -0.00000 0.00006 -0.00007 -0.00001 2.15219 A12 1.92915 0.00000 -0.00001 0.00002 0.00000 1.92915 A13 2.14579 -0.00000 -0.00002 -0.00001 -0.00003 2.14576 A14 2.20820 0.00000 0.00003 -0.00000 0.00003 2.20823 A15 1.96759 0.00002 -0.00005 0.00007 0.00002 1.96761 A16 1.89743 -0.00001 0.00008 -0.00011 -0.00003 1.89739 A17 1.85721 -0.00001 0.00004 -0.00008 -0.00003 1.85718 A18 1.92693 -0.00001 0.00000 -0.00003 -0.00003 1.92690 A19 1.91587 0.00000 -0.00002 0.00007 0.00005 1.91592 A20 1.89640 0.00001 -0.00005 0.00007 0.00002 1.89642 A21 1.91512 0.00001 -0.00001 0.00005 0.00004 1.91516 A22 1.92463 -0.00001 -0.00013 0.00010 -0.00002 1.92460 A23 1.86998 -0.00001 0.00004 -0.00010 -0.00006 1.86992 A24 1.91188 -0.00001 0.00003 -0.00002 0.00001 1.91189 A25 1.91404 0.00000 0.00002 -0.00003 -0.00001 1.91404 A26 1.92782 0.00001 0.00005 -0.00001 0.00004 1.92786 A27 1.94765 0.00000 -0.00007 0.00008 0.00001 1.94766 A28 1.93270 0.00000 -0.00009 0.00008 -0.00001 1.93269 A29 1.88250 -0.00000 0.00009 -0.00011 -0.00002 1.88248 A30 1.90805 0.00000 0.00003 0.00002 0.00005 1.90810 A31 1.90145 0.00000 0.00000 -0.00001 -0.00001 1.90144 A32 1.89023 0.00000 0.00004 -0.00006 -0.00002 1.89021 A33 1.92379 0.00001 -0.00003 0.00008 0.00005 1.92384 A34 1.92585 -0.00000 -0.00001 -0.00000 -0.00001 1.92584 A35 1.93365 -0.00001 0.00003 -0.00008 -0.00005 1.93360 A36 1.89593 -0.00000 0.00000 0.00000 0.00001 1.89594 A37 1.89558 0.00000 0.00000 0.00001 0.00001 1.89559 A38 1.88810 0.00000 0.00000 -0.00001 -0.00001 1.88809 A39 1.98334 -0.00001 0.00000 -0.00001 -0.00001 1.98333 A40 2.14224 -0.00003 0.00007 -0.00016 -0.00010 2.14215 A41 2.15723 0.00004 -0.00006 0.00017 0.00011 2.15734 A42 1.92817 0.00000 -0.00005 0.00007 0.00002 1.92820 A43 2.10940 -0.00000 0.00002 -0.00002 0.00000 2.10940 A44 2.24540 -0.00000 0.00003 -0.00004 -0.00002 2.24538 A45 1.99028 -0.00001 0.00006 -0.00008 -0.00002 1.99026 A46 2.08638 0.00000 -0.00004 0.00005 0.00001 2.08640 A47 2.20645 0.00001 -0.00002 0.00003 0.00001 2.20646 A48 2.11239 0.00001 -0.00002 0.00005 0.00003 2.11242 A49 2.09402 -0.00000 -0.00002 0.00002 -0.00000 2.09401 A50 2.07678 -0.00001 0.00004 -0.00006 -0.00003 2.07675 A51 2.10754 0.00001 -0.00002 0.00004 0.00001 2.10756 A52 2.09803 -0.00001 0.00003 -0.00005 -0.00002 2.09802 A53 2.07748 -0.00000 -0.00001 0.00001 0.00000 2.07748 A54 2.08944 0.00001 -0.00002 0.00003 0.00001 2.08945 A55 2.09926 0.00000 -0.00002 0.00003 0.00001 2.09927 A56 2.09445 -0.00001 0.00004 -0.00006 -0.00002 2.09443 A57 2.09317 0.00001 -0.00002 0.00003 0.00001 2.09318 A58 2.09436 0.00000 -0.00003 0.00004 0.00001 2.09437 A59 2.09566 -0.00001 0.00005 -0.00007 -0.00002 2.09563 A60 2.08959 0.00001 -0.00003 0.00004 0.00001 2.08960 A61 2.09416 -0.00001 0.00004 -0.00005 -0.00002 2.09414 A62 2.09944 0.00000 -0.00001 0.00001 0.00001 2.09944 A63 2.10732 0.00000 -0.00001 0.00002 0.00001 2.10734 A64 2.08389 -0.00001 0.00003 -0.00006 -0.00004 2.08385 A65 2.09195 0.00000 -0.00002 0.00004 0.00002 2.09197 A66 2.10606 -0.00002 0.00001 -0.00003 -0.00002 2.10604 A67 2.13518 0.00002 0.00002 -0.00001 0.00001 2.13519 A68 2.04184 0.00000 -0.00003 0.00004 0.00001 2.04186 A69 2.09176 0.00000 0.00002 -0.00001 0.00000 2.09176 A70 2.09061 0.00000 -0.00002 0.00004 0.00002 2.09063 A71 2.10081 -0.00000 0.00001 -0.00003 -0.00002 2.10079 A72 2.06803 -0.00000 0.00001 -0.00001 0.00000 2.06803 A73 2.07464 -0.00000 0.00000 -0.00000 0.00000 2.07464 A74 2.14052 0.00000 -0.00001 0.00001 -0.00000 2.14051 A75 2.06138 -0.00000 0.00001 -0.00001 0.00000 2.06138 A76 2.09964 0.00000 -0.00001 0.00001 -0.00000 2.09964 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07929 0.00000 -0.00001 0.00001 0.00000 2.07930 A79 2.12245 -0.00000 0.00000 -0.00001 -0.00001 2.12245 A80 2.08144 -0.00000 0.00000 -0.00000 0.00000 2.08144 A81 2.07794 0.00002 0.00000 0.00001 0.00001 2.07795 A82 2.05367 -0.00001 -0.00003 0.00003 0.00000 2.05367 A83 2.15157 -0.00001 0.00002 -0.00004 -0.00001 2.15156 A84 3.14168 -0.00002 -0.00001 -0.00021 -0.00022 3.14146 A85 3.14060 0.00008 0.00074 0.00066 0.00139 3.14200 D1 0.00073 -0.00002 -0.00016 -0.00026 -0.00042 0.00031 D2 3.11366 -0.00001 0.00014 -0.00036 -0.00022 3.11343 D3 0.00645 0.00002 0.00014 0.00029 0.00043 0.00688 D4 -3.11459 0.00001 0.00008 0.00006 0.00014 -3.11445 D5 1.27186 -0.00001 0.00009 -0.00043 -0.00034 1.27152 D6 -0.83563 -0.00000 0.00014 -0.00050 -0.00036 -0.83599 D7 -2.93444 -0.00001 0.00013 -0.00049 -0.00036 -2.93479 D8 0.00088 0.00000 0.00001 0.00001 0.00002 0.00090 D9 3.11845 -0.00000 0.00007 -0.00018 -0.00010 3.11835 D10 -0.00143 -0.00000 0.00002 -0.00005 -0.00003 -0.00146 D11 -3.13410 0.00000 -0.00005 0.00011 0.00006 -3.13404 D12 -3.11637 0.00000 -0.00005 0.00016 0.00010 -3.11626 D13 0.03414 0.00000 -0.00012 0.00032 0.00020 0.03434 D14 -1.56007 0.00000 0.00005 0.00009 0.00014 -1.55993 D15 2.58061 0.00000 0.00002 0.00017 0.00019 2.58080 D16 0.54097 0.00001 0.00002 0.00018 0.00020 0.54117 D17 1.55217 -0.00000 0.00013 -0.00014 -0.00001 1.55216 D18 -0.59034 0.00000 0.00010 -0.00006 0.00004 -0.59030 D19 -2.62998 0.00000 0.00010 -0.00005 0.00005 -2.62993 D20 -0.00008 -0.00000 -0.00003 0.00004 0.00000 -0.00008 D21 3.13443 -0.00000 -0.00001 0.00000 -0.00001 3.13442 D22 -0.00074 0.00000 0.00004 -0.00007 -0.00002 -0.00076 D23 -3.13512 -0.00000 0.00002 -0.00003 -0.00001 -3.13513 D24 0.00127 0.00000 -0.00004 0.00007 0.00003 0.00130 D25 3.13355 -0.00000 0.00003 -0.00010 -0.00007 3.13349 D26 -0.00770 0.00001 0.00013 0.00016 0.00029 -0.00740 D27 -3.12034 0.00001 -0.00017 0.00027 0.00010 -3.12024 D28 0.01299 0.00000 -0.00001 0.00006 0.00005 0.01304 D29 -3.14052 -0.00000 -0.00005 -0.00005 -0.00009 -3.14061 D30 0.92704 -0.00000 0.00007 -0.00001 0.00006 0.92710 D31 3.04222 -0.00001 -0.00008 0.00014 0.00006 3.04228 D32 -1.12252 0.00001 0.00001 0.00010 0.00011 -1.12241 D33 3.05296 -0.00000 0.00014 -0.00013 0.00001 3.05297 D34 -1.11505 -0.00001 -0.00001 0.00002 0.00001 -1.11504 D35 1.00339 0.00001 0.00008 -0.00002 0.00006 1.00345 D36 -1.13999 -0.00000 0.00006 -0.00001 0.00005 -1.13995 D37 0.97518 -0.00001 -0.00009 0.00014 0.00005 0.97523 D38 3.09363 0.00001 0.00000 0.00009 0.00010 3.09373 D39 -1.05509 0.00000 -0.00002 0.00001 -0.00000 -1.05509 D40 1.07472 0.00001 -0.00009 0.00014 0.00006 1.07478 D41 3.14021 0.00000 -0.00004 0.00005 0.00001 3.14022 D42 3.11867 -0.00000 0.00006 -0.00010 -0.00005 3.11863 D43 -1.03471 0.00000 -0.00001 0.00003 0.00002 -1.03469 D44 1.03078 0.00000 0.00004 -0.00007 -0.00003 1.03075 D45 1.00855 -0.00001 -0.00002 -0.00005 -0.00007 1.00848 D46 3.13836 -0.00001 -0.00009 0.00008 -0.00000 3.13836 D47 -1.07934 -0.00001 -0.00004 -0.00001 -0.00005 -1.07939 D48 -0.00990 -0.00000 0.00010 -0.00016 -0.00006 -0.00996 D49 -3.13614 0.00000 -0.00003 0.00005 0.00002 -3.13611 D50 2.06769 0.00000 0.00012 -0.00017 -0.00005 2.06764 D51 -1.05855 0.00000 -0.00000 0.00004 0.00004 -1.05852 D52 -2.10667 0.00000 0.00020 -0.00022 -0.00002 -2.10669 D53 1.05028 0.00001 0.00008 -0.00001 0.00007 1.05034 D54 1.00345 0.00000 -0.00006 0.00020 0.00014 1.00359 D55 3.09746 0.00000 -0.00008 0.00025 0.00018 3.09764 D56 -1.09514 0.00000 -0.00006 0.00018 0.00012 -1.09501 D57 -1.14050 -0.00000 0.00008 0.00004 0.00012 -1.14038 D58 0.95351 0.00000 0.00006 0.00009 0.00015 0.95366 D59 3.04409 -0.00000 0.00008 0.00002 0.00010 3.04419 D60 3.08011 -0.00000 0.00001 0.00010 0.00012 3.08023 D61 -1.10907 0.00000 -0.00000 0.00016 0.00015 -1.10892 D62 0.98152 -0.00000 0.00001 0.00009 0.00010 0.98162 D63 2.38662 -0.00001 -0.00005 -0.00017 -0.00022 2.38639 D64 -0.78651 0.00000 0.00027 -0.00028 -0.00001 -0.78652 D65 -1.74374 -0.00000 -0.00018 -0.00001 -0.00019 -1.74392 D66 1.36633 0.00000 0.00015 -0.00012 0.00003 1.36635 D67 0.32584 -0.00000 -0.00014 -0.00004 -0.00018 0.32566 D68 -2.84729 0.00000 0.00019 -0.00015 0.00003 -2.84725 D69 -0.01217 -0.00002 -0.00011 -0.00026 -0.00037 -0.01254 D70 -3.14088 -0.00001 -0.00007 -0.00014 -0.00021 -3.14109 D71 3.10683 -0.00000 -0.00004 -0.00001 -0.00005 3.10678 D72 -0.02188 0.00000 -0.00000 0.00011 0.00011 -0.02178 D73 2.84319 0.00001 0.00004 0.00020 0.00023 2.84343 D74 -0.30007 0.00001 0.00004 0.00017 0.00021 -0.29986 D75 -0.31192 0.00000 0.00000 0.00007 0.00007 -0.31185 D76 2.82801 -0.00000 0.00001 0.00004 0.00005 2.82805 D77 3.12962 -0.00000 -0.00002 0.00002 -0.00000 3.12962 D78 -0.02954 -0.00000 0.00001 -0.00001 -0.00000 -0.02955 D79 -0.01032 0.00000 -0.00002 0.00004 0.00002 -0.01030 D80 3.11370 0.00000 0.00000 0.00002 0.00002 3.11372 D81 -3.13284 0.00000 0.00001 0.00001 0.00002 -3.13283 D82 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D83 0.00712 -0.00000 0.00001 -0.00002 -0.00001 0.00711 D84 3.14078 0.00000 0.00001 -0.00002 -0.00001 3.14077 D85 0.00659 0.00000 0.00003 -0.00003 -0.00000 0.00659 D86 3.13918 -0.00000 0.00003 -0.00005 -0.00002 3.13916 D87 -3.11763 0.00000 0.00000 -0.00000 -0.00000 -3.11763 D88 0.01496 -0.00000 -0.00000 -0.00002 -0.00002 0.01493 D89 3.13857 -0.00000 -0.00001 -0.00005 -0.00007 3.13851 D90 0.00043 -0.00000 -0.00002 -0.00001 -0.00003 0.00040 D91 0.00596 -0.00000 -0.00001 -0.00004 -0.00005 0.00592 D92 -3.13218 -0.00000 -0.00001 0.00001 -0.00001 -3.13219 D93 3.14146 0.00001 0.00000 0.00008 0.00008 3.14154 D94 0.00331 0.00000 0.00001 0.00003 0.00004 0.00335 D95 -0.00358 0.00000 0.00000 0.00004 0.00004 -0.00354 D96 3.14145 0.00000 0.00001 -0.00001 0.00001 3.14146 D97 -0.00026 -0.00000 -0.00000 -0.00002 -0.00002 -0.00028 D98 -3.13388 -0.00000 0.00000 -0.00002 -0.00002 -3.13390 D99 3.13789 0.00000 -0.00001 0.00002 0.00001 3.13790 D100 0.00426 0.00000 -0.00001 0.00002 0.00001 0.00428 D101 -3.12680 0.00000 -0.00005 0.00009 0.00004 -3.12676 D102 0.01487 0.00000 -0.00005 0.00011 0.00006 0.01492 D103 0.00024 -0.00000 0.00006 -0.00010 -0.00004 0.00020 D104 -3.14128 -0.00000 0.00006 -0.00009 -0.00002 -3.14131 D105 -0.01159 0.00000 0.00012 -0.00018 -0.00006 -0.01165 D106 3.12682 -0.00000 0.00002 -0.00003 -0.00002 3.12680 D107 -3.13836 0.00000 0.00001 0.00002 0.00002 -3.13834 D108 0.00005 0.00000 -0.00010 0.00017 0.00007 0.00011 D109 3.14089 0.00000 -0.00002 0.00003 0.00001 3.14090 D110 -0.00036 -0.00000 0.00002 -0.00004 -0.00002 -0.00038 D111 -0.00077 -0.00000 -0.00003 0.00002 -0.00001 -0.00078 D112 3.14116 -0.00000 0.00002 -0.00005 -0.00003 3.14113 D113 -3.14107 0.00000 -0.00003 0.00005 0.00003 -3.14104 D114 0.00050 -0.00000 0.00002 -0.00003 -0.00001 0.00048 D115 0.00018 0.00000 -0.00007 0.00012 0.00005 0.00024 D116 -3.14144 0.00000 -0.00003 0.00004 0.00001 -3.14142 D117 0.00011 -0.00000 0.00003 -0.00006 -0.00003 0.00008 D118 -3.14101 -0.00000 0.00003 -0.00007 -0.00004 -3.14105 D119 -3.14146 0.00000 -0.00001 0.00003 0.00001 -3.14145 D120 0.00061 -0.00000 -0.00002 0.00002 0.00000 0.00061 D121 3.13823 -0.00000 -0.00005 0.00006 0.00001 3.13824 D122 -0.00022 -0.00000 0.00005 -0.00009 -0.00003 -0.00026 D123 -0.00383 -0.00000 -0.00005 0.00007 0.00002 -0.00381 D124 3.14090 -0.00000 0.00006 -0.00008 -0.00002 3.14088 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002263 0.000006 NO RMS Displacement 0.000287 0.000004 NO Predicted change in Energy=-1.057671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977969 7.926804 6.673812 2 9 0 -1.989342 10.818898 2.821715 3 9 0 2.367932 9.376249 -0.054577 4 8 0 1.084649 8.418703 4.470355 5 7 0 1.125674 11.197811 5.089130 6 7 0 2.142898 10.919466 5.935877 7 7 0 2.701849 12.623372 4.566325 8 7 0 -0.492352 7.381474 6.489967 9 7 0 3.769064 4.253881 11.989807 10 6 0 3.059881 11.797539 5.583676 11 6 0 1.480089 12.212997 4.283535 12 6 0 -0.101914 10.428133 5.115989 13 6 0 -0.054990 9.191444 4.179879 14 6 0 -1.351068 8.339250 4.373917 15 6 0 -1.368575 7.117836 3.444086 16 6 0 -1.478375 7.879665 5.803406 17 6 0 -2.193770 7.228915 8.034276 18 6 0 -0.874506 7.012788 7.765505 19 6 0 2.985219 4.721930 11.278389 20 6 0 0.121013 6.429713 8.682230 21 6 0 -0.114118 6.371942 10.060247 22 6 0 0.818509 5.810463 10.914169 23 6 0 2.013769 5.301429 10.397086 24 6 0 2.263952 5.360762 9.023508 25 6 0 1.322067 5.921418 8.177775 26 6 0 0.069952 9.649395 2.730130 27 6 0 1.179176 9.295054 1.966421 28 6 0 1.283619 9.734417 0.658547 29 6 0 0.320721 10.524739 0.058002 30 6 0 -0.791146 10.885489 0.808434 31 6 0 -0.892893 10.445596 2.114761 32 1 0 4.018276 11.849327 6.081157 33 1 0 0.825184 12.617718 3.525579 34 1 0 0.912720 7.973399 5.323148 35 1 0 -2.207593 8.974660 4.140543 36 1 0 -2.744020 7.003159 8.934905 37 1 0 -1.026863 6.783386 10.475442 38 1 0 0.629457 5.771777 11.980489 39 1 0 3.190897 4.965914 8.624233 40 1 0 1.510539 5.962064 7.112257 41 1 0 1.954243 8.677722 2.399213 42 1 0 0.441070 10.847219 -0.968960 43 1 0 -1.579684 11.502316 0.394531 44 1 0 -0.929984 11.081075 4.841583 45 1 0 -0.239927 10.104874 6.146995 46 1 0 -0.486391 6.499210 3.617144 47 1 0 -2.259498 6.513916 3.627512 48 1 0 -1.376800 7.427701 2.397810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917341 0.000000 3 F 8.714974 5.416653 0.000000 4 O 4.647801 4.234191 4.799867 0.000000 5 N 5.481842 3.871443 5.596340 2.847456 0.000000 6 N 5.976944 5.175281 6.190130 3.085686 1.352480 7 N 7.665480 5.320438 5.657565 4.505972 2.188579 8 N 2.551368 5.245277 7.415619 2.764346 4.375474 9 N 9.341982 12.661461 13.163169 9.005220 10.140267 10 C 7.254420 5.837878 6.175058 4.069097 2.084564 11 C 6.630170 4.014646 5.258767 3.819416 1.343576 12 C 4.117663 2.996461 5.825921 2.421277 1.449171 13 C 4.045098 2.869657 4.882144 1.407225 2.499243 14 C 2.847180 2.994225 5.875193 2.438921 3.849305 15 C 3.698068 3.804019 5.594869 2.960371 5.057040 16 C 1.734535 4.217898 7.165878 2.938823 4.278008 17 C 1.718395 6.332501 9.531512 4.986498 5.953547 18 C 2.540035 6.338012 8.789371 4.083247 5.355196 19 C 8.187366 11.551391 12.267023 7.976693 9.148873 20 C 3.984811 7.619986 9.490128 4.756529 6.054294 21 C 4.699701 8.699899 10.839562 6.072328 7.038331 22 C 6.072296 9.922513 11.637394 6.956759 7.940337 23 C 6.758167 10.190860 11.223496 6.760681 7.983134 24 C 6.291532 9.292147 9.927063 5.610077 7.130649 25 C 4.977328 7.977351 8.988956 4.476357 6.117077 26 C 5.273497 2.369982 3.620762 2.360634 3.012810 27 C 6.427557 3.618444 2.346096 2.654545 3.657139 28 C 7.590258 4.070340 1.346315 4.037397 4.668676 29 C 7.835787 3.614005 2.350059 4.948518 5.139380 30 C 6.923776 2.343802 3.605879 4.797218 4.700649 31 C 5.610419 1.356959 4.059866 3.683449 3.672508 32 H 8.042691 6.912107 6.818137 4.792706 3.126618 33 H 6.810288 3.413610 5.069981 4.311803 2.133336 34 H 4.118729 4.772421 5.745046 0.977298 3.239899 35 H 2.847619 2.277752 6.220589 3.355104 4.117388 36 H 2.453649 7.245723 10.610108 6.049354 6.881832 37 H 4.423417 8.705818 11.363489 6.572201 7.289233 38 H 6.768935 10.780291 12.682954 7.975935 8.785152 39 H 7.115190 9.734553 9.769856 5.797650 7.456450 40 H 4.919263 7.365240 7.984691 3.632645 5.626208 41 H 6.569839 4.507217 2.584602 2.261175 3.777967 42 H 8.867391 4.502990 2.590878 5.991497 6.106722 43 H 7.359949 2.554623 4.506165 5.763651 5.426872 44 H 4.183387 2.295832 6.144515 3.359283 2.073797 45 H 3.538135 3.824627 6.766929 2.721911 2.044127 46 H 4.193949 4.642335 5.468642 2.623088 5.180961 47 H 3.434006 4.388070 6.569919 3.939787 5.961089 48 H 4.593151 3.472049 4.882014 3.366936 5.264913 6 7 8 9 10 6 N 0.000000 7 N 2.256412 0.000000 8 N 4.446228 6.432791 0.000000 9 N 9.150110 11.238123 7.628220 0.000000 10 C 1.317541 1.358378 5.739455 9.922108 0.000000 11 C 2.200630 1.319498 5.665904 11.312540 2.087753 12 C 2.439837 3.603094 3.364875 10.017746 3.477204 13 C 3.301561 4.419008 2.967116 9.999895 4.297068 14 C 4.615738 5.900581 2.476367 10.045286 5.734087 15 C 5.743854 6.938206 3.180356 10.374340 6.788865 16 C 4.729858 6.442623 1.300693 8.885577 5.999481 17 C 6.068784 8.068081 2.302822 7.749351 7.380963 18 C 5.264447 7.382664 1.381655 6.857043 6.567619 19 C 8.225655 10.371350 6.488117 1.157410 9.082928 20 C 5.638117 7.871645 2.467404 5.383548 6.859412 21 C 6.540988 8.785967 3.729493 4.825815 7.716933 22 C 7.255296 9.500412 4.874423 3.505099 8.323640 23 C 7.175054 9.385205 5.086532 2.591366 8.152466 24 C 6.359820 8.532511 4.254329 3.505635 7.341529 25 C 5.538985 7.737090 2.876209 4.827013 6.654182 26 C 4.023307 4.375274 4.426739 11.337399 4.657995 27 C 4.395914 4.489514 5.188281 11.514739 4.783724 28 C 5.476579 5.062426 6.534208 12.830088 5.627474 29 C 6.166487 5.513529 7.204955 13.913400 6.297308 30 C 5.907660 5.416917 6.681857 13.776677 6.202030 31 C 4.903215 4.865701 5.356464 12.553395 5.430059 32 H 2.098282 2.151010 6.361965 9.626269 1.081060 33 H 3.229546 2.145939 6.159687 12.258195 3.146796 34 H 3.250859 5.039445 1.919914 8.150942 4.393429 35 H 5.092374 6.131639 3.316638 10.936962 6.147972 36 H 6.943601 8.962632 3.345274 7.701378 8.240272 37 H 6.911020 9.106393 4.065394 5.629619 8.110029 38 H 8.082484 10.305775 5.830558 3.487296 9.117894 39 H 6.615916 8.680003 4.894522 3.488317 7.478854 40 H 5.134159 7.230077 2.532497 5.639975 6.228145 41 H 4.191539 4.563271 4.939671 10.716503 4.593092 42 H 7.111837 6.237405 8.277575 14.915673 7.120275 43 H 6.701033 6.082117 7.437605 14.683301 6.967061 44 H 3.265915 3.955332 4.073786 10.944804 4.121049 45 H 2.527051 4.182749 2.756493 9.189373 3.751156 46 H 5.641662 6.969302 3.005252 9.656702 6.672000 47 H 6.642177 7.926019 3.474063 10.553639 7.748486 48 H 6.090864 6.952182 4.186900 11.338406 6.994953 11 12 13 14 15 11 C 0.000000 12 C 2.526153 0.000000 13 C 3.390722 1.551742 0.000000 14 C 4.798910 2.544502 1.563235 0.000000 15 C 5.897477 3.918898 2.562567 1.535170 0.000000 16 C 5.462625 2.976890 2.526386 1.506938 2.481699 17 C 7.239224 4.809081 4.825171 3.916787 4.665097 18 C 6.686584 4.391061 4.274911 3.672803 4.350840 19 C 10.359029 8.947978 8.922347 8.919648 9.277511 20 C 7.392021 5.362381 5.284818 4.937096 5.489129 21 C 8.368382 6.395195 6.521642 6.142857 6.775220 22 C 9.240965 7.469200 7.585822 7.340077 7.892700 23 C 9.242840 7.658276 7.620082 7.538505 7.942531 24 C 8.368686 6.822336 6.596390 6.599883 6.885674 25 C 7.400949 5.631406 5.345328 5.240315 5.574835 26 C 3.312643 2.515610 1.525484 2.537285 2.997981 27 C 3.738176 3.583970 2.536395 3.621013 3.662623 28 C 4.395736 4.719082 3.806111 4.763617 4.651867 29 C 4.695688 5.076533 4.348415 5.118434 5.091785 30 C 4.358568 4.386257 3.844263 4.416958 4.634145 31 C 3.668560 3.103760 2.557282 3.122564 3.614881 32 H 3.131468 4.464001 5.222135 6.638160 7.639327 33 H 1.080369 2.860629 3.597522 4.874530 5.921818 34 H 4.401919 2.664229 1.930586 2.481859 3.076877 35 H 4.909813 2.738241 2.163848 1.091716 2.153323 36 H 8.162153 5.770207 5.884704 4.952581 5.661634 37 H 8.608437 6.547018 6.810095 6.305111 7.047595 38 H 10.072536 8.326939 8.544712 8.268877 8.869847 39 H 8.619091 7.279163 6.938528 7.076301 7.228657 40 H 6.861250 5.150812 4.634503 4.619341 4.804226 41 H 4.034063 3.830482 2.733441 3.865114 3.816559 42 H 5.525723 6.123486 5.431226 6.168307 6.054593 43 H 4.999163 5.062592 4.689742 5.088493 5.344906 44 H 2.720499 1.089648 2.184987 2.813117 4.225237 45 H 3.297744 1.089274 2.176718 2.737859 4.183535 46 H 6.079349 4.222653 2.784045 2.169360 1.091282 47 H 6.847948 4.710820 3.511996 2.171223 1.091836 48 H 5.883607 4.244576 2.834386 2.176370 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431470 0.000000 18 C 2.228445 1.363600 0.000000 19 C 7.737597 6.605389 5.699637 0.000000 20 C 3.598337 2.533137 1.473573 4.226138 0.000000 21 C 4.717533 3.027195 2.500942 3.716490 1.399126 22 C 5.973037 4.402228 3.771733 2.451977 2.418992 23 C 6.320148 5.196292 4.265689 1.433956 2.792182 24 C 5.542467 4.933544 3.763201 2.452106 2.418949 25 C 4.161110 3.753831 2.487165 3.717345 1.398345 26 C 3.869662 6.254369 5.761832 10.288412 6.767308 27 C 4.877331 7.243242 6.561687 10.530338 7.377803 28 C 6.126850 8.530601 7.910350 11.865982 8.755125 29 C 6.575928 8.989220 8.553829 12.910044 9.549159 30 C 5.870009 8.218922 7.962764 12.722828 9.092999 31 C 4.531324 6.861485 6.611764 11.479207 7.764469 32 H 6.785907 7.984510 7.082970 8.881341 7.164249 33 H 5.739688 7.647328 7.230572 11.274541 8.085686 34 H 2.440649 4.189839 3.175227 7.094519 3.780635 35 H 2.120351 4.267198 4.332022 9.797952 5.703164 36 H 3.489471 1.079293 2.205146 6.596977 2.932763 37 H 4.820126 2.742163 2.723893 4.581608 2.158312 38 H 6.858753 5.066207 4.644147 2.672965 3.401456 39 H 6.184587 5.870593 4.631912 2.673271 3.401509 40 H 3.784692 4.022056 2.686856 4.590128 2.148091 41 H 4.899825 7.145557 6.290542 9.775017 6.920302 42 H 7.639083 10.054490 9.629356 13.928009 10.618958 43 H 6.510744 8.775236 8.659353 13.611405 9.864564 44 H 3.387456 5.160386 5.010326 9.859007 6.122935 45 H 2.569701 3.956068 3.547290 8.106100 4.479342 46 H 2.769374 4.791521 4.198012 8.596830 5.101850 47 H 2.685133 4.464876 4.392046 9.447444 5.587853 48 H 3.436957 5.698834 5.407089 10.257343 6.537076 21 22 23 24 25 21 C 0.000000 22 C 1.383559 0.000000 23 C 2.405693 1.398262 0.000000 24 C 2.784336 2.422011 1.397437 0.000000 25 C 2.410248 2.784553 2.405863 1.384466 0.000000 26 C 8.031575 9.070625 9.025821 7.925441 6.718813 27 C 8.702138 9.609093 9.365987 8.152170 7.069849 28 C 10.082255 10.990520 10.724908 9.490126 8.430850 29 C 10.838806 11.846036 11.706667 10.527256 9.387438 30 C 10.316323 11.422468 11.445153 10.360679 9.133174 31 C 8.962807 10.091727 10.173891 9.140678 7.882537 32 H 7.931682 8.370448 8.094459 7.337340 6.841451 33 H 9.088118 10.046394 10.107345 9.217412 8.168859 34 H 5.104818 5.995556 5.839228 4.726983 3.539363 35 H 6.797034 8.065448 8.393858 7.543097 6.170902 36 H 2.929371 4.246366 5.260268 5.271158 4.275099 37 H 1.083871 2.131774 3.383457 3.868001 3.397018 38 H 2.144861 1.083639 2.155159 3.403563 3.868169 39 H 3.868097 3.403718 2.154347 1.083768 2.145889 40 H 3.390893 3.867354 3.388183 2.140578 1.082822 41 H 8.263545 9.056243 8.681525 7.414811 6.433400 42 H 11.915526 12.912016 12.744261 11.544416 10.426047 43 H 11.040593 12.198824 12.305081 11.267274 10.007271 44 H 7.076442 8.228784 8.540118 7.772497 6.544003 45 H 5.409635 6.502938 6.798199 6.086899 4.905629 46 H 6.455104 7.444711 7.324828 6.171647 4.940013 47 H 6.782544 7.941307 8.096794 7.134994 5.820959 48 H 7.837215 8.942216 8.944574 7.837549 6.554447 26 27 28 29 30 26 C 0.000000 27 C 1.392547 0.000000 28 C 2.402431 1.383648 0.000000 29 C 2.823009 2.427166 1.382909 0.000000 30 C 2.441789 2.784346 2.377411 1.389078 0.000000 31 C 1.392726 2.374705 2.713585 2.389431 1.382153 32 H 5.626575 5.613899 6.430854 7.190608 7.201467 33 H 3.164499 3.687327 4.091877 4.081561 3.604999 34 H 3.200463 3.617373 4.999725 5.880609 5.636140 35 H 2.762561 4.037284 4.988997 5.046014 4.093964 36 H 7.308915 8.318895 9.601029 10.029635 9.215516 37 H 8.331079 9.142129 10.508013 11.150640 10.503992 38 H 10.045800 10.630015 12.013193 12.838679 12.368628 39 H 8.149586 8.192371 9.477789 10.607487 10.582285 40 H 5.905484 6.139890 7.478804 8.485057 8.323224 41 H 2.145742 1.081267 2.143889 3.400168 3.865485 42 H 3.905865 3.401541 2.144061 1.083110 2.163088 43 H 3.407292 3.867059 3.375452 2.163434 1.083320 44 H 2.740038 3.988105 4.920499 4.975582 4.040275 45 H 3.460990 4.488526 5.708020 6.129148 5.423416 46 H 3.319635 3.649074 4.727874 5.433581 5.217391 47 H 4.007850 4.724238 5.633831 5.956981 5.404989 48 H 2.671976 3.194701 3.927316 4.236499 3.850378 31 32 33 34 35 31 C 0.000000 32 H 6.467020 0.000000 33 H 3.108104 4.161399 0.000000 34 H 4.434608 5.024129 4.980825 0.000000 35 H 2.827699 7.126790 4.779936 3.483882 0.000000 36 H 7.860751 8.795332 8.574572 5.230479 5.211572 37 H 9.128566 8.392075 9.261215 5.632428 6.806376 38 H 11.022465 9.122655 10.880750 7.017661 8.931521 39 H 9.438087 7.384658 9.494366 5.013205 8.081907 40 H 7.131165 6.481650 7.591555 2.757493 5.633056 41 H 3.363403 5.279775 4.250535 3.182803 4.521203 42 H 3.383799 7.968989 4.845936 6.933392 6.052183 43 H 2.132493 7.987195 4.102557 6.554128 4.562447 44 H 2.800137 5.158685 2.678386 3.644875 2.561391 45 H 4.098948 4.602145 3.784266 2.559396 3.029017 46 H 4.242212 7.415331 6.258175 2.653525 3.060121 47 H 4.428784 8.596361 6.839740 3.881783 2.514191 48 H 3.069524 7.888262 5.749511 3.754636 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.317366 0.000000 38 H 4.708740 2.455995 0.000000 39 H 6.282526 4.951735 4.298237 0.000000 40 H 4.744175 4.292318 4.950980 2.470221 0.000000 41 H 8.221503 8.814816 10.099526 7.352394 5.457513 42 H 11.090904 12.232903 13.909847 11.583638 9.503398 43 H 9.722967 11.144446 13.113115 11.541707 9.239681 44 H 6.056023 7.086599 9.032413 8.287660 6.108714 45 H 4.864520 5.512441 7.318552 6.657040 4.599863 46 H 5.799090 6.885429 8.468755 6.398780 4.061043 47 H 5.351873 6.963200 8.869558 7.554492 5.163445 48 H 6.692021 8.110841 9.929496 8.105097 5.719338 41 42 43 44 45 41 H 0.000000 42 H 4.282640 0.000000 43 H 4.948305 2.524223 0.000000 44 H 4.478844 5.974687 4.513959 0.000000 45 H 4.571325 7.186909 6.069484 1.770098 0.000000 46 H 3.490840 6.387309 6.050751 4.763351 4.411543 47 H 4.893504 6.870090 5.983180 4.909227 4.829228 48 H 3.557865 5.131559 4.544973 4.418010 4.745116 46 47 48 46 H 0.000000 47 H 1.773199 0.000000 48 H 1.772484 1.768141 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724490 0.0654890 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534542952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000525 0.000009 0.000046 Rot= 1.000000 0.000001 -0.000005 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3124 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827379 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004817 -0.000003954 0.000001622 2 9 0.000003773 0.000007273 -0.000005175 3 9 0.000006831 -0.000001046 -0.000005527 4 8 -0.000001634 -0.000007450 -0.000005067 5 7 -0.000014401 0.000019774 0.000000674 6 7 0.000015730 -0.000001212 -0.000003185 7 7 0.000006040 0.000000077 -0.000001770 8 7 -0.000018735 0.000004424 -0.000005637 9 7 -0.000006907 0.000007681 -0.000007948 10 6 -0.000002303 -0.000006417 0.000008277 11 6 -0.000000894 -0.000012753 0.000009597 12 6 0.000003791 -0.000026721 -0.000007438 13 6 -0.000015854 0.000023003 -0.000008378 14 6 0.000001437 -0.000006300 0.000006267 15 6 0.000005131 0.000008945 0.000007151 16 6 0.000037506 -0.000007997 -0.000001565 17 6 -0.000002638 0.000004517 -0.000001637 18 6 0.000003485 -0.000004944 0.000006545 19 6 0.000011276 -0.000020091 0.000011294 20 6 0.000001903 -0.000001296 0.000000622 21 6 0.000002444 -0.000002730 -0.000014255 22 6 0.000010184 -0.000004135 -0.000009046 23 6 -0.000007783 0.000006818 -0.000000129 24 6 -0.000004833 0.000001085 0.000005174 25 6 -0.000009800 0.000003593 0.000004771 26 6 0.000001367 -0.000005672 0.000006164 27 6 0.000005920 -0.000000242 -0.000003131 28 6 -0.000016040 0.000000776 0.000018733 29 6 0.000005677 0.000003700 -0.000006497 30 6 0.000004219 -0.000000586 -0.000004161 31 6 -0.000007933 -0.000002367 0.000011615 32 1 0.000002293 0.000002124 -0.000001487 33 1 0.000000023 0.000004047 0.000000140 34 1 -0.000004046 0.000004727 -0.000001637 35 1 0.000000639 0.000002893 -0.000000905 36 1 0.000000794 0.000002063 0.000001652 37 1 -0.000002081 0.000000204 0.000000453 38 1 0.000001597 -0.000001694 -0.000000794 39 1 -0.000001887 -0.000000907 0.000001141 40 1 -0.000001659 0.000000562 -0.000002807 41 1 0.000000481 0.000000277 -0.000002365 42 1 -0.000001678 0.000001080 0.000001911 43 1 -0.000000485 0.000001540 -0.000000021 44 1 -0.000001934 0.000005312 -0.000009007 45 1 0.000003960 0.000001879 0.000005123 46 1 -0.000002578 0.000000763 -0.000000891 47 1 -0.000005244 -0.000002413 0.000000689 48 1 -0.000000339 0.000001791 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037506 RMS 0.000007617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016317 RMS 0.000004391 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= -9.92D-08 DEPred=-1.06D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.96D-03 DXMaxT set to 1.01D-01 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00287 0.00321 0.00741 0.00956 Eigenvalues --- 0.00974 0.01114 0.01269 0.01562 0.01639 Eigenvalues --- 0.01811 0.01885 0.02030 0.02116 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02231 0.02238 0.02243 0.02249 0.02261 Eigenvalues --- 0.02263 0.02273 0.02290 0.02299 0.02305 Eigenvalues --- 0.02392 0.02473 0.02526 0.02576 0.03136 Eigenvalues --- 0.04392 0.04456 0.04654 0.05116 0.05401 Eigenvalues --- 0.05525 0.05601 0.05935 0.06003 0.06763 Eigenvalues --- 0.06918 0.08202 0.08570 0.09578 0.12701 Eigenvalues --- 0.15436 0.15699 0.15988 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16030 0.16096 0.16508 0.17173 Eigenvalues --- 0.18641 0.19296 0.20576 0.22009 0.22110 Eigenvalues --- 0.22371 0.22919 0.22996 0.23513 0.23647 Eigenvalues --- 0.23912 0.24410 0.24726 0.24943 0.24982 Eigenvalues --- 0.25015 0.25049 0.25190 0.25816 0.26132 Eigenvalues --- 0.26680 0.27905 0.28888 0.29664 0.30305 Eigenvalues --- 0.30903 0.32744 0.33578 0.34550 0.34666 Eigenvalues --- 0.34697 0.34744 0.35037 0.35062 0.35430 Eigenvalues --- 0.35497 0.35534 0.35566 0.35580 0.35621 Eigenvalues --- 0.35667 0.35838 0.35934 0.36110 0.36321 Eigenvalues --- 0.38069 0.40140 0.40441 0.42193 0.42799 Eigenvalues --- 0.43352 0.43693 0.44612 0.46084 0.46903 Eigenvalues --- 0.46999 0.47093 0.47244 0.47270 0.47646 Eigenvalues --- 0.48114 0.48566 0.49325 0.50607 0.52371 Eigenvalues --- 0.52567 0.53298 0.54014 0.56049 0.60375 Eigenvalues --- 0.64668 0.65752 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.65770659D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05151 0.07390 0.02684 -0.13875 -0.02919 RFO-DIIS coefs: -0.03977 0.03777 0.02667 -0.00569 -0.00329 Iteration 1 RMS(Cart)= 0.00036532 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00001 0.00002 0.00001 0.00003 3.27782 R2 3.24730 -0.00000 -0.00001 -0.00000 -0.00001 3.24728 R3 2.56428 -0.00000 -0.00000 -0.00001 -0.00001 2.56427 R4 2.54417 0.00001 -0.00000 0.00002 0.00002 2.54418 R5 2.65927 -0.00000 0.00003 -0.00004 -0.00001 2.65926 R6 1.84683 -0.00000 -0.00001 0.00000 -0.00001 1.84681 R7 2.55582 0.00001 -0.00004 0.00006 0.00002 2.55584 R8 2.53899 -0.00001 0.00003 -0.00005 -0.00001 2.53898 R9 2.73854 0.00000 0.00003 -0.00001 0.00002 2.73856 R10 2.48979 -0.00001 -0.00001 -0.00000 -0.00001 2.48978 R11 2.56696 -0.00000 0.00003 -0.00002 0.00001 2.56697 R12 2.49349 0.00000 -0.00004 0.00005 0.00001 2.49350 R13 2.45795 -0.00002 0.00001 -0.00002 -0.00002 2.45794 R14 2.61095 0.00000 -0.00001 0.00002 0.00001 2.61096 R15 2.18719 -0.00001 0.00001 -0.00002 -0.00000 2.18718 R16 2.04291 0.00000 -0.00001 0.00001 0.00000 2.04291 R17 2.04160 0.00000 -0.00001 0.00001 0.00001 2.04161 R18 2.93237 -0.00001 0.00004 -0.00007 -0.00002 2.93234 R19 2.05914 0.00001 -0.00001 0.00002 0.00001 2.05915 R20 2.05843 0.00000 -0.00001 0.00002 0.00001 2.05843 R21 2.95409 -0.00001 0.00006 -0.00005 0.00000 2.95409 R22 2.88275 -0.00001 0.00000 -0.00005 -0.00004 2.88270 R23 2.90105 -0.00001 0.00000 -0.00004 -0.00004 2.90101 R24 2.84770 -0.00000 -0.00004 0.00003 -0.00000 2.84770 R25 2.06304 0.00000 -0.00002 0.00002 -0.00000 2.06304 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00001 2.06222 R27 2.06327 0.00001 -0.00001 0.00002 0.00002 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00001 -0.00001 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78465 -0.00001 0.00002 -0.00003 -0.00001 2.78464 R32 2.70978 0.00001 -0.00002 0.00004 0.00002 2.70980 R33 2.64397 -0.00001 0.00001 -0.00004 -0.00002 2.64394 R34 2.64249 -0.00001 0.00002 -0.00004 -0.00002 2.64247 R35 2.61455 0.00000 0.00000 0.00001 0.00001 2.61456 R36 2.04822 0.00000 -0.00001 0.00001 0.00000 2.04822 R37 2.64233 -0.00001 0.00001 -0.00004 -0.00003 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64077 -0.00001 0.00001 -0.00002 -0.00001 2.64076 R40 2.61626 0.00000 0.00000 0.00001 0.00001 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00001 -0.00001 2.04802 R42 2.04624 0.00000 -0.00001 0.00001 0.00000 2.04624 R43 2.63153 0.00000 0.00001 0.00000 0.00001 2.63154 R44 2.63187 0.00001 -0.00001 0.00001 0.00000 2.63187 R45 2.61472 -0.00001 -0.00000 -0.00002 -0.00002 2.61469 R46 2.04330 -0.00000 0.00001 -0.00000 0.00000 2.04330 R47 2.61332 -0.00000 0.00001 -0.00001 0.00000 2.61332 R48 2.62498 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00001 -0.00001 -0.00000 2.04678 R50 2.61189 0.00001 0.00001 0.00001 0.00002 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00003 0.00004 0.00001 1.56251 A2 1.86278 -0.00001 0.00012 -0.00018 -0.00005 1.86273 A3 1.90974 -0.00000 0.00007 -0.00009 -0.00002 1.90972 A4 2.11321 0.00000 -0.00010 0.00008 -0.00002 2.11320 A5 2.25993 0.00000 0.00003 0.00000 0.00003 2.25996 A6 1.79153 0.00000 -0.00012 0.00014 0.00002 1.79155 A7 1.78798 0.00000 -0.00010 0.00010 0.00000 1.78798 A8 1.96041 0.00000 -0.00003 0.00005 0.00002 1.96043 A9 2.00637 -0.00000 0.00014 -0.00016 -0.00002 2.00636 A10 2.12460 0.00001 -0.00008 0.00011 0.00003 2.12463 A11 2.15219 -0.00000 -0.00007 0.00005 -0.00002 2.15217 A12 1.92915 0.00000 0.00002 -0.00000 0.00001 1.92917 A13 2.14576 0.00000 -0.00002 0.00000 -0.00001 2.14575 A14 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A15 1.96761 0.00002 0.00004 0.00003 0.00006 1.96768 A16 1.89739 -0.00000 0.00004 -0.00007 -0.00003 1.89737 A17 1.85718 -0.00001 -0.00003 -0.00003 -0.00006 1.85713 A18 1.92690 -0.00001 0.00003 -0.00005 -0.00003 1.92687 A19 1.91592 -0.00000 -0.00004 0.00005 0.00002 1.91594 A20 1.89642 0.00000 -0.00004 0.00006 0.00003 1.89645 A21 1.91516 0.00001 -0.00001 0.00002 0.00001 1.91517 A22 1.92460 -0.00001 -0.00004 -0.00006 -0.00009 1.92451 A23 1.86992 -0.00001 0.00002 -0.00008 -0.00006 1.86986 A24 1.91189 -0.00001 0.00002 -0.00002 0.00000 1.91189 A25 1.91404 0.00000 -0.00000 0.00006 0.00006 1.91410 A26 1.92786 0.00001 0.00001 0.00006 0.00008 1.92793 A27 1.94766 0.00000 -0.00001 0.00001 -0.00001 1.94765 A28 1.93269 -0.00000 -0.00013 0.00012 -0.00001 1.93269 A29 1.88248 -0.00000 0.00010 -0.00010 -0.00000 1.88247 A30 1.90810 -0.00000 0.00007 -0.00005 0.00002 1.90812 A31 1.90144 -0.00000 0.00000 -0.00001 -0.00001 1.90143 A32 1.89021 0.00000 -0.00002 0.00003 0.00001 1.89021 A33 1.92384 0.00000 0.00006 -0.00002 0.00003 1.92387 A34 1.92584 0.00000 -0.00002 0.00002 -0.00000 1.92583 A35 1.93360 -0.00000 -0.00004 0.00000 -0.00003 1.93357 A36 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A37 1.89559 0.00000 0.00001 -0.00001 0.00001 1.89560 A38 1.88809 0.00000 -0.00002 0.00001 -0.00000 1.88808 A39 1.98333 -0.00000 0.00004 -0.00006 -0.00002 1.98331 A40 2.14215 -0.00001 -0.00002 -0.00006 -0.00007 2.14207 A41 2.15734 0.00002 -0.00002 0.00011 0.00009 2.15743 A42 1.92820 -0.00000 0.00003 -0.00003 0.00000 1.92820 A43 2.10940 0.00000 -0.00002 0.00002 0.00001 2.10940 A44 2.24538 0.00000 -0.00001 0.00001 -0.00001 2.24537 A45 1.99026 -0.00000 0.00000 -0.00001 -0.00001 1.99025 A46 2.08640 -0.00000 0.00000 -0.00000 0.00000 2.08640 A47 2.20646 0.00000 -0.00000 0.00001 0.00000 2.20646 A48 2.11242 0.00000 0.00001 0.00001 0.00002 2.11244 A49 2.09401 0.00000 -0.00001 0.00001 -0.00000 2.09401 A50 2.07675 -0.00000 0.00000 -0.00001 -0.00001 2.07674 A51 2.10756 0.00000 -0.00000 0.00001 0.00001 2.10757 A52 2.09802 -0.00000 0.00000 -0.00001 -0.00000 2.09801 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08945 0.00000 -0.00001 0.00002 0.00001 2.08946 A55 2.09927 -0.00000 -0.00001 0.00001 0.00000 2.09927 A56 2.09443 -0.00000 0.00002 -0.00003 -0.00001 2.09442 A57 2.09318 0.00000 -0.00001 0.00002 0.00001 2.09319 A58 2.09437 0.00000 -0.00001 0.00002 0.00001 2.09438 A59 2.09563 -0.00001 0.00002 -0.00005 -0.00002 2.09561 A60 2.08960 0.00000 -0.00002 0.00003 0.00001 2.08961 A61 2.09414 -0.00000 0.00002 -0.00003 -0.00001 2.09413 A62 2.09944 -0.00000 -0.00000 0.00000 0.00000 2.09944 A63 2.10734 0.00000 0.00001 -0.00000 0.00001 2.10735 A64 2.08385 -0.00000 -0.00001 -0.00001 -0.00002 2.08383 A65 2.09197 0.00000 0.00000 0.00001 0.00001 2.09198 A66 2.10604 -0.00001 -0.00001 -0.00003 -0.00004 2.10600 A67 2.13519 0.00001 0.00002 0.00002 0.00004 2.13523 A68 2.04186 -0.00000 -0.00001 0.00001 -0.00000 2.04186 A69 2.09176 -0.00000 0.00001 -0.00001 0.00000 2.09176 A70 2.09063 0.00000 0.00001 0.00001 0.00002 2.09065 A71 2.10079 -0.00000 -0.00002 -0.00000 -0.00002 2.10077 A72 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07464 -0.00000 0.00002 -0.00003 -0.00001 2.07463 A74 2.14051 0.00001 -0.00002 0.00003 0.00001 2.14053 A75 2.06138 -0.00000 0.00001 -0.00002 -0.00001 2.06137 A76 2.09964 0.00000 -0.00001 0.00002 0.00001 2.09965 A77 2.12216 0.00000 -0.00000 0.00000 -0.00000 2.12216 A78 2.07930 0.00000 -0.00001 0.00002 0.00001 2.07931 A79 2.12245 -0.00000 -0.00000 -0.00001 -0.00001 2.12243 A80 2.08144 -0.00000 0.00001 -0.00001 -0.00000 2.08144 A81 2.07795 0.00001 0.00000 0.00003 0.00003 2.07798 A82 2.05367 -0.00001 -0.00001 -0.00001 -0.00002 2.05365 A83 2.15156 -0.00000 0.00001 -0.00002 -0.00001 2.15154 A84 3.14146 -0.00000 -0.00007 0.00004 -0.00004 3.14142 A85 3.14200 -0.00001 -0.00001 -0.00012 -0.00013 3.14187 D1 0.00031 0.00000 -0.00001 0.00008 0.00007 0.00038 D2 3.11343 0.00000 0.00005 0.00000 0.00006 3.11349 D3 0.00688 -0.00000 -0.00002 -0.00004 -0.00006 0.00682 D4 -3.11445 -0.00000 0.00002 -0.00009 -0.00008 -3.11453 D5 1.27152 -0.00000 -0.00010 -0.00008 -0.00018 1.27134 D6 -0.83599 0.00000 -0.00010 -0.00004 -0.00014 -0.83612 D7 -2.93479 -0.00000 -0.00010 -0.00004 -0.00014 -2.93493 D8 0.00090 0.00000 0.00002 0.00003 0.00005 0.00096 D9 3.11835 -0.00000 0.00005 -0.00010 -0.00005 3.11831 D10 -0.00146 -0.00000 -0.00001 -0.00002 -0.00003 -0.00150 D11 -3.13404 0.00000 0.00008 -0.00004 0.00003 -3.13401 D12 -3.11626 0.00000 -0.00004 0.00012 0.00008 -3.11618 D13 0.03434 0.00000 0.00005 0.00010 0.00015 0.03449 D14 -1.55993 0.00000 0.00027 0.00012 0.00039 -1.55954 D15 2.58080 0.00000 0.00019 0.00021 0.00040 2.58120 D16 0.54117 0.00000 0.00023 0.00018 0.00041 0.54158 D17 1.55216 0.00000 0.00031 -0.00004 0.00027 1.55243 D18 -0.59030 0.00000 0.00022 0.00005 0.00027 -0.59002 D19 -2.62993 0.00000 0.00026 0.00002 0.00029 -2.62964 D20 -0.00008 -0.00000 -0.00003 -0.00003 -0.00006 -0.00014 D21 3.13442 -0.00000 0.00003 -0.00005 -0.00002 3.13439 D22 -0.00076 0.00000 0.00002 0.00002 0.00004 -0.00072 D23 -3.13513 0.00000 -0.00003 0.00004 0.00000 -3.13513 D24 0.00130 -0.00000 -0.00001 0.00001 -0.00000 0.00130 D25 3.13349 -0.00000 -0.00010 0.00002 -0.00007 3.13341 D26 -0.00740 -0.00000 0.00004 -0.00010 -0.00006 -0.00746 D27 -3.12024 -0.00000 -0.00003 -0.00002 -0.00004 -3.12029 D28 0.01304 0.00000 -0.00005 0.00007 0.00001 0.01305 D29 -3.14061 0.00000 -0.00004 0.00008 0.00003 -3.14058 D30 0.92710 0.00000 -0.00034 0.00002 -0.00032 0.92678 D31 3.04228 -0.00001 -0.00038 -0.00005 -0.00043 3.04186 D32 -1.12241 0.00000 -0.00035 0.00006 -0.00029 -1.12270 D33 3.05297 0.00000 -0.00024 -0.00009 -0.00033 3.05264 D34 -1.11504 -0.00001 -0.00028 -0.00015 -0.00043 -1.11547 D35 1.00345 0.00000 -0.00025 -0.00004 -0.00030 1.00316 D36 -1.13995 0.00000 -0.00030 -0.00001 -0.00030 -1.14025 D37 0.97523 -0.00001 -0.00033 -0.00007 -0.00041 0.97483 D38 3.09373 0.00000 -0.00031 0.00004 -0.00027 3.09346 D39 -1.05509 0.00000 -0.00001 0.00000 -0.00001 -1.05510 D40 1.07478 -0.00000 -0.00002 0.00003 0.00001 1.07479 D41 3.14022 0.00000 -0.00007 0.00008 0.00001 3.14023 D42 3.11863 0.00000 0.00002 0.00002 0.00003 3.11866 D43 -1.03469 0.00000 0.00000 0.00004 0.00005 -1.03464 D44 1.03075 0.00000 -0.00004 0.00009 0.00005 1.03080 D45 1.00848 -0.00000 -0.00000 -0.00009 -0.00010 1.00839 D46 3.13836 -0.00001 -0.00002 -0.00006 -0.00008 3.13828 D47 -1.07939 -0.00000 -0.00006 -0.00002 -0.00008 -1.07946 D48 -0.00996 -0.00000 0.00002 -0.00005 -0.00003 -0.00999 D49 -3.13611 -0.00000 0.00002 -0.00002 0.00000 -3.13611 D50 2.06764 0.00000 0.00001 -0.00003 -0.00002 2.06762 D51 -1.05852 0.00000 0.00001 0.00000 0.00002 -1.05850 D52 -2.10669 0.00000 0.00004 0.00003 0.00008 -2.10661 D53 1.05034 0.00001 0.00005 0.00006 0.00011 1.05045 D54 1.00359 -0.00000 0.00007 0.00005 0.00011 1.00371 D55 3.09764 -0.00000 0.00009 0.00005 0.00013 3.09777 D56 -1.09501 -0.00000 0.00003 0.00007 0.00010 -1.09491 D57 -1.14038 0.00000 0.00019 -0.00008 0.00011 -1.14027 D58 0.95366 0.00000 0.00021 -0.00008 0.00013 0.95379 D59 3.04419 0.00000 0.00016 -0.00006 0.00010 3.04429 D60 3.08023 -0.00000 0.00018 -0.00008 0.00010 3.08033 D61 -1.10892 -0.00000 0.00020 -0.00008 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3.11372 0.00000 0.00002 -0.00001 0.00002 3.11373 D81 -3.13283 -0.00000 0.00000 -0.00002 -0.00002 -3.13284 D82 0.00083 -0.00000 -0.00000 -0.00000 -0.00001 0.00083 D83 0.00711 -0.00000 0.00000 -0.00001 -0.00001 0.00710 D84 3.14077 0.00000 -0.00000 0.00000 -0.00000 3.14077 D85 0.00659 -0.00000 0.00000 -0.00001 -0.00001 0.00658 D86 3.13916 -0.00000 0.00001 -0.00002 -0.00001 3.13915 D87 -3.11763 -0.00000 -0.00002 0.00001 -0.00001 -3.11764 D88 0.01493 0.00000 -0.00002 0.00001 -0.00001 0.01493 D89 3.13851 0.00000 -0.00001 0.00000 -0.00000 3.13850 D90 0.00040 0.00000 -0.00000 0.00001 0.00000 0.00040 D91 0.00592 0.00000 -0.00001 0.00001 -0.00001 0.00591 D92 -3.13219 0.00000 -0.00001 0.00001 -0.00000 -3.13219 D93 3.14154 -0.00000 0.00001 0.00000 0.00001 3.14155 D94 0.00335 -0.00000 0.00001 -0.00000 0.00001 0.00336 D95 -0.00354 -0.00000 0.00001 -0.00000 0.00000 -0.00354 D96 3.14146 -0.00000 0.00001 -0.00001 -0.00000 3.14146 D97 -0.00028 0.00000 -0.00000 0.00001 0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D99 3.13790 0.00000 -0.00000 0.00001 0.00001 3.13791 D100 0.00428 -0.00000 0.00000 -0.00001 -0.00001 0.00427 D101 -3.12676 0.00000 0.00001 0.00002 0.00003 -3.12673 D102 0.01492 0.00000 0.00004 -0.00001 0.00003 0.01495 D103 0.00020 -0.00000 0.00000 -0.00001 -0.00000 0.00019 D104 -3.14131 -0.00000 0.00004 -0.00004 0.00000 -3.14131 D105 -0.01165 0.00000 0.00008 -0.00004 0.00004 -0.01160 D106 3.12680 -0.00000 -0.00001 -0.00000 -0.00001 3.12679 D107 -3.13834 0.00000 0.00008 -0.00001 0.00007 -3.13826 D108 0.00011 0.00000 -0.00001 0.00003 0.00002 0.00013 D109 3.14090 -0.00000 0.00001 -0.00003 -0.00002 3.14088 D110 -0.00038 0.00000 -0.00001 0.00001 -0.00000 -0.00038 D111 -0.00078 -0.00000 -0.00002 0.00000 -0.00002 -0.00080 D112 3.14113 0.00000 -0.00005 0.00004 -0.00001 3.14112 D113 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D114 0.00048 0.00000 -0.00003 0.00004 0.00001 0.00050 D115 0.00024 -0.00000 0.00003 -0.00003 0.00000 0.00024 D116 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D117 0.00008 0.00000 -0.00003 0.00004 0.00001 0.00009 D118 -3.14105 -0.00000 -0.00005 0.00003 -0.00002 -3.14106 D119 -3.14145 0.00000 -0.00000 0.00001 0.00001 -3.14144 D120 0.00061 -0.00000 -0.00002 0.00000 -0.00002 0.00060 D121 3.13824 -0.00000 -0.00007 -0.00001 -0.00008 3.13816 D122 -0.00026 -0.00000 0.00003 -0.00005 -0.00002 -0.00028 D123 -0.00381 -0.00000 -0.00005 0.00000 -0.00005 -0.00386 D124 3.14088 0.00000 0.00004 -0.00004 0.00000 3.14089 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002200 0.000006 NO RMS Displacement 0.000365 0.000004 NO Predicted change in Energy=-1.822370D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977967 7.926737 6.673770 2 9 0 -1.989445 10.819102 2.821422 3 9 0 2.367888 9.376101 -0.054608 4 8 0 1.084432 8.418708 4.470103 5 7 0 1.125642 11.197612 5.089391 6 7 0 2.142765 10.918734 5.936104 7 7 0 2.702198 12.622988 4.567202 8 7 0 -0.492353 7.381449 6.489892 9 7 0 3.769382 4.254432 11.989831 10 6 0 3.059963 11.796736 5.584315 11 6 0 1.480365 12.212981 4.284174 12 6 0 -0.102084 10.428121 5.115859 13 6 0 -0.055196 9.191484 4.179701 14 6 0 -1.351211 8.339212 4.373835 15 6 0 -1.368719 7.117831 3.443993 16 6 0 -1.478374 7.879621 5.803333 17 6 0 -2.193719 7.228978 8.034266 18 6 0 -0.874466 7.012829 7.765468 19 6 0 2.985466 4.722291 11.278370 20 6 0 0.121086 6.429825 8.682196 21 6 0 -0.114097 6.371882 10.060185 22 6 0 0.818587 5.810486 10.914110 23 6 0 2.013952 5.301699 10.397062 24 6 0 2.264180 5.361198 9.023505 25 6 0 1.322240 5.921773 8.177771 26 6 0 0.069765 9.649400 2.729967 27 6 0 1.179011 9.294991 1.966315 28 6 0 1.283540 9.734324 0.658450 29 6 0 0.320716 10.524678 0.057827 30 6 0 -0.791168 10.885491 0.808194 31 6 0 -0.893010 10.445643 2.114539 32 1 0 4.018333 11.848163 6.081882 33 1 0 0.825589 12.618142 3.526338 34 1 0 0.912540 7.973522 5.322959 35 1 0 -2.207787 8.974575 4.140525 36 1 0 -2.743928 7.003315 8.934943 37 1 0 -1.026938 6.783127 10.475372 38 1 0 0.629490 5.771675 11.980414 39 1 0 3.191209 4.966542 8.624246 40 1 0 1.510749 5.962556 7.112262 41 1 0 1.954037 8.677624 2.399135 42 1 0 0.441131 10.847134 -0.969134 43 1 0 -1.579644 11.502359 0.394234 44 1 0 -0.929962 11.081240 4.841267 45 1 0 -0.240385 10.104851 6.146826 46 1 0 -0.486556 6.499173 3.617022 47 1 0 -2.259667 6.513925 3.627391 48 1 0 -1.376941 7.427750 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917676 0.000000 3 F 8.714924 5.416655 0.000000 4 O 4.647717 4.234237 4.799674 0.000000 5 N 5.481651 3.871785 5.596588 2.847372 0.000000 6 N 5.976461 5.175550 6.190236 3.085345 1.352492 7 N 7.665290 5.321021 5.658195 4.505837 2.188585 8 N 2.551359 5.245609 7.415531 2.764363 4.375205 9 N 9.342004 12.661702 13.162986 9.005357 10.139684 10 C 7.253992 5.838309 6.175426 4.068816 2.084585 11 C 6.630142 4.015236 5.259336 3.819404 1.343568 12 C 4.117610 2.996571 5.825911 2.421273 1.449182 13 C 4.045066 2.869735 4.882089 1.407220 2.499293 14 C 2.847134 2.994526 5.875197 2.438841 3.849321 15 C 3.698036 3.804248 5.594840 2.960259 5.057053 16 C 1.734550 4.218238 7.165797 2.938722 4.277812 17 C 1.718389 6.332808 9.531436 4.986480 5.953193 18 C 2.540030 6.338334 8.789283 4.083283 5.354833 19 C 8.187389 11.551658 12.266855 7.976837 9.148344 20 C 3.984802 7.620286 9.490017 4.756618 6.053857 21 C 4.699695 8.700252 10.839494 6.072478 7.037999 22 C 6.072300 9.922846 11.637299 6.956919 7.939948 23 C 6.758179 10.191135 11.223343 6.760813 7.982623 24 C 6.291530 9.292355 9.926849 5.610137 7.130025 25 C 4.977317 7.977566 8.988761 4.476386 6.116472 26 C 5.273502 2.370002 3.620763 2.360557 3.013091 27 C 6.427498 3.618458 2.346090 2.654388 3.657378 28 C 7.590250 4.070335 1.346323 4.037225 4.668980 29 C 7.835899 3.613999 2.350060 4.948389 5.139784 30 C 6.923965 2.343792 3.605874 4.797132 4.701087 31 C 5.610572 1.356954 4.059874 3.683398 3.672895 32 H 8.042147 6.912522 6.818473 4.792366 3.126646 33 H 6.810481 3.414361 5.070768 4.311953 2.133324 34 H 4.118608 4.772476 5.744866 0.977292 3.239556 35 H 2.847538 2.278154 6.220705 3.355044 4.117523 36 H 2.453647 7.246007 10.610034 6.049337 6.881423 37 H 4.423408 8.706232 11.363488 6.572387 7.289039 38 H 6.768937 10.780653 12.682889 7.976122 8.784826 39 H 7.115184 9.734700 9.769574 5.797659 7.455736 40 H 4.919233 7.365372 7.984423 3.632552 5.625490 41 H 6.569704 4.507250 2.584569 2.261009 3.778102 42 H 8.867521 4.502977 2.590886 5.991359 6.107136 43 H 7.360228 2.554607 4.506156 5.763585 5.427333 44 H 4.183693 2.295864 6.144339 3.359259 2.073793 45 H 3.537825 3.824614 6.766975 2.722061 2.044096 46 H 4.193898 4.642569 5.468586 2.623045 5.180964 47 H 3.434010 4.388298 6.569888 3.939715 5.961098 48 H 4.593120 3.472167 4.881988 3.366759 5.264959 6 7 8 9 10 6 N 0.000000 7 N 2.256400 0.000000 8 N 4.445549 6.432389 0.000000 9 N 9.149121 11.236860 7.628233 0.000000 10 C 1.317534 1.358384 5.738795 9.920699 0.000000 11 C 2.200618 1.319502 5.665731 11.311731 2.087763 12 C 2.439845 3.603118 3.364891 10.017693 3.477225 13 C 3.301420 4.419118 2.967207 10.000001 4.297033 14 C 4.615461 5.900699 2.476418 10.045362 5.733950 15 C 5.743517 6.938351 3.180411 10.374511 6.788693 16 C 4.729321 6.442416 1.300683 8.885589 5.999021 17 C 6.068087 8.067582 2.302821 7.749387 7.380234 18 C 5.263682 7.382094 1.381660 6.857064 6.566805 19 C 8.224710 10.370199 6.488132 1.157408 9.081607 20 C 5.637243 7.870869 2.467406 5.383572 6.858396 21 C 6.540285 8.785255 3.729517 4.825820 7.716030 22 C 7.254529 9.499548 4.874443 3.505092 8.322600 23 C 7.174108 9.384147 5.086541 2.591373 8.151207 24 C 6.358694 8.531359 4.254301 3.505661 7.340126 25 C 5.537865 7.736070 2.876167 4.827042 6.652885 26 C 4.023413 4.375770 4.426807 11.337457 4.658287 27 C 4.395973 4.490020 5.188242 11.514692 4.783997 28 C 5.476743 5.063133 6.534182 12.829997 5.627909 29 C 6.166788 5.514420 7.205028 13.913375 6.297909 30 C 5.908005 5.417808 6.682013 13.776740 6.202653 31 C 4.903478 4.866406 5.356633 12.553500 5.430542 32 H 2.098297 2.151005 6.361155 9.624479 1.081061 33 H 3.229537 2.145946 6.159754 12.257580 3.146808 34 H 3.250180 5.039005 1.919898 8.151096 4.392800 35 H 5.092264 6.131959 3.316669 10.936997 6.148033 36 H 6.942860 8.962041 3.345273 7.701423 8.239463 37 H 6.910515 9.105872 4.065443 5.629615 8.109345 38 H 8.081826 10.304966 5.830586 3.487268 9.116943 39 H 6.614675 8.678704 4.894473 3.488345 7.477296 40 H 5.132884 7.228986 2.532394 5.640017 6.226745 41 H 4.191460 4.563568 4.939553 10.716415 4.593179 42 H 7.112172 6.238357 8.277646 14.915621 7.120935 43 H 6.701437 6.083062 7.437819 14.683405 6.967750 44 H 3.265995 3.955336 4.074055 10.944912 4.121111 45 H 2.527096 4.182705 2.756465 9.189469 3.751159 46 H 5.641275 6.969370 3.005300 9.656905 6.671748 47 H 6.641829 7.926159 3.474178 10.553916 7.748297 48 H 6.090595 6.952443 4.186931 11.338558 6.994887 11 12 13 14 15 11 C 0.000000 12 C 2.526177 0.000000 13 C 3.390915 1.551729 0.000000 14 C 4.799161 2.544496 1.563237 0.000000 15 C 5.897774 3.918868 2.562547 1.535149 0.000000 16 C 5.462599 2.976852 2.526380 1.506937 2.481699 17 C 7.238948 4.809008 4.825182 3.916784 4.665145 18 C 6.686271 4.391039 4.274981 3.672840 4.350914 19 C 10.358308 8.947961 8.922467 8.919725 9.277661 20 C 7.391558 5.362363 5.284913 4.937144 5.489229 21 C 8.367978 6.395278 6.521788 6.142916 6.775287 22 C 9.240452 7.469264 7.585968 7.340142 7.892788 23 C 9.242182 7.658258 7.620196 7.538572 7.942667 24 C 8.367948 6.822215 6.596441 6.599928 6.885830 25 C 7.400297 5.631268 5.345363 5.240351 5.574986 26 C 3.313201 2.515635 1.525461 2.537335 2.997985 27 C 3.738710 3.583967 2.536348 3.621007 3.662580 28 C 4.396403 4.719089 3.806061 4.763647 4.651856 29 C 4.696505 5.076590 4.348397 5.118547 5.091848 30 C 4.359418 4.386342 3.844265 4.417123 4.634249 31 C 3.669293 3.103835 2.557291 3.122725 3.614980 32 H 3.131474 4.464029 5.222057 6.637934 7.639033 33 H 1.080372 2.860654 3.597867 4.875033 5.922431 34 H 4.401649 2.664096 1.930540 2.481761 3.076827 35 H 4.910232 2.738259 2.163847 1.091716 2.153298 36 H 8.161797 5.770099 5.884700 4.952574 5.661700 37 H 8.608184 6.547192 6.810282 6.305182 7.047633 38 H 10.072067 8.327053 8.544883 8.268946 8.869919 39 H 8.618241 7.278969 6.938534 7.076332 7.228831 40 H 6.860527 5.150547 4.634445 4.619339 4.804393 41 H 4.034413 3.830465 2.733402 3.865052 3.816463 42 H 5.526553 6.123544 5.431207 6.168426 6.054663 43 H 5.000028 5.062698 4.689759 5.088703 5.345054 44 H 2.720453 1.089654 2.184962 2.813301 4.225339 45 H 3.297676 1.089277 2.176721 2.737683 4.183387 46 H 6.079595 4.222674 2.784101 2.169364 1.091278 47 H 6.848244 4.710800 3.511988 2.171208 1.091845 48 H 5.883986 4.244489 2.834285 2.176326 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228454 1.363599 0.000000 19 C 7.737611 6.605426 5.699659 0.000000 20 C 3.598338 2.533136 1.473569 4.226164 0.000000 21 C 4.717554 3.027175 2.500940 3.716506 1.399114 22 C 5.973056 4.402228 3.771738 2.451982 2.418993 23 C 6.320156 5.196317 4.265702 1.433965 2.792199 24 C 5.542443 4.933564 3.763195 2.452116 2.418948 25 C 4.161077 3.753844 2.487150 3.717363 1.398333 26 C 3.869681 6.254390 5.761887 10.288485 6.767373 27 C 4.877261 7.243186 6.561647 10.530301 7.377767 28 C 6.126819 8.530577 7.910324 11.865906 8.755085 29 C 6.576008 8.989304 8.553903 12.910041 9.549210 30 C 5.870172 8.219084 7.962921 12.722915 9.093133 31 C 4.531480 6.861628 6.611924 11.479334 7.764618 32 H 6.785330 7.983625 7.081977 8.879660 7.162999 33 H 5.739906 7.647269 7.230487 11.274020 8.085448 34 H 2.440501 4.189795 3.175244 7.094677 3.780725 35 H 2.120353 4.267144 4.332021 9.797991 5.703173 36 H 3.489488 1.079293 2.205143 6.597020 2.932759 37 H 4.820171 2.742110 2.723893 4.581619 2.158300 38 H 6.858780 5.066195 4.644149 2.672956 3.401452 39 H 6.184543 5.870616 4.631900 2.673268 3.401501 40 H 3.784612 4.022064 2.686820 4.590153 2.148069 41 H 4.899675 7.145429 6.290429 9.774933 6.920200 42 H 7.639171 10.054585 9.629431 13.927982 10.619003 43 H 6.510978 8.775475 8.659575 13.611538 9.864755 44 H 3.387726 5.160644 5.010589 9.859163 6.123161 45 H 2.569484 3.955830 3.547204 8.106220 4.479350 46 H 2.769350 4.791562 4.198085 8.597006 5.101964 47 H 2.685194 4.464997 4.392194 9.447690 5.588033 48 H 3.436942 5.698869 5.407143 10.257474 6.537155 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405695 1.398249 0.000000 24 C 2.784311 2.421980 1.397431 0.000000 25 C 2.410217 2.784529 2.405870 1.384471 0.000000 26 C 8.031689 9.070733 9.025892 7.925450 6.718815 27 C 8.702151 9.609096 9.365949 8.152070 7.069746 28 C 10.082263 10.990507 10.724841 9.489996 8.430731 29 C 10.838909 11.846111 11.706679 10.527201 9.387399 30 C 10.316512 11.422632 11.445253 10.360709 9.133217 31 C 8.963008 10.091912 10.174024 9.140745 7.882608 32 H 7.930544 8.369131 8.092868 7.335592 6.839866 33 H 9.087900 10.046064 10.106898 9.216921 8.168467 34 H 5.104953 5.995709 5.839373 4.727072 3.539418 35 H 6.797053 8.065473 8.393888 7.543108 6.170903 36 H 2.929316 4.246347 5.260296 5.271199 4.275134 37 H 1.083873 2.131779 3.383455 3.867978 3.396990 38 H 2.144866 1.083637 2.155137 3.403530 3.868143 39 H 3.868067 3.403682 2.154331 1.083764 2.145891 40 H 3.390859 3.867333 3.388194 2.140593 1.082824 41 H 8.263493 9.056187 8.681434 7.414658 6.433235 42 H 11.915621 12.912079 12.744254 11.544342 10.425996 43 H 11.040844 12.199046 12.305230 11.267349 10.007363 44 H 7.076779 8.229076 8.540292 7.772550 6.544064 45 H 5.409749 6.503075 6.798295 6.086901 4.905576 46 H 6.455175 7.444809 7.324987 6.171839 4.940199 47 H 6.782661 7.941458 8.097022 7.135266 5.821225 48 H 7.837268 8.942289 8.944690 7.837680 6.554568 26 27 28 29 30 26 C 0.000000 27 C 1.392551 0.000000 28 C 2.402425 1.383636 0.000000 29 C 2.823016 2.427164 1.382909 0.000000 30 C 2.441789 2.784338 2.377399 1.389073 0.000000 31 C 1.392727 2.374708 2.713585 2.389444 1.382164 32 H 5.626819 5.614119 6.431254 7.191190 7.202071 33 H 3.165265 3.688076 4.092787 4.082652 3.606145 34 H 3.200382 3.617229 4.999570 5.880498 5.636070 35 H 2.762663 4.037358 4.989132 5.046243 4.094245 36 H 7.308924 8.318835 9.601002 10.029717 9.215672 37 H 8.331242 9.142195 10.508084 11.150813 10.504252 38 H 10.045936 10.630048 12.013211 12.838787 12.368827 39 H 8.149546 8.192219 9.477596 10.607362 10.582247 40 H 5.905402 6.139703 7.478606 8.484939 8.323184 41 H 2.145759 1.081268 2.143866 3.400157 3.865478 42 H 3.905870 3.401540 2.144068 1.083110 2.163083 43 H 3.407294 3.867052 3.375438 2.163423 1.083320 44 H 2.739928 3.987957 4.920338 4.975465 4.040205 45 H 3.461005 4.488567 5.708056 6.129192 5.423444 46 H 3.319683 3.649048 4.727852 5.433622 5.217479 47 H 4.007845 4.724194 5.633817 5.957038 5.405085 48 H 2.671903 3.194622 3.927284 4.236529 3.850422 31 32 33 34 35 31 C 0.000000 32 H 6.467470 0.000000 33 H 3.109101 4.161405 0.000000 34 H 4.434563 5.023421 4.980753 0.000000 35 H 2.827950 7.126777 4.780604 3.483777 0.000000 36 H 7.860879 8.794356 8.574424 5.230439 5.211502 37 H 9.128827 8.391192 9.261120 5.632582 6.806404 38 H 11.022680 9.121439 10.880440 7.017832 8.931549 39 H 9.438096 7.382713 9.493777 5.013258 8.081908 40 H 7.131154 6.479972 7.591121 2.757435 5.633027 41 H 3.363415 5.279797 4.251077 3.182644 4.521217 42 H 3.383809 7.969646 4.847014 6.933275 6.052426 43 H 2.132502 7.987883 4.103680 6.554083 4.562779 44 H 2.800070 5.158771 2.678257 3.644825 2.561623 45 H 4.098950 4.602178 3.784163 2.559405 3.028768 46 H 4.242320 7.414935 6.258732 2.653564 3.060116 47 H 4.428868 8.596040 6.840356 3.881788 2.514119 48 H 3.069538 7.888091 5.750222 3.754534 2.473922 36 37 38 39 40 36 H 0.000000 37 H 2.317210 0.000000 38 H 4.708692 2.456000 0.000000 39 H 6.282581 4.951707 4.298198 0.000000 40 H 4.744220 4.292284 4.950955 2.470239 0.000000 41 H 8.221373 8.814814 10.099499 7.352192 5.457258 42 H 11.091000 12.233074 13.909945 11.583489 9.503270 43 H 9.723202 11.144774 13.113374 11.541708 9.239689 44 H 6.056247 7.087054 9.032763 8.287611 6.108635 45 H 4.864242 5.512607 7.318733 6.657001 4.599690 46 H 5.799153 6.885464 8.468834 6.399000 4.061267 47 H 5.352021 6.963257 8.869677 7.554800 5.163755 48 H 6.692076 8.110873 9.929556 8.105243 5.719468 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948298 2.524208 0.000000 44 H 4.478708 5.974567 4.513926 0.000000 45 H 4.571395 7.186955 6.069510 1.770123 0.000000 46 H 3.490759 6.387346 6.050874 4.763478 4.411510 47 H 4.893415 6.870156 5.983327 4.909376 4.829058 48 H 3.557753 5.131606 4.545057 4.417989 4.744924 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772484 1.768144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299074 0.0724514 0.0654899 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4500017667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000090 -0.000076 0.000083 Rot= 1.000000 0.000002 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2370 2301. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827380 A.U. after 6 cycles NFock= 6 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 -0.000004323 0.000002234 0.000002236 2 9 0.000003489 -0.000002059 0.000002266 3 9 0.000003516 -0.000000613 -0.000003558 4 8 0.000003574 -0.000009373 0.000006558 5 7 -0.000000704 0.000005028 -0.000002996 6 7 0.000004685 -0.000003712 0.000008192 7 7 0.000000537 0.000001965 -0.000000208 8 7 -0.000008013 0.000008241 -0.000006814 9 7 -0.000005479 0.000001586 -0.000007240 10 6 -0.000006236 -0.000004438 -0.000006556 11 6 -0.000001814 -0.000005070 0.000004707 12 6 0.000003850 -0.000008665 -0.000001430 13 6 -0.000005077 0.000007439 -0.000003351 14 6 0.000006810 0.000006042 0.000002897 15 6 -0.000004731 0.000002283 0.000001554 16 6 0.000012047 -0.000011014 0.000004111 17 6 -0.000002362 0.000001235 -0.000002569 18 6 0.000001830 -0.000002060 0.000002833 19 6 0.000006064 -0.000007299 0.000008117 20 6 0.000000232 0.000000103 -0.000001970 21 6 0.000000960 -0.000002522 -0.000001239 22 6 -0.000001639 0.000000579 -0.000005051 23 6 -0.000000767 -0.000000257 -0.000002140 24 6 -0.000005519 0.000001626 -0.000002391 25 6 0.000001887 -0.000001042 0.000000655 26 6 -0.000002043 0.000004783 0.000000330 27 6 0.000006141 -0.000002367 -0.000002765 28 6 -0.000009729 0.000002283 0.000007492 29 6 0.000003770 0.000001936 -0.000004988 30 6 0.000002801 -0.000000586 0.000000988 31 6 -0.000001965 0.000004682 0.000002673 32 1 0.000000777 -0.000000406 -0.000000250 33 1 0.000001708 0.000001959 -0.000001196 34 1 0.000005213 -0.000002811 0.000003059 35 1 -0.000002999 0.000005566 -0.000000132 36 1 -0.000000159 0.000000578 0.000000381 37 1 -0.000000479 -0.000000518 0.000001604 38 1 -0.000000486 -0.000001238 0.000000805 39 1 0.000000540 -0.000001876 -0.000001484 40 1 0.000000678 -0.000000912 -0.000000976 41 1 -0.000002148 0.000002271 -0.000001566 42 1 -0.000000946 0.000000894 0.000001475 43 1 -0.000001071 0.000001598 0.000000987 44 1 -0.000000286 0.000002451 -0.000003947 45 1 -0.000001242 0.000001116 0.000002341 46 1 -0.000000087 0.000001107 0.000000027 47 1 -0.000000603 0.000000020 -0.000000097 48 1 -0.000000204 -0.000000767 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012047 RMS 0.000003840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015996 RMS 0.000002808 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.45D-08 DEPred=-1.82D-08 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.56D-03 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00301 0.00351 0.00683 0.00839 Eigenvalues --- 0.00967 0.01112 0.01260 0.01538 0.01639 Eigenvalues --- 0.01811 0.01885 0.02046 0.02117 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02230 0.02238 0.02243 0.02250 0.02263 Eigenvalues --- 0.02264 0.02275 0.02293 0.02300 0.02309 Eigenvalues --- 0.02394 0.02478 0.02530 0.02587 0.03142 Eigenvalues --- 0.04339 0.04614 0.04743 0.05117 0.05388 Eigenvalues --- 0.05546 0.05612 0.05955 0.06529 0.06713 Eigenvalues --- 0.06991 0.08254 0.08565 0.09575 0.12699 Eigenvalues --- 0.15651 0.15772 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16012 0.16034 0.16216 0.16856 0.17368 Eigenvalues --- 0.18596 0.19403 0.20540 0.21973 0.22072 Eigenvalues --- 0.22279 0.22958 0.23242 0.23417 0.23665 Eigenvalues --- 0.23881 0.24363 0.24763 0.24926 0.24974 Eigenvalues --- 0.25013 0.25093 0.25248 0.25762 0.25919 Eigenvalues --- 0.27362 0.28717 0.29677 0.29887 0.30167 Eigenvalues --- 0.31068 0.32716 0.33598 0.34568 0.34694 Eigenvalues --- 0.34707 0.34756 0.34961 0.35095 0.35441 Eigenvalues --- 0.35495 0.35533 0.35573 0.35599 0.35632 Eigenvalues --- 0.35671 0.35911 0.35925 0.36109 0.36338 Eigenvalues --- 0.38425 0.40099 0.40408 0.42194 0.42791 Eigenvalues --- 0.43274 0.43618 0.46014 0.46077 0.46930 Eigenvalues --- 0.47029 0.47137 0.47199 0.47348 0.47778 Eigenvalues --- 0.48227 0.48570 0.49695 0.51026 0.52438 Eigenvalues --- 0.52633 0.53317 0.54031 0.55936 0.60286 Eigenvalues --- 0.65346 0.65632 1.30145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.97431131D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97624 0.24340 -0.16178 -0.07610 0.01035 RFO-DIIS coefs: 0.00790 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020343 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27782 0.00000 0.00001 0.00001 0.00002 3.27784 R2 3.24728 -0.00000 0.00000 -0.00001 -0.00001 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00001 -0.00001 2.56427 R4 2.54418 0.00001 -0.00000 0.00001 0.00001 2.54419 R5 2.65926 0.00002 -0.00000 0.00003 0.00002 2.65928 R6 1.84681 0.00000 -0.00000 0.00001 0.00000 1.84682 R7 2.55584 0.00000 0.00000 0.00001 0.00001 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00001 -0.00001 2.53897 R9 2.73856 -0.00001 -0.00000 -0.00000 -0.00000 2.73855 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00001 -0.00000 0.00000 2.56698 R12 2.49350 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45794 -0.00001 -0.00000 -0.00002 -0.00002 2.45792 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18718 -0.00001 0.00000 -0.00001 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93234 -0.00001 -0.00000 -0.00002 -0.00003 2.93232 R19 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95409 -0.00001 0.00001 -0.00001 -0.00001 2.95408 R22 2.88270 0.00000 -0.00002 0.00001 -0.00001 2.88270 R23 2.90101 0.00000 -0.00001 -0.00000 -0.00001 2.90100 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84769 R25 2.06304 0.00001 0.00000 0.00001 0.00001 2.06305 R26 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06221 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00001 -0.00001 2.78464 R32 2.70980 0.00000 0.00000 0.00001 0.00001 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00001 2.64394 R34 2.64247 0.00000 -0.00001 0.00000 -0.00000 2.64246 R35 2.61456 -0.00000 0.00001 -0.00001 -0.00000 2.61456 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04823 R37 2.64231 -0.00000 -0.00001 0.00000 -0.00001 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00001 -0.00001 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63154 0.00000 0.00000 0.00001 0.00001 2.63155 R44 2.63187 -0.00000 -0.00001 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00001 2.61469 R46 2.04330 -0.00000 0.00000 -0.00001 -0.00001 2.04330 R47 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00001 2.61192 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86273 0.00001 0.00001 0.00002 0.00003 1.86276 A3 1.90972 0.00000 -0.00000 0.00001 0.00001 1.90973 A4 2.11320 0.00000 -0.00001 0.00001 0.00000 2.11320 A5 2.25996 -0.00001 0.00001 -0.00002 -0.00001 2.25995 A6 1.79155 -0.00001 0.00001 -0.00003 -0.00002 1.79153 A7 1.78798 -0.00000 0.00000 -0.00002 -0.00001 1.78797 A8 1.96043 0.00000 0.00001 -0.00000 0.00000 1.96043 A9 2.00636 0.00001 -0.00001 0.00002 0.00002 2.00638 A10 2.12463 -0.00000 0.00001 -0.00001 -0.00000 2.12463 A11 2.15217 -0.00000 -0.00000 -0.00002 -0.00002 2.15215 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14575 0.00000 -0.00001 0.00002 0.00001 2.14575 A14 2.20823 -0.00000 0.00001 -0.00002 -0.00001 2.20822 A15 1.96768 -0.00000 0.00000 0.00001 0.00001 1.96769 A16 1.89737 -0.00000 -0.00001 -0.00002 -0.00004 1.89733 A17 1.85713 0.00000 -0.00000 0.00002 0.00002 1.85714 A18 1.92687 -0.00000 -0.00001 -0.00002 -0.00003 1.92684 A19 1.91594 0.00000 0.00002 0.00001 0.00003 1.91597 A20 1.89645 0.00000 0.00000 0.00001 0.00001 1.89646 A21 1.91517 0.00000 0.00001 0.00001 0.00003 1.91520 A22 1.92451 -0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86986 0.00000 -0.00001 0.00003 0.00002 1.86988 A24 1.91189 -0.00000 0.00000 -0.00003 -0.00003 1.91186 A25 1.91410 -0.00000 -0.00001 -0.00001 -0.00002 1.91408 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94765 0.00000 0.00000 0.00000 0.00001 1.94766 A28 1.93269 0.00000 -0.00000 0.00001 0.00001 1.93269 A29 1.88247 -0.00000 -0.00001 0.00000 -0.00000 1.88247 A30 1.90812 -0.00000 0.00002 -0.00002 -0.00000 1.90812 A31 1.90143 0.00000 -0.00000 0.00000 -0.00000 1.90143 A32 1.89021 0.00000 -0.00001 0.00000 -0.00000 1.89021 A33 1.92387 -0.00000 0.00001 -0.00002 -0.00000 1.92387 A34 1.92583 0.00000 -0.00000 0.00001 0.00000 1.92583 A35 1.93357 0.00000 -0.00001 0.00002 0.00001 1.93357 A36 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89560 -0.00000 0.00000 -0.00001 -0.00000 1.89560 A38 1.88808 -0.00000 -0.00000 0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14207 -0.00000 -0.00002 -0.00000 -0.00002 2.14205 A41 2.15743 -0.00000 0.00003 -0.00000 0.00002 2.15745 A42 1.92820 -0.00000 0.00001 -0.00001 0.00000 1.92820 A43 2.10940 0.00000 -0.00000 0.00000 0.00000 2.10940 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99025 -0.00000 -0.00001 0.00001 -0.00000 1.99025 A46 2.08640 -0.00000 0.00000 -0.00001 -0.00001 2.08639 A47 2.20646 0.00000 0.00000 0.00001 0.00001 2.20647 A48 2.11244 -0.00000 0.00001 -0.00001 0.00000 2.11244 A49 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A50 2.07674 0.00000 -0.00001 0.00001 -0.00000 2.07674 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09801 0.00000 -0.00000 0.00001 0.00001 2.09802 A53 2.07748 -0.00000 0.00000 -0.00001 -0.00001 2.07747 A54 2.08946 0.00000 0.00000 0.00000 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D116 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 0.00000 -0.00001 0.00002 0.00001 0.00010 D118 -3.14106 0.00000 -0.00001 0.00002 0.00001 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00001 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00001 -0.00001 -0.00000 3.13816 D122 -0.00028 -0.00000 -0.00001 0.00000 -0.00001 -0.00029 D123 -0.00386 0.00000 0.00001 -0.00002 -0.00000 -0.00387 D124 3.14089 -0.00000 -0.00001 -0.00000 -0.00001 3.14088 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001345 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-5.527814D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977989 7.926678 6.673749 2 9 0 -1.989308 10.819139 2.821598 3 9 0 2.367884 9.376114 -0.054624 4 8 0 1.084470 8.418539 4.470128 5 7 0 1.125687 11.197611 5.089284 6 7 0 2.143005 10.918720 5.935765 7 7 0 2.702048 12.623108 4.566850 8 7 0 -0.492358 7.381439 6.489938 9 7 0 3.769338 4.254482 11.989923 10 6 0 3.060077 11.796785 5.583813 11 6 0 1.480178 12.213052 4.284063 12 6 0 -0.101968 10.428018 5.115911 13 6 0 -0.055118 9.191403 4.179742 14 6 0 -1.351186 8.339218 4.373872 15 6 0 -1.368810 7.117875 3.443991 16 6 0 -1.478362 7.879581 5.803352 17 6 0 -2.193778 7.228886 8.034245 18 6 0 -0.874507 7.012781 7.765492 19 6 0 2.985417 4.722330 11.278464 20 6 0 0.121035 6.429795 8.682236 21 6 0 -0.114260 6.371656 10.060195 22 6 0 0.818425 5.810285 10.914134 23 6 0 2.013901 5.301717 10.397137 24 6 0 2.264237 5.361412 9.023608 25 6 0 1.322300 5.921960 8.177858 26 6 0 0.069846 9.649367 2.730028 27 6 0 1.179062 9.294951 1.966329 28 6 0 1.283565 9.734343 0.658486 29 6 0 0.320763 10.524767 0.057919 30 6 0 -0.791087 10.885581 0.808334 31 6 0 -0.892910 10.445677 2.114665 32 1 0 4.018554 11.848241 6.081171 33 1 0 0.825216 12.618238 3.526397 34 1 0 0.912608 7.973391 5.323011 35 1 0 -2.207723 8.974657 4.140603 36 1 0 -2.744010 7.003206 8.934905 37 1 0 -1.027192 6.782725 10.475358 38 1 0 0.629236 5.771323 11.980417 39 1 0 3.191353 4.966925 8.624383 40 1 0 1.510901 5.962895 7.112370 41 1 0 1.954079 8.677535 2.399089 42 1 0 0.441157 10.847263 -0.969030 43 1 0 -1.579557 11.502492 0.394424 44 1 0 -0.929908 11.081088 4.841373 45 1 0 -0.240148 10.104762 6.146900 46 1 0 -0.486698 6.499138 3.616987 47 1 0 -2.259806 6.514033 3.627379 48 1 0 -1.377019 7.427826 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917610 0.000000 3 F 8.714943 5.416650 0.000000 4 O 4.647736 4.234223 4.799738 0.000000 5 N 5.481760 3.871543 5.596490 2.847507 0.000000 6 N 5.976748 5.175323 6.189908 3.085368 1.352496 7 N 7.665397 5.320623 5.657973 4.506031 2.188583 8 N 2.551360 5.245509 7.415592 2.764343 4.375279 9 N 9.342010 12.661553 13.163066 9.005287 10.139761 10 C 7.254235 5.837972 6.175010 4.068890 2.084570 11 C 6.630148 4.014864 5.259319 3.819625 1.343564 12 C 4.117652 2.996481 5.825899 2.421296 1.449180 13 C 4.045093 2.869699 4.882102 1.407233 2.499287 14 C 2.847123 2.994455 5.875221 2.438848 3.849302 15 C 3.697966 3.804174 5.594894 2.960282 5.057050 16 C 1.734558 4.218166 7.165829 2.938719 4.277883 17 C 1.718386 6.332726 9.531482 4.986493 5.953354 18 C 2.540030 6.338236 8.789350 4.083279 5.354967 19 C 8.187397 11.551517 12.266945 7.976778 9.148432 20 C 3.984800 7.620169 9.490093 4.756592 6.053982 21 C 4.699687 8.700184 10.839620 6.072522 7.038271 22 C 6.072293 9.922758 11.637423 6.956937 7.940187 23 C 6.758181 10.190997 11.223427 6.760758 7.982718 24 C 6.291532 9.292167 9.926877 5.609996 7.129967 25 C 4.977321 7.977382 8.988781 4.476240 6.116407 26 C 5.273509 2.369993 3.620764 2.360583 3.012964 27 C 6.427523 3.618453 2.346089 2.654441 3.657297 28 C 7.590250 4.070324 1.346329 4.037276 4.668839 29 C 7.835881 3.614001 2.350058 4.948438 5.139578 30 C 6.923925 2.343796 3.605869 4.797161 4.700843 31 C 5.610540 1.356951 4.059872 3.683413 3.672670 32 H 8.042477 6.912183 6.817925 4.792407 3.126634 33 H 6.810355 3.413949 5.070986 4.312228 2.133326 34 H 4.118668 4.772469 5.744947 0.977293 3.239695 35 H 2.847525 2.278067 6.220714 3.355055 4.117420 36 H 2.453645 7.245926 10.610080 6.049352 6.881597 37 H 4.423401 8.706225 11.363659 6.572502 7.289437 38 H 6.768926 10.780594 12.683045 7.976179 8.785145 39 H 7.115188 9.734474 9.769556 5.797450 7.455559 40 H 4.919244 7.365140 7.984378 3.632282 5.625257 41 H 6.569764 4.507248 2.584561 2.261085 3.778117 42 H 8.867494 4.502978 2.590887 5.991411 6.106923 43 H 7.360162 2.554611 4.506154 5.763608 5.427063 44 H 4.183604 2.295744 6.144360 3.359273 2.073767 45 H 3.537994 3.824596 6.766954 2.722044 2.044107 46 H 4.193828 4.642509 5.468671 2.623074 5.181032 47 H 3.433907 4.388210 6.569945 3.939740 5.961093 48 H 4.593060 3.472111 4.882031 3.366784 5.264905 6 7 8 9 10 6 N 0.000000 7 N 2.256413 0.000000 8 N 4.445740 6.432542 0.000000 9 N 9.149309 11.237217 7.628220 0.000000 10 C 1.317531 1.358385 5.739001 9.921070 0.000000 11 C 2.200626 1.319500 5.665798 11.311913 2.087752 12 C 2.439847 3.603110 3.364818 10.017565 3.477210 13 C 3.301361 4.419096 2.967180 9.999929 4.296960 14 C 4.615486 5.900649 2.476421 10.045350 5.733931 15 C 5.743536 6.938320 3.180477 10.374611 6.788673 16 C 4.729503 6.442501 1.300673 8.885570 5.999176 17 C 6.068458 8.067811 2.302822 7.749401 7.380604 18 C 5.263995 7.382333 1.381660 6.857063 6.567143 19 C 8.224922 10.370553 6.488124 1.157406 9.081990 20 C 5.637545 7.871160 2.467397 5.383576 6.858774 21 C 6.540791 8.785732 3.729524 4.825827 7.716633 22 C 7.254983 9.500032 4.874442 3.505101 8.323191 23 C 7.174345 9.384485 5.086529 2.591376 8.151594 24 C 6.358707 8.531507 4.254270 3.505659 7.340272 25 C 5.537883 7.736179 2.876131 4.827041 6.653007 26 C 4.023182 4.375561 4.426793 11.337402 4.658001 27 C 4.395707 4.489858 5.188277 11.514699 4.783679 28 C 5.476410 5.062842 6.534210 12.830020 5.627478 29 C 6.166428 5.513983 7.205036 13.913370 6.297410 30 C 5.907668 5.417327 6.681982 13.776679 6.202174 31 C 4.903199 4.866019 5.356586 12.553413 5.430156 32 H 2.098294 2.150995 6.361426 9.625001 1.081060 33 H 3.229548 2.145940 6.159759 12.257713 3.146799 34 H 3.250278 5.039221 1.919911 8.151007 4.392947 35 H 5.092232 6.131781 3.316655 10.936962 6.147925 36 H 6.943270 8.962296 3.345274 7.701449 8.239881 37 H 6.911187 9.106469 4.065474 5.629619 8.110103 38 H 8.082389 10.305557 5.830592 3.487282 9.117660 39 H 6.614497 8.678718 4.894432 3.488338 7.477252 40 H 5.132656 7.228896 2.532337 5.640012 6.226612 41 H 4.191262 4.563572 4.939632 10.716467 4.592975 42 H 7.111793 6.237886 8.277657 14.915631 7.120400 43 H 6.701098 6.082520 7.437767 14.683321 6.967250 44 H 3.266015 3.955287 4.073895 10.944735 4.121094 45 H 2.527157 4.182720 2.756406 9.189269 3.751198 46 H 5.641345 6.969458 3.005385 9.657038 6.671812 47 H 6.641887 7.926121 3.474264 10.554065 7.748307 48 H 6.090528 6.952322 4.186986 11.338653 6.994761 11 12 13 14 15 11 C 0.000000 12 C 2.526164 0.000000 13 C 3.390925 1.551716 0.000000 14 C 4.799091 2.544455 1.563234 0.000000 15 C 5.897735 3.918832 2.562545 1.535145 0.000000 16 C 5.462615 2.976838 2.526383 1.506934 2.481689 17 C 7.239042 4.809032 4.825198 3.916775 4.665118 18 C 6.686382 4.391007 4.274974 3.672839 4.350949 19 C 10.358489 8.947842 8.922405 8.919719 9.277764 20 C 7.391702 5.362294 5.284881 4.937138 5.489291 21 C 8.368263 6.395323 6.521824 6.142927 6.775315 22 C 9.240735 7.469268 7.585978 7.340145 7.892834 23 C 9.242352 7.658147 7.620137 7.538563 7.942758 24 C 8.367975 6.821989 6.596309 6.599899 6.885952 25 C 7.400297 5.631040 5.345228 5.240321 5.575104 26 C 3.313086 2.515602 1.525457 2.537331 2.997987 27 C 3.738700 3.583957 2.536360 3.621029 3.662622 28 C 4.396301 4.719060 3.806061 4.763653 4.651886 29 C 4.696258 5.076548 4.348399 5.118544 5.091862 30 C 4.359073 4.386282 3.844253 4.417096 4.634227 31 C 3.668985 3.103769 2.557273 3.122692 3.614949 32 H 3.131459 4.464019 5.221975 6.637938 7.639030 33 H 1.080374 2.860645 3.597922 4.874931 5.922376 34 H 4.401848 2.664103 1.930572 2.481825 3.076929 35 H 4.910030 2.738190 2.163844 1.091720 2.153296 36 H 8.161898 5.770133 5.884719 4.952565 5.661666 37 H 8.608570 6.547356 6.810392 6.305218 7.047635 38 H 10.072430 8.327119 8.544930 8.268959 8.869948 39 H 8.618170 7.278660 6.938345 7.076289 7.228980 40 H 6.860373 5.150196 4.634219 4.619288 4.804552 41 H 4.034549 3.830488 2.733434 3.865101 3.816537 42 H 5.526295 6.123501 5.431208 6.168419 6.054674 43 H 4.999616 5.062628 4.689742 5.088660 5.345011 44 H 2.720377 1.089659 2.184931 2.813163 4.225207 45 H 3.297661 1.089278 2.176734 2.737733 4.183431 46 H 6.079671 4.222663 2.784106 2.169357 1.091277 47 H 6.848177 4.710760 3.511989 2.171208 1.091847 48 H 5.883891 4.244450 2.834283 2.176327 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431483 0.000000 18 C 2.228448 1.363601 0.000000 19 C 7.737597 6.605440 5.699662 0.000000 20 C 3.598323 2.533140 1.473566 4.226171 0.000000 21 C 4.717555 3.027162 2.500935 3.716511 1.399111 22 C 5.973048 4.402221 3.771731 2.451987 2.418989 23 C 6.320138 5.196326 4.265699 1.433970 2.792201 24 C 5.542408 4.933579 3.763189 2.452121 2.418945 25 C 4.161041 3.753863 2.487146 3.717369 1.398332 26 C 3.869679 6.254394 5.761883 10.288441 6.767352 27 C 4.877286 7.243223 6.561688 10.530320 7.377802 28 C 6.126829 8.530595 7.910355 11.865939 8.755118 29 C 6.576006 8.989301 8.553912 12.910046 9.549217 30 C 5.870144 8.219048 7.962889 12.722864 9.093093 31 C 4.531447 6.861591 6.611881 11.479257 7.764560 32 H 6.785538 7.984110 7.082419 8.880193 7.163502 33 H 5.739848 7.647230 7.230500 11.274146 8.085504 34 H 2.440546 4.189835 3.175259 7.094601 3.780698 35 H 2.120352 4.267126 4.332003 9.797962 5.703146 36 H 3.489488 1.079294 2.205144 6.597045 2.932767 37 H 4.820196 2.742083 2.723896 4.581620 2.158303 38 H 6.858780 5.066180 4.644142 2.672960 3.401448 39 H 6.184499 5.870636 4.631894 2.673271 3.401498 40 H 3.784562 4.022093 2.686819 4.590157 2.148069 41 H 4.899734 7.145509 6.290516 9.774999 6.920284 42 H 7.639166 10.054576 9.629440 13.928000 10.619014 43 H 6.510931 8.775411 8.659518 13.611462 9.864690 44 H 3.387603 5.160549 5.010456 9.858992 6.123009 45 H 2.569558 3.955933 3.547196 8.106034 4.479259 46 H 2.769334 4.791537 4.198133 8.597143 5.102049 47 H 2.685187 4.464957 4.392241 9.447839 5.588120 48 H 3.436937 5.698846 5.407174 10.257573 6.537210 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.405695 1.398246 0.000000 24 C 2.784305 2.421972 1.397430 0.000000 25 C 2.410212 2.784523 2.405871 1.384469 0.000000 26 C 8.031726 9.070750 9.025850 7.925344 6.718709 27 C 8.702241 9.609171 9.365970 8.152026 7.069701 28 C 10.082346 10.990583 10.724872 9.489970 8.430701 29 C 10.838962 11.846156 11.706682 10.527152 9.387348 30 C 10.316518 11.422624 11.445202 10.360608 9.133117 31 C 8.963001 10.091887 10.173948 9.140615 7.882479 32 H 7.931315 8.369903 8.093403 7.335838 6.840079 33 H 9.088064 10.046239 10.107003 9.216921 8.168433 34 H 5.104990 5.995711 5.839302 4.726919 3.539261 35 H 6.797041 8.065454 8.393856 7.543058 6.170855 36 H 2.929286 4.246333 5.260314 5.271233 4.275171 37 H 1.083874 2.131775 3.383452 3.867973 3.396989 38 H 2.144864 1.083638 2.155134 3.403524 3.868138 39 H 3.868062 3.403675 2.154329 1.083764 2.145889 40 H 3.390856 3.867327 3.388194 2.140591 1.082825 41 H 8.263634 9.056314 8.681503 7.414657 6.433235 42 H 11.915677 12.912129 12.744268 11.544307 10.425957 43 H 11.040819 12.199009 12.305154 11.267229 10.007245 44 H 7.076731 8.229001 8.540120 7.772281 6.543789 45 H 5.409787 6.503047 6.798124 6.086606 4.905289 46 H 6.455222 7.444879 7.325111 6.172003 4.940359 47 H 6.782681 7.941509 8.097154 7.135461 5.821416 48 H 7.837299 8.942335 8.944776 7.837789 6.554670 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402420 1.383633 0.000000 29 C 2.823021 2.427170 1.382909 0.000000 30 C 2.441790 2.784340 2.377391 1.389072 0.000000 31 C 1.392724 2.374709 2.713577 2.389448 1.382166 32 H 5.626500 5.613727 6.430726 7.190605 7.201540 33 H 3.165277 3.688259 4.092902 4.082577 3.605885 34 H 3.200423 3.617296 4.999635 5.880560 5.636110 35 H 2.762658 4.037372 4.989124 5.046225 4.094203 36 H 7.308930 8.318873 9.601020 10.029711 9.215633 37 H 8.331343 9.142342 10.508217 11.150915 10.504310 38 H 10.045987 10.630157 12.013318 12.838861 12.368848 39 H 8.149387 8.192119 9.477524 10.607272 10.582106 40 H 5.905221 6.139581 7.478511 8.484833 8.323032 41 H 2.145766 1.081265 2.143859 3.400156 3.865476 42 H 3.905875 3.401545 2.144074 1.083108 2.163081 43 H 3.407293 3.867054 3.375433 2.163423 1.083321 44 H 2.739911 3.987973 4.920339 4.975450 4.040161 45 H 3.460997 4.488555 5.708030 6.129170 5.423422 46 H 3.319696 3.649109 4.727908 5.433659 5.217477 47 H 4.007847 4.724236 5.633845 5.957044 5.405052 48 H 2.671906 3.194656 3.927307 4.236541 3.850403 31 32 33 34 35 31 C 0.000000 32 H 6.467058 0.000000 33 H 3.108853 4.161390 0.000000 34 H 4.434589 5.023561 4.980969 0.000000 35 H 2.827907 7.126698 4.780340 3.483833 0.000000 36 H 7.860843 8.794909 8.574375 5.230477 5.211483 37 H 9.128880 8.392132 9.261354 5.632690 6.806420 38 H 11.022685 9.122364 10.880676 7.017868 8.931539 39 H 9.437922 7.382730 9.493717 5.013041 8.081846 40 H 7.130968 6.479891 7.590978 2.757146 5.632963 41 H 3.363417 5.279503 4.251387 3.182735 4.521256 42 H 3.383812 7.969006 4.846929 6.933339 6.052402 43 H 2.132503 7.987332 4.103301 6.554114 4.562718 44 H 2.800010 5.158769 2.678143 3.644808 2.561434 45 H 4.098932 4.602236 3.784124 2.559371 3.028815 46 H 4.242305 7.415012 6.258810 2.653676 3.060114 47 H 4.428829 8.596085 6.840239 3.881895 2.514116 48 H 3.069515 7.887962 5.750138 3.754629 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317126 0.000000 38 H 4.708659 2.455991 0.000000 39 H 6.282627 4.951703 4.298193 0.000000 40 H 4.744275 4.292287 4.950951 2.470235 0.000000 41 H 8.221454 8.815010 10.099660 7.352127 5.457169 42 H 11.090987 12.233174 13.910023 11.583417 9.503180 43 H 9.723134 11.144799 13.113364 11.541554 9.239527 44 H 6.056161 7.087113 9.032745 8.287277 6.108263 45 H 4.864354 5.512795 7.318773 6.656613 4.599278 46 H 5.799121 6.885479 8.468884 6.399200 4.061485 47 H 5.351969 6.963214 8.869692 7.555047 5.164024 48 H 6.692046 8.110884 9.929589 8.105377 5.719601 41 42 43 44 45 41 H 0.000000 42 H 4.282626 0.000000 43 H 4.948298 2.524206 0.000000 44 H 4.478750 5.974553 4.513865 0.000000 45 H 4.571400 7.186929 6.069485 1.770137 0.000000 46 H 3.490857 6.387383 6.050852 4.763384 4.411550 47 H 4.893493 6.870158 5.983265 4.909216 4.829114 48 H 3.557808 5.131615 4.545020 4.417870 4.744962 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772482 1.768146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299122 0.0724513 0.0654892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4573007327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 -0.000057 0.000071 Rot= 1.000000 0.000002 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2074 1020. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003454 -0.000000759 -0.000000291 2 9 0.000000024 0.000000600 0.000000799 3 9 0.000000761 -0.000000085 -0.000001278 4 8 0.000002165 -0.000002513 -0.000000663 5 7 -0.000002396 -0.000001578 0.000000989 6 7 0.000003836 -0.000001351 -0.000000623 7 7 0.000001411 -0.000003271 0.000001252 8 7 -0.000003656 0.000002555 -0.000003635 9 7 -0.000001429 -0.000000622 -0.000002919 10 6 0.000002294 0.000002779 0.000000066 11 6 -0.000003415 -0.000001226 0.000001623 12 6 0.000002641 0.000001671 -0.000000398 13 6 -0.000003338 -0.000000871 0.000003978 14 6 0.000004234 0.000005612 0.000000466 15 6 -0.000005710 -0.000000605 -0.000000289 16 6 0.000004648 -0.000001196 0.000003016 17 6 0.000000499 0.000002673 -0.000000274 18 6 -0.000000294 -0.000002401 0.000002134 19 6 -0.000000337 -0.000003840 0.000001094 20 6 -0.000000489 0.000000307 -0.000002372 21 6 -0.000000082 -0.000002051 0.000001682 22 6 -0.000002789 0.000000595 -0.000001567 23 6 0.000001805 -0.000001533 -0.000000855 24 6 -0.000002798 0.000000206 -0.000002480 25 6 0.000002839 -0.000001328 -0.000000819 26 6 0.000001352 0.000001005 -0.000001522 27 6 0.000001463 -0.000001148 0.000000208 28 6 -0.000003279 0.000002071 0.000001406 29 6 0.000001556 0.000000611 -0.000001683 30 6 0.000000588 0.000000617 0.000002274 31 6 -0.000000138 0.000002872 -0.000001666 32 1 0.000001346 -0.000001289 0.000000435 33 1 0.000001967 0.000000964 0.000000039 34 1 -0.000000123 0.000000506 0.000000192 35 1 -0.000000508 0.000002689 0.000000797 36 1 -0.000000242 0.000000404 -0.000000059 37 1 0.000000384 -0.000000814 0.000000708 38 1 -0.000000406 -0.000001178 0.000000319 39 1 0.000000371 -0.000001686 -0.000001484 40 1 0.000000379 -0.000001458 0.000000124 41 1 -0.000001037 0.000000908 0.000000162 42 1 -0.000000173 0.000000947 0.000000913 43 1 -0.000000461 0.000001536 0.000001233 44 1 0.000000641 -0.000000115 -0.000000325 45 1 -0.000001449 -0.000000134 0.000000442 46 1 0.000000758 0.000000568 0.000000128 47 1 0.000000443 0.000000907 -0.000000376 48 1 -0.000000402 -0.000000553 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005710 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004891 RMS 0.000001034 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.16D-09 DEPred=-5.53D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.49D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00303 0.00352 0.00535 0.00810 Eigenvalues --- 0.00965 0.01115 0.01306 0.01542 0.01642 Eigenvalues --- 0.01812 0.01883 0.02029 0.02118 0.02125 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02234 0.02239 0.02243 0.02250 0.02263 Eigenvalues --- 0.02274 0.02290 0.02299 0.02302 0.02317 Eigenvalues --- 0.02397 0.02490 0.02531 0.02614 0.03144 Eigenvalues --- 0.04385 0.04554 0.04961 0.05121 0.05451 Eigenvalues --- 0.05553 0.05624 0.05956 0.06569 0.06744 Eigenvalues --- 0.06948 0.08254 0.08558 0.09630 0.12774 Eigenvalues --- 0.15576 0.15892 0.15903 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16033 0.16261 0.16951 0.17275 Eigenvalues --- 0.18727 0.19293 0.20828 0.21862 0.22037 Eigenvalues --- 0.22288 0.22978 0.23230 0.23303 0.23664 Eigenvalues --- 0.24063 0.24233 0.24711 0.24832 0.24992 Eigenvalues --- 0.24999 0.25108 0.25276 0.25795 0.25869 Eigenvalues --- 0.27537 0.29148 0.29492 0.29985 0.30350 Eigenvalues --- 0.31072 0.32864 0.34107 0.34587 0.34680 Eigenvalues --- 0.34701 0.34915 0.34993 0.35120 0.35445 Eigenvalues --- 0.35529 0.35540 0.35578 0.35606 0.35625 Eigenvalues --- 0.35719 0.35894 0.35965 0.36124 0.36333 Eigenvalues --- 0.38383 0.40226 0.40462 0.42215 0.42793 Eigenvalues --- 0.43318 0.43639 0.46004 0.46133 0.46942 Eigenvalues --- 0.47078 0.47141 0.47255 0.47386 0.48165 Eigenvalues --- 0.48331 0.48685 0.50349 0.50903 0.52425 Eigenvalues --- 0.52629 0.53329 0.54021 0.55873 0.60295 Eigenvalues --- 0.64544 0.66660 1.30046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.11399248D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78196 -0.78196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018022 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27784 0.00000 0.00001 -0.00000 0.00001 3.27785 R2 3.24728 0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56426 R4 2.54419 0.00000 0.00001 0.00000 0.00001 2.54420 R5 2.65928 0.00000 0.00002 -0.00001 0.00001 2.65930 R6 1.84682 0.00000 0.00000 -0.00000 -0.00000 1.84682 R7 2.55585 0.00000 0.00001 0.00000 0.00001 2.55586 R8 2.53897 -0.00000 -0.00001 -0.00000 -0.00001 2.53896 R9 2.73855 -0.00000 -0.00000 0.00000 -0.00000 2.73855 R10 2.48977 0.00000 -0.00000 0.00000 -0.00000 2.48977 R11 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45792 -0.00000 -0.00001 0.00000 -0.00001 2.45790 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00002 0.00001 -0.00001 2.93231 R19 2.05916 -0.00000 0.00001 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95408 -0.00000 -0.00000 -0.00000 -0.00001 2.95407 R22 2.88270 0.00000 -0.00001 0.00001 0.00000 2.88270 R23 2.90100 0.00000 -0.00001 0.00001 0.00001 2.90101 R24 2.84769 -0.00000 -0.00000 0.00000 -0.00000 2.84769 R25 2.06305 0.00000 0.00001 -0.00000 0.00001 2.06306 R26 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00001 0.00001 0.00000 2.78464 R32 2.70981 -0.00000 0.00001 -0.00000 0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00001 0.00000 2.64394 R34 2.64246 0.00000 -0.00000 0.00001 0.00000 2.64247 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 0.00000 2.04823 R37 2.64230 0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00001 -0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 -0.00000 2.61468 R46 2.04330 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61192 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00001 1.56250 A2 1.86276 -0.00000 0.00002 -0.00003 -0.00000 1.86276 A3 1.90973 -0.00000 0.00001 -0.00001 -0.00000 1.90973 A4 2.11320 0.00000 0.00000 0.00002 0.00002 2.11322 A5 2.25995 -0.00000 -0.00001 -0.00001 -0.00002 2.25993 A6 1.79153 0.00000 -0.00002 0.00001 -0.00000 1.79153 A7 1.78797 0.00000 -0.00001 0.00001 0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96043 A9 2.00638 -0.00000 0.00002 -0.00001 0.00000 2.00638 A10 2.12463 0.00000 -0.00000 0.00000 0.00000 2.12463 A11 2.15215 0.00000 -0.00002 0.00001 -0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14575 0.00000 0.00001 0.00001 0.00001 2.14576 A14 2.20822 -0.00000 -0.00001 -0.00000 -0.00001 2.20821 A15 1.96769 0.00000 0.00001 0.00001 0.00002 1.96770 A16 1.89733 -0.00000 -0.00003 0.00001 -0.00002 1.89730 A17 1.85714 0.00000 0.00001 0.00001 0.00002 1.85717 A18 1.92684 -0.00000 -0.00002 -0.00000 -0.00003 1.92681 A19 1.91597 -0.00000 0.00003 -0.00002 0.00001 1.91598 A20 1.89646 -0.00000 0.00001 -0.00001 -0.00000 1.89646 A21 1.91520 0.00000 0.00002 -0.00000 0.00002 1.91522 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86988 -0.00000 0.00002 -0.00002 -0.00001 1.86988 A24 1.91186 -0.00000 -0.00002 0.00001 -0.00002 1.91184 A25 1.91408 0.00000 -0.00002 0.00002 -0.00000 1.91408 A26 1.92794 0.00000 0.00000 0.00000 0.00001 1.92794 A27 1.94766 0.00000 0.00000 0.00001 0.00001 1.94767 A28 1.93269 0.00000 0.00001 -0.00000 0.00000 1.93270 A29 1.88247 -0.00000 -0.00000 0.00000 -0.00000 1.88247 A30 1.90812 -0.00000 -0.00000 -0.00001 -0.00002 1.90810 A31 1.90143 0.00000 -0.00000 0.00001 0.00001 1.90143 A32 1.89021 0.00000 -0.00000 -0.00000 -0.00001 1.89020 A33 1.92387 -0.00000 -0.00000 -0.00001 -0.00001 1.92386 A34 1.92583 0.00000 0.00000 0.00000 0.00001 1.92584 A35 1.93357 0.00000 0.00000 0.00001 0.00002 1.93359 A36 1.89593 0.00000 -0.00000 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-0.83626 D7 -2.93502 -0.00000 -0.00007 0.00000 -0.00007 -2.93509 D8 0.00094 0.00000 -0.00001 0.00004 0.00003 0.00097 D9 3.11823 0.00000 -0.00006 0.00005 -0.00001 3.11823 D10 -0.00150 0.00000 0.00000 -0.00001 -0.00001 -0.00150 D11 -3.13400 -0.00000 0.00001 -0.00002 -0.00001 -3.13401 D12 -3.11612 0.00000 0.00005 -0.00001 0.00003 -3.11609 D13 0.03456 -0.00000 0.00005 -0.00003 0.00003 0.03458 D14 -1.55942 0.00000 0.00009 0.00006 0.00015 -1.55927 D15 2.58138 0.00000 0.00014 0.00005 0.00019 2.58157 D16 0.54175 0.00000 0.00014 0.00006 0.00019 0.54195 D17 1.55248 -0.00000 0.00004 0.00007 0.00011 1.55259 D18 -0.58991 0.00000 0.00009 0.00006 0.00015 -0.58976 D19 -2.62953 0.00000 0.00008 0.00007 0.00015 -2.62938 D20 -0.00011 -0.00000 0.00002 -0.00007 -0.00004 -0.00015 D21 3.13438 0.00000 -0.00001 0.00001 -0.00000 3.13438 D22 -0.00075 0.00000 -0.00002 0.00006 0.00004 -0.00071 D23 -3.13512 -0.00000 0.00001 -0.00001 -0.00000 -3.13512 D24 0.00132 -0.00000 0.00001 -0.00003 -0.00002 0.00130 D25 3.13342 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0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00001 -3.14141 D117 0.00010 -0.00000 0.00001 -0.00001 -0.00000 0.00010 D118 -3.14105 0.00000 0.00001 -0.00001 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00001 -3.14144 D120 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00001 0.00001 3.13817 D122 -0.00029 0.00000 -0.00001 0.00001 -0.00000 -0.00029 D123 -0.00387 0.00000 -0.00000 0.00001 0.00000 -0.00386 D124 3.14088 -0.00000 -0.00001 -0.00000 -0.00001 3.14087 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000979 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-1.663334D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978027 7.926607 6.673737 2 9 0 -1.989226 10.819194 2.821646 3 9 0 2.367882 9.376024 -0.054628 4 8 0 1.084478 8.418449 4.470123 5 7 0 1.125744 11.197630 5.089214 6 7 0 2.143234 10.918679 5.935477 7 7 0 2.701961 12.623233 4.566639 8 7 0 -0.492361 7.381493 6.489988 9 7 0 3.769311 4.254491 11.989976 10 6 0 3.060197 11.796834 5.583467 11 6 0 1.480052 12.213164 4.284036 12 6 0 -0.101877 10.427986 5.115940 13 6 0 -0.055080 9.191380 4.179767 14 6 0 -1.351188 8.339268 4.373918 15 6 0 -1.368917 7.117921 3.444038 16 6 0 -1.478359 7.879617 5.803393 17 6 0 -2.193822 7.228803 8.034230 18 6 0 -0.874532 7.012759 7.765516 19 6 0 2.985382 4.722326 11.278521 20 6 0 0.121010 6.429777 8.682263 21 6 0 -0.114409 6.371398 10.060191 22 6 0 0.818272 5.810037 10.914138 23 6 0 2.013871 5.301712 10.397184 24 6 0 2.264329 5.361644 9.023688 25 6 0 1.322398 5.922183 8.177928 26 6 0 0.069888 9.649351 2.730055 27 6 0 1.179085 9.294899 1.966343 28 6 0 1.283584 9.734294 0.658502 29 6 0 0.320806 10.524753 0.057942 30 6 0 -0.791020 10.885606 0.808375 31 6 0 -0.892844 10.445702 2.114706 32 1 0 4.018766 11.848278 6.080652 33 1 0 0.824948 12.618412 3.526526 34 1 0 0.912633 7.973351 5.323035 35 1 0 -2.207697 8.974763 4.140683 36 1 0 -2.744074 7.003070 8.934864 37 1 0 -1.027439 6.782268 10.475336 38 1 0 0.628982 5.770889 11.980397 39 1 0 3.191540 4.967343 8.624494 40 1 0 1.511102 5.963289 7.112466 41 1 0 1.954087 8.677458 2.399091 42 1 0 0.441196 10.847244 -0.969008 43 1 0 -1.579479 11.502543 0.394481 44 1 0 -0.929846 11.081036 4.841439 45 1 0 -0.239997 10.104736 6.146941 46 1 0 -0.486816 6.499154 3.616993 47 1 0 -2.259921 6.514108 3.627478 48 1 0 -1.377166 7.427852 2.397782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917661 0.000000 3 F 8.714955 5.416648 0.000000 4 O 4.647771 4.234230 4.799734 0.000000 5 N 5.481901 3.871448 5.596452 2.847599 0.000000 6 N 5.977026 5.175235 6.189637 3.085349 1.352501 7 N 7.665535 5.320412 5.657923 4.506193 2.188582 8 N 2.551362 5.245486 7.415601 2.764336 4.375309 9 N 9.342024 12.661530 13.163077 9.005279 10.139829 10 C 7.254482 5.837817 6.174766 4.068966 2.084573 11 C 6.630212 4.014676 5.259431 3.819813 1.343561 12 C 4.117750 2.996484 5.825900 2.421313 1.449178 13 C 4.045140 2.869701 4.882104 1.407240 2.499295 14 C 2.847115 2.994440 5.875233 2.438851 3.849295 15 C 3.697860 3.804152 5.594940 2.960299 5.057070 16 C 1.734564 4.218164 7.165836 2.938721 4.277921 17 C 1.718386 6.332756 9.531491 4.986519 5.953505 18 C 2.540038 6.338244 8.789364 4.083295 5.355075 19 C 8.187411 11.551504 12.266967 7.976781 9.148515 20 C 3.984810 7.620164 9.490104 4.756596 6.054082 21 C 4.699687 8.700250 10.839700 6.072611 7.038544 22 C 6.072294 9.922808 11.637499 6.957011 7.940430 23 C 6.758194 10.190984 11.223445 6.760760 7.982804 24 C 6.291551 9.292089 9.926822 5.609908 7.129881 25 C 4.977345 7.977300 8.988717 4.476133 6.116303 26 C 5.273544 2.369993 3.620765 2.360583 3.012911 27 C 6.427548 3.618454 2.346090 2.654437 3.657261 28 C 7.590265 4.070317 1.346334 4.037270 4.668777 29 C 7.835905 3.614001 2.350057 4.948439 5.139493 30 C 6.923954 2.343793 3.605866 4.797161 4.700736 31 C 5.610579 1.356950 4.059871 3.683416 3.672573 32 H 8.042783 6.912025 6.817560 4.792449 3.126638 33 H 6.810329 3.413739 5.071330 4.312473 2.133330 34 H 4.118716 4.772478 5.744954 0.977292 3.239762 35 H 2.847525 2.278051 6.220737 3.355061 4.117363 36 H 2.453641 7.245966 10.610088 6.049382 6.881776 37 H 4.423399 8.706364 11.363798 6.572660 7.289850 38 H 6.768920 10.780682 12.683162 7.976294 8.785482 39 H 7.115213 9.734348 9.769444 5.797296 7.455347 40 H 4.919287 7.365001 7.984239 3.632051 5.624977 41 H 6.569789 4.507249 2.584561 2.261080 3.778119 42 H 8.867511 4.502976 2.590888 5.991411 6.106835 43 H 7.360184 2.554602 4.506155 5.763607 5.426944 44 H 4.183632 2.295737 6.144391 3.359278 2.073749 45 H 3.538159 3.824635 6.766942 2.722042 2.044125 46 H 4.193738 4.642473 5.468682 2.623069 5.181068 47 H 3.433734 4.388211 6.570009 3.939743 5.961105 48 H 4.592963 3.472100 4.882118 3.366835 5.264940 6 7 8 9 10 6 N 0.000000 7 N 2.256412 0.000000 8 N 4.445844 6.432635 0.000000 9 N 9.149453 11.237482 7.628228 0.000000 10 C 1.317531 1.358384 5.739136 9.921348 0.000000 11 C 2.200627 1.319500 5.665835 11.312060 2.087752 12 C 2.439865 3.603102 3.364759 10.017510 3.477217 13 C 3.301312 4.419113 2.967158 9.999910 4.296943 14 C 4.615497 5.900636 2.476422 10.045359 5.733942 15 C 5.743538 6.938352 3.180509 10.374665 6.788699 16 C 4.729618 6.442556 1.300666 8.885572 5.999288 17 C 6.068774 8.068008 2.302817 7.749414 7.380913 18 C 5.264235 7.382515 1.381662 6.857068 6.567405 19 C 8.225091 10.370825 6.488136 1.157404 9.082285 20 C 5.637771 7.871376 2.467399 5.383580 6.859057 21 C 6.541253 8.786153 3.729543 4.825831 7.717159 22 C 7.255399 9.500456 4.874457 3.505108 8.323703 23 C 7.174531 9.384743 5.086538 2.591376 8.151888 24 C 6.358645 8.531559 4.254265 3.505655 7.340314 25 C 5.537810 7.736193 2.876122 4.827038 6.653022 26 C 4.023020 4.375480 4.426782 11.337389 4.657853 27 C 4.395483 4.489821 5.188278 11.514695 4.783497 28 C 5.476151 5.062736 6.534209 12.830019 5.627229 29 C 6.166184 5.513788 7.205036 13.913368 6.297132 30 C 5.907462 5.417085 6.681970 13.776665 6.201912 31 C 4.903037 4.865824 5.356572 12.553396 5.429954 32 H 2.098296 2.150992 6.361602 9.625379 1.081061 33 H 3.229553 2.145935 6.159767 12.257832 3.146798 34 H 3.250296 5.039368 1.919918 8.150990 4.393049 35 H 5.092219 6.131681 3.316642 10.936955 6.147879 36 H 6.943637 8.962528 3.345270 7.701466 8.240243 37 H 6.911830 9.107030 4.065510 5.629618 8.110797 38 H 8.082931 10.306099 5.830613 3.487295 9.118308 39 H 6.614240 8.678625 4.894421 3.488330 7.477102 40 H 5.132327 7.228709 2.532320 5.640000 6.226378 41 H 4.191047 4.563630 4.939643 10.716471 4.592847 42 H 7.111536 6.237674 8.277655 14.915630 7.120100 43 H 6.700904 6.082234 7.437747 14.683301 6.966977 44 H 3.266053 3.955238 4.073785 10.944650 4.121095 45 H 2.527253 4.182738 2.756342 9.189177 3.751264 46 H 5.641342 6.969539 3.005438 9.657120 6.671862 47 H 6.641904 7.926140 3.474276 10.554094 7.748339 48 H 6.090516 6.952352 4.187026 11.338723 6.994769 11 12 13 14 15 11 C 0.000000 12 C 2.526148 0.000000 13 C 3.390971 1.551709 0.000000 14 C 4.799070 2.544429 1.563229 0.000000 15 C 5.897773 3.918823 2.562557 1.535148 0.000000 16 C 5.462625 2.976824 2.526382 1.506933 2.481676 17 C 7.239141 4.809098 4.825226 3.916765 4.665043 18 C 6.686477 4.391016 4.274983 3.672841 4.350936 19 C 10.358643 8.947800 8.922396 8.919733 9.277818 20 C 7.391817 5.362276 5.284877 4.937140 5.489301 21 C 8.368543 6.395442 6.521902 6.142950 6.775291 22 C 9.241009 7.469352 7.586038 7.340166 7.892829 23 C 9.242495 7.658108 7.620128 7.538574 7.942803 24 C 8.367959 6.821822 6.596220 6.599892 6.886036 25 C 7.400250 5.630860 5.345127 5.240310 5.575184 26 C 3.313089 2.515596 1.525458 2.537333 2.998010 27 C 3.738790 3.583952 2.536362 3.621041 3.662667 28 C 4.396350 4.719054 3.806060 4.763658 4.651922 29 C 4.696217 5.076551 4.348404 5.118551 5.091887 30 C 4.358944 4.386280 3.844254 4.417095 4.634235 31 C 3.668863 3.103764 2.557274 3.122689 3.614954 32 H 3.131459 4.464033 5.221943 6.637958 7.639053 33 H 1.080375 2.860631 3.598016 4.874906 5.922436 34 H 4.401988 2.664085 1.930576 2.481855 3.076989 35 H 4.909917 2.738149 2.163841 1.091723 2.153306 36 H 8.162017 5.770220 5.884754 4.952553 5.661575 37 H 8.608969 6.547599 6.810542 6.305264 7.047583 38 H 10.072796 8.327273 8.545030 8.268988 8.869923 39 H 8.618045 7.278404 6.938201 7.076274 7.229099 40 H 6.860169 5.149887 4.634029 4.619267 4.804691 41 H 4.034718 3.830483 2.733437 3.865121 3.816598 42 H 5.526249 6.123504 5.431212 6.168423 6.054695 43 H 4.999435 5.062624 4.689739 5.088649 5.345002 44 H 2.720299 1.089660 2.184908 2.813075 4.225138 45 H 3.297643 1.089279 2.176737 2.737742 4.183444 46 H 6.079756 4.222646 2.784097 2.169354 1.091279 47 H 6.848190 4.710745 3.511999 2.171216 1.091847 48 H 5.883950 4.244473 2.834328 2.176343 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431477 0.000000 18 C 2.228447 1.363602 0.000000 19 C 7.737603 6.605453 5.699668 0.000000 20 C 3.598321 2.533148 1.473566 4.226177 0.000000 21 C 4.717565 3.027148 2.500933 3.716513 1.399112 22 C 5.973055 4.402213 3.771730 2.451990 2.418991 23 C 6.320141 5.196337 4.265704 1.433972 2.792205 24 C 5.542401 4.933602 3.763194 2.452124 2.418946 25 C 4.161034 3.753893 2.487155 3.717371 1.398334 26 C 3.869681 6.254415 5.761893 10.288438 6.767352 27 C 4.877293 7.243240 6.561701 10.530327 7.377807 28 C 6.126831 8.530604 7.910364 11.865949 8.755122 29 C 6.576013 8.989316 8.553924 12.910054 9.549223 30 C 5.870145 8.219066 7.962896 12.722860 9.093092 31 C 4.531449 6.861614 6.611890 11.479250 7.764558 32 H 6.785685 7.984501 7.082751 8.880592 7.163869 33 H 5.739819 7.647238 7.230533 11.274266 8.085564 34 H 2.440568 4.189869 3.175281 7.094594 3.780701 35 H 2.120349 4.267115 4.331997 9.797959 5.703137 36 H 3.489482 1.079293 2.205144 6.597058 2.932777 37 H 4.820224 2.742051 2.723900 4.581615 2.158308 38 H 6.858791 5.066160 4.644138 2.672964 3.401450 39 H 6.184489 5.870668 4.631901 2.673273 3.401500 40 H 3.784556 4.022144 2.686840 4.590152 2.148076 41 H 4.899746 7.145526 6.290534 9.775015 6.920296 42 H 7.639169 10.054587 9.629450 13.928010 10.619019 43 H 6.510925 8.775422 8.659519 13.611452 9.864682 44 H 3.387522 5.160547 5.010405 9.858916 6.122943 45 H 2.569576 3.956044 3.547216 8.105956 4.479231 46 H 2.769328 4.791476 4.198137 8.597225 5.102080 47 H 2.685156 4.464821 4.392188 9.447865 5.588095 48 H 3.436934 5.698780 5.407172 10.257642 6.537231 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405695 1.398246 0.000000 24 C 2.784302 2.421969 1.397431 0.000000 25 C 2.410212 2.784522 2.405872 1.384468 0.000000 26 C 8.031802 9.070812 9.025847 7.925266 6.718622 27 C 8.702320 9.609240 9.365976 8.151956 7.069622 28 C 10.082421 10.990650 10.724880 9.489904 8.430627 29 C 10.839038 11.846223 11.706688 10.527088 9.387279 30 C 10.316587 11.422682 11.445197 10.360535 9.133040 31 C 8.963071 10.091943 10.173941 9.140538 7.882397 32 H 7.931965 8.370549 8.093798 7.335934 6.840144 33 H 9.088253 10.046433 10.107106 9.216903 8.168383 34 H 5.105068 5.995771 5.839296 4.726832 3.539155 35 H 6.797053 8.065461 8.393851 7.543036 6.170831 36 H 2.929251 4.246311 5.260327 5.271269 4.275215 37 H 1.083874 2.131767 3.383448 3.867970 3.396993 38 H 2.144862 1.083639 2.155136 3.403523 3.868138 39 H 3.868060 3.403674 2.154330 1.083765 2.145887 40 H 3.390858 3.867325 3.388190 2.140584 1.082824 41 H 8.263719 9.056390 8.681517 7.414592 6.433159 42 H 11.915751 12.912195 12.744276 11.544246 10.425890 43 H 11.040880 12.199058 12.305143 11.267153 10.007165 44 H 7.076793 8.229035 8.540045 7.772092 6.543587 45 H 5.409909 6.503118 6.798053 6.086399 4.905072 46 H 6.455215 7.444894 7.325182 6.172121 4.940473 47 H 6.782580 7.941436 8.097169 7.135553 5.821511 48 H 7.837293 8.942348 8.944833 7.837879 6.554752 26 27 28 29 30 26 C 0.000000 27 C 1.392556 0.000000 28 C 2.402416 1.383631 0.000000 29 C 2.823026 2.427174 1.382909 0.000000 30 C 2.441790 2.784340 2.377385 1.389072 0.000000 31 C 1.392725 2.374711 2.713571 2.389450 1.382166 32 H 5.626315 5.613472 6.430386 7.190247 7.201227 33 H 3.165408 3.688539 4.093171 4.082724 3.605871 34 H 3.200428 3.617301 4.999639 5.880570 5.636117 35 H 2.762668 4.037393 4.989140 5.046243 4.094212 36 H 7.308957 8.318892 9.601031 10.029730 9.215657 37 H 8.331487 9.142485 10.508355 11.151056 10.504447 38 H 10.046089 10.630266 12.013426 12.838969 12.368946 39 H 8.149253 8.191990 9.477403 10.607155 10.581982 40 H 5.905056 6.139418 7.478362 8.484696 8.322892 41 H 2.145767 1.081264 2.143858 3.400159 3.865476 42 H 3.905878 3.401549 2.144076 1.083107 2.163081 43 H 3.407292 3.867055 3.375431 2.163426 1.083322 44 H 2.739915 3.987989 4.920361 4.975482 4.040181 45 H 3.460999 4.488544 5.708019 6.129177 5.423437 46 H 3.319687 3.649119 4.727909 5.433650 5.217455 47 H 4.007883 4.724292 5.633901 5.957097 5.405090 48 H 2.671971 3.194750 3.927386 4.236597 3.850435 31 32 33 34 35 31 C 0.000000 32 H 6.466828 0.000000 33 H 3.108812 4.161387 0.000000 34 H 4.434596 5.023654 4.981136 0.000000 35 H 2.827912 7.126668 4.780199 3.483854 0.000000 36 H 7.860873 8.795371 8.574386 5.230513 5.211472 37 H 9.129020 8.392966 9.261634 5.632829 6.806458 38 H 11.022781 9.123173 10.880943 7.017961 8.931555 39 H 9.437794 7.382594 9.493624 5.012897 8.081815 40 H 7.130820 6.479668 7.590812 2.756915 5.632933 41 H 3.363417 5.279289 4.251727 3.182741 4.521281 42 H 3.383813 7.968613 4.847074 6.933348 6.052418 43 H 2.132499 7.987015 4.103186 6.554118 4.562715 44 H 2.800016 5.158786 2.678026 3.644773 2.561317 45 H 4.098949 4.602324 3.784078 2.559331 3.028820 46 H 4.242284 7.415053 6.258932 2.653732 3.060118 47 H 4.428861 8.596124 6.840258 3.881933 2.514145 48 H 3.069547 7.887952 5.750242 3.754711 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.317033 0.000000 38 H 4.708614 2.455978 0.000000 39 H 6.282676 4.951701 4.298194 0.000000 40 H 4.744344 4.292296 4.950950 2.470224 0.000000 41 H 8.221474 8.815156 10.099777 7.351999 5.457001 42 H 11.091001 12.233312 13.910131 11.583303 9.503049 43 H 9.723152 11.144926 13.113452 11.541429 9.239391 44 H 6.056183 7.087293 9.032847 8.287012 6.107956 45 H 4.864489 5.513063 7.318919 6.656314 4.598931 46 H 5.799043 6.885441 8.468879 6.399360 4.061670 47 H 5.351808 6.963052 8.869578 7.555203 5.164220 48 H 6.691960 8.110855 9.929586 8.105500 5.719728 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948297 2.524211 0.000000 44 H 4.478763 5.974588 4.513881 0.000000 45 H 4.571379 7.186937 6.069503 1.770138 0.000000 46 H 3.490889 6.387370 6.050818 4.763317 4.411550 47 H 4.893555 6.870209 5.983289 4.909137 4.829120 48 H 3.557916 5.131662 4.545025 4.417839 4.745003 46 47 48 46 H 0.000000 47 H 1.773200 0.000000 48 H 1.772479 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299122 0.0724510 0.0654884 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4547641650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000048 -0.000054 0.000063 Rot= 1.000000 0.000002 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 5 cycles NFock= 5 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 -0.000000081 -0.000000459 0.000000218 2 9 -0.000000560 0.000001569 0.000001561 3 9 -0.000001297 0.000000688 0.000000636 4 8 -0.000000575 0.000000378 -0.000000824 5 7 0.000001735 -0.000005689 0.000001444 6 7 -0.000001852 0.000001948 0.000002317 7 7 -0.000000819 0.000000692 0.000003716 8 7 0.000000618 0.000000011 -0.000000725 9 7 0.000000646 -0.000002741 -0.000000154 10 6 0.000004405 -0.000001671 -0.000004634 11 6 0.000000164 0.000001260 -0.000000939 12 6 0.000001759 0.000004944 0.000000476 13 6 0.000000258 -0.000004432 0.000002863 14 6 0.000001778 0.000004217 -0.000000814 15 6 -0.000002704 -0.000000513 -0.000000746 16 6 -0.000001264 -0.000000425 0.000000378 17 6 0.000001181 0.000000522 0.000001474 18 6 -0.000001677 -0.000000607 0.000000909 19 6 -0.000002824 -0.000000481 -0.000002896 20 6 -0.000000640 -0.000000144 -0.000001726 21 6 -0.000000172 -0.000001030 0.000001415 22 6 -0.000001923 -0.000000355 0.000000096 23 6 0.000001805 -0.000002394 -0.000000447 24 6 -0.000000591 -0.000001147 -0.000001136 25 6 0.000000195 -0.000000531 -0.000000919 26 6 0.000001120 0.000000818 -0.000001488 27 6 -0.000001085 0.000000174 0.000000891 28 6 0.000000957 0.000000785 -0.000002836 29 6 0.000000176 0.000000623 0.000001246 30 6 -0.000000605 0.000001194 0.000001551 31 6 0.000000836 0.000000399 -0.000002500 32 1 0.000000776 -0.000001575 0.000000755 33 1 0.000001566 0.000000051 0.000000691 34 1 -0.000001107 0.000000858 -0.000000535 35 1 0.000000791 0.000001137 0.000000282 36 1 -0.000000384 0.000000416 0.000000085 37 1 0.000000381 -0.000000601 -0.000000179 38 1 -0.000000132 -0.000001169 -0.000000510 39 1 -0.000000451 -0.000001343 -0.000001145 40 1 -0.000000194 -0.000001036 -0.000000258 41 1 -0.000000490 0.000000206 0.000000397 42 1 0.000000253 0.000001069 0.000000264 43 1 0.000000223 0.000001443 0.000001001 44 1 0.000000855 -0.000000155 0.000001146 45 1 -0.000000492 -0.000000301 -0.000000228 46 1 0.000000065 0.000000808 0.000000175 47 1 -0.000000057 0.000001580 -0.000000033 48 1 -0.000000565 0.000001006 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005689 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002526 RMS 0.000000657 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.79D-09 DEPred=-1.66D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.79D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00297 0.00354 0.00386 0.00815 Eigenvalues --- 0.00964 0.01118 0.01293 0.01595 0.01648 Eigenvalues --- 0.01812 0.01884 0.02045 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02235 0.02240 0.02243 0.02252 0.02263 Eigenvalues --- 0.02274 0.02295 0.02300 0.02304 0.02329 Eigenvalues --- 0.02414 0.02504 0.02532 0.03101 0.03270 Eigenvalues --- 0.04407 0.04624 0.04933 0.05123 0.05446 Eigenvalues --- 0.05529 0.05606 0.05959 0.06519 0.06746 Eigenvalues --- 0.06954 0.08289 0.08563 0.09604 0.12739 Eigenvalues --- 0.15304 0.15736 0.15946 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16022 Eigenvalues --- 0.16034 0.16073 0.16138 0.16908 0.17257 Eigenvalues --- 0.18657 0.19331 0.20906 0.21846 0.22027 Eigenvalues --- 0.22359 0.22990 0.23257 0.23448 0.23662 Eigenvalues --- 0.24046 0.24174 0.24646 0.24882 0.24987 Eigenvalues --- 0.24992 0.25125 0.25371 0.25787 0.25852 Eigenvalues --- 0.27890 0.29068 0.29474 0.30045 0.30380 Eigenvalues --- 0.31163 0.32838 0.33977 0.34575 0.34668 Eigenvalues --- 0.34703 0.34908 0.35054 0.35122 0.35466 Eigenvalues --- 0.35534 0.35557 0.35580 0.35594 0.35622 Eigenvalues --- 0.35740 0.35906 0.36023 0.36133 0.36301 Eigenvalues --- 0.38356 0.40244 0.40612 0.42225 0.42807 Eigenvalues --- 0.43375 0.43831 0.46037 0.46234 0.46942 Eigenvalues --- 0.47105 0.47120 0.47266 0.47380 0.48149 Eigenvalues --- 0.48528 0.48847 0.49837 0.52026 0.52324 Eigenvalues --- 0.52619 0.53541 0.54020 0.56008 0.60609 Eigenvalues --- 0.64985 0.66604 1.30648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.63460137D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40741 -0.40741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00001 3.27786 R2 3.24728 0.00000 -0.00000 0.00000 0.00000 3.24728 R3 2.56426 0.00000 -0.00000 0.00000 0.00000 2.56426 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65930 -0.00000 0.00001 -0.00000 0.00000 2.65930 R6 1.84682 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55586 -0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53896 0.00000 -0.00000 0.00000 0.00000 2.53896 R9 2.73855 -0.00000 -0.00000 -0.00000 -0.00000 2.73855 R10 2.48977 0.00000 -0.00000 0.00000 0.00000 2.48977 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00001 0.00000 -0.00000 2.45790 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00001 0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00001 -0.00001 2.95407 R22 2.88270 0.00000 0.00000 0.00001 0.00001 2.88270 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R24 2.84769 0.00000 -0.00000 0.00001 0.00001 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61626 -0.00000 -0.00000 0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61468 0.00000 -0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 -0.00000 2.04677 R50 2.61192 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 0.00000 0.00000 1.56250 A2 1.86276 -0.00000 -0.00000 -0.00001 -0.00001 1.86275 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00001 0.00001 0.00001 2.11323 A5 2.25993 -0.00000 -0.00001 -0.00000 -0.00001 2.25992 A6 1.79153 0.00000 -0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15215 0.00000 -0.00000 0.00000 0.00000 2.15215 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14576 0.00000 0.00000 0.00000 0.00001 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00001 2.20820 A15 1.96770 0.00000 0.00001 0.00000 0.00001 1.96772 A16 1.89730 0.00000 -0.00001 0.00000 -0.00001 1.89730 A17 1.85717 0.00000 0.00001 0.00000 0.00001 1.85718 A18 1.92681 0.00000 -0.00001 0.00000 -0.00001 1.92680 A19 1.91598 -0.00000 0.00000 -0.00001 -0.00000 1.91598 A20 1.89646 -0.00000 -0.00000 -0.00000 -0.00000 1.89646 A21 1.91522 -0.00000 0.00001 0.00000 0.00001 1.91523 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 -0.00001 0.00000 -0.00001 1.91183 A25 1.91408 0.00000 -0.00000 0.00000 0.00000 1.91408 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00001 -0.00000 0.00000 1.94768 A28 1.93270 0.00000 0.00000 0.00001 0.00001 1.93270 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90810 -0.00000 -0.00001 -0.00000 -0.00001 1.90809 A31 1.90143 0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 0.00000 1.89021 A33 1.92386 -0.00000 -0.00000 -0.00000 -0.00001 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00001 -0.00000 0.00001 1.93360 A36 1.89593 0.00000 -0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 -0.00000 0.00000 -0.00000 1.89559 A38 1.88808 0.00000 -0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 -0.00001 0.00000 -0.00001 2.14203 A41 2.15746 0.00000 0.00000 0.00000 0.00001 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 -0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09402 0.00000 0.00000 0.00000 0.00001 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07745 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09438 -0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 -0.00000 0.00000 -0.00000 2.09560 A60 2.08961 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 A62 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 -0.00000 0.00000 -0.00000 2.06802 A73 2.07462 0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 -0.00000 0.00000 2.14055 A75 2.06136 0.00000 -0.00000 0.00000 -0.00000 2.06135 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07932 -0.00000 0.00000 -0.00000 0.00000 2.07932 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 -0.00000 0.00000 0.00000 2.05366 A83 2.15154 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00001 -0.00000 0.00000 3.14145 A85 3.14186 -0.00000 -0.00001 0.00000 -0.00000 3.14186 D1 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D2 3.11345 0.00000 -0.00002 0.00002 0.00001 3.11346 D3 0.00684 -0.00000 -0.00000 -0.00001 -0.00001 0.00683 D4 -3.11454 -0.00000 -0.00000 -0.00000 -0.00001 -3.11455 D5 1.27117 -0.00000 -0.00003 -0.00000 -0.00003 1.27114 D6 -0.83626 -0.00000 -0.00003 -0.00000 -0.00003 -0.83629 D7 -2.93509 0.00000 -0.00003 0.00000 -0.00003 -2.93512 D8 0.00097 -0.00000 0.00001 -0.00007 -0.00005 0.00091 D9 3.11823 -0.00000 -0.00000 -0.00003 -0.00003 3.11820 D10 -0.00150 0.00000 -0.00000 0.00001 0.00001 -0.00149 D11 -3.13401 0.00000 -0.00000 0.00003 0.00002 -3.13399 D12 -3.11609 -0.00000 0.00001 -0.00003 -0.00002 -3.11611 D13 0.03458 -0.00000 0.00001 -0.00001 -0.00000 0.03458 D14 -1.55927 0.00000 0.00006 0.00000 0.00007 -1.55920 D15 2.58157 -0.00000 0.00008 -0.00000 0.00008 2.58165 D16 0.54195 -0.00000 0.00008 0.00000 0.00008 0.54203 D17 1.55259 0.00000 0.00005 0.00005 0.00010 1.55269 D18 -0.58976 0.00000 0.00006 0.00004 0.00011 -0.58965 D19 -2.62938 0.00000 0.00006 0.00005 0.00011 -2.62927 D20 -0.00015 0.00000 -0.00002 0.00010 0.00008 -0.00007 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00071 -0.00000 0.00002 -0.00010 -0.00008 -0.00079 D23 -3.13512 0.00000 -0.00000 0.00001 0.00001 -3.13511 D24 0.00130 0.00000 -0.00001 0.00005 0.00004 0.00134 D25 3.13341 0.00000 -0.00001 0.00003 0.00002 3.13343 D26 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 -0.00000 0.00002 -0.00002 -0.00000 -3.12024 D28 0.01303 -0.00000 -0.00000 -0.00000 -0.00001 0.01303 D29 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 0.92709 -0.00000 0.00005 -0.00004 0.00001 0.92710 D31 3.04217 0.00000 0.00005 -0.00004 0.00001 3.04218 D32 -1.12242 -0.00000 0.00004 -0.00004 0.00000 -1.12242 D33 3.05285 0.00000 0.00003 -0.00003 -0.00000 3.05285 D34 -1.11526 0.00000 0.00003 -0.00003 -0.00000 -1.11526 D35 1.00333 -0.00000 0.00003 -0.00004 -0.00001 1.00333 D36 -1.14003 -0.00000 0.00003 -0.00004 -0.00001 -1.14005 D37 0.97504 -0.00000 0.00003 -0.00004 -0.00001 0.97503 D38 3.09364 -0.00000 0.00002 -0.00005 -0.00002 3.09362 D39 -1.05513 0.00000 0.00000 -0.00001 -0.00001 -1.05513 D40 1.07476 -0.00000 -0.00000 -0.00001 -0.00001 1.07474 D41 3.14019 0.00000 -0.00000 -0.00001 -0.00001 3.14018 D42 3.11860 0.00000 -0.00000 -0.00001 -0.00001 3.11859 D43 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3.08029 D61 -1.10882 -0.00000 -0.00001 -0.00001 -0.00003 -1.10885 D62 0.98170 0.00000 -0.00001 -0.00001 -0.00002 0.98168 D63 2.38660 0.00000 0.00006 0.00002 0.00007 2.38667 D64 -0.78633 0.00000 0.00003 0.00004 0.00007 -0.78626 D65 -1.74369 0.00000 0.00006 0.00001 0.00007 -1.74362 D66 1.36656 0.00000 0.00004 0.00003 0.00007 1.36663 D67 0.32588 0.00000 0.00006 0.00001 0.00007 0.32595 D68 -2.84706 0.00000 0.00004 0.00003 0.00007 -2.84699 D69 -0.01250 0.00000 0.00001 0.00001 0.00001 -0.01249 D70 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D71 3.10688 0.00000 0.00000 0.00000 0.00001 3.10689 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84395 0.00000 0.00006 0.00000 0.00007 2.84402 D74 -0.29933 0.00000 0.00006 0.00001 0.00007 -0.29926 D75 -0.31129 0.00000 0.00007 0.00001 0.00008 -0.31121 D76 2.82862 0.00000 0.00006 0.00001 0.00008 2.82870 D77 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D78 -0.02951 -0.00000 0.00000 -0.00000 0.00000 -0.02951 D79 -0.01027 -0.00000 0.00000 -0.00000 0.00000 -0.01027 D80 3.11375 -0.00000 0.00000 -0.00000 0.00000 3.11375 D81 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D82 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D83 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D84 3.14076 -0.00000 -0.00000 -0.00000 -0.00001 3.14076 D85 0.00657 0.00000 -0.00000 0.00000 -0.00000 0.00657 D86 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11766 0.00000 -0.00000 0.00000 -0.00000 -3.11766 D88 0.01492 0.00000 -0.00000 -0.00000 -0.00000 0.01492 D89 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D92 -3.13220 0.00000 -0.00000 0.00000 -0.00000 -3.13220 D93 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D94 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D95 -0.00354 -0.00000 0.00000 -0.00000 0.00000 -0.00354 D96 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00028 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00023 D116 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D117 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00001 -0.00001 3.13816 D122 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D123 -0.00386 -0.00000 0.00000 -0.00001 -0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 0.00001 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-5.959207D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926530 6.673709 2 9 0 -1.989188 10.819235 2.821674 3 9 0 2.367842 9.375969 -0.054669 4 8 0 1.084467 8.418396 4.470101 5 7 0 1.125787 11.197594 5.089223 6 7 0 2.143318 10.918589 5.935420 7 7 0 2.701968 12.623252 4.566689 8 7 0 -0.492366 7.381507 6.489990 9 7 0 3.769328 4.254590 11.990017 10 6 0 3.060281 11.796739 5.583396 11 6 0 1.480049 12.213198 4.284111 12 6 0 -0.101839 10.427963 5.115944 13 6 0 -0.055072 9.191363 4.179762 14 6 0 -1.351197 8.339288 4.373918 15 6 0 -1.368977 7.117952 3.444021 16 6 0 -1.478368 7.879607 5.803386 17 6 0 -2.193843 7.228744 8.034207 18 6 0 -0.874542 7.012741 7.765509 19 6 0 2.985391 4.722404 11.278556 20 6 0 0.121006 6.429784 8.682264 21 6 0 -0.114470 6.371305 10.060179 22 6 0 0.818215 5.809969 10.914136 23 6 0 2.013878 5.301767 10.397209 24 6 0 2.264394 5.361798 9.023728 25 6 0 1.322458 5.922312 8.177956 26 6 0 0.069893 9.649339 2.730047 27 6 0 1.179072 9.294865 1.966319 28 6 0 1.283561 9.734262 0.658478 29 6 0 0.320795 10.524746 0.057934 30 6 0 -0.791012 10.885623 0.808385 31 6 0 -0.892829 10.445715 2.114713 32 1 0 4.018875 11.848143 6.080536 33 1 0 0.824904 12.618516 3.526675 34 1 0 0.912619 7.973324 5.323025 35 1 0 -2.207689 8.974814 4.140705 36 1 0 -2.744101 7.002989 8.934832 37 1 0 -1.027551 6.782077 10.475309 38 1 0 0.628877 5.770745 11.980385 39 1 0 3.191653 4.967592 8.624553 40 1 0 1.511211 5.963488 7.112506 41 1 0 1.954065 8.677407 2.399057 42 1 0 0.441180 10.847239 -0.969016 43 1 0 -1.579463 11.502582 0.394508 44 1 0 -0.929796 11.081027 4.841441 45 1 0 -0.239978 10.104707 6.146940 46 1 0 -0.486877 6.499173 3.616946 47 1 0 -2.259982 6.514148 3.627483 48 1 0 -1.377252 7.427890 2.397767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917700 0.000000 3 F 8.714960 5.416648 0.000000 4 O 4.647784 4.234230 4.799744 0.000000 5 N 5.481967 3.871435 5.596485 2.847624 0.000000 6 N 5.977118 5.175220 6.189608 3.085334 1.352503 7 N 7.665597 5.320386 5.658042 4.506268 2.188582 8 N 2.551362 5.245474 7.415607 2.764325 4.375281 9 N 9.342025 12.661500 13.163098 9.005270 10.139752 10 C 7.254570 5.837788 6.174737 4.068964 2.084574 11 C 6.630262 4.014656 5.259568 3.819895 1.343561 12 C 4.117816 2.996474 5.825911 2.421320 1.449176 13 C 4.045169 2.869700 4.882110 1.407240 2.499303 14 C 2.847115 2.994434 5.875231 2.438846 3.849289 15 C 3.697811 3.804139 5.594934 2.960302 5.057076 16 C 1.734567 4.218170 7.165838 2.938718 4.277930 17 C 1.718386 6.332773 9.531498 4.986526 5.953541 18 C 2.540039 6.338244 8.789373 4.083295 5.355074 19 C 8.187412 11.551478 12.266989 7.976774 9.148446 20 C 3.984811 7.620152 9.490114 4.756590 6.054051 21 C 4.699683 8.700265 10.839742 6.072643 7.038587 22 C 6.072290 9.922812 11.637542 6.957037 7.940448 23 C 6.758197 10.190963 11.223465 6.760753 7.982744 24 C 6.291558 9.292043 9.926810 5.609860 7.129746 25 C 4.977354 7.977256 8.988697 4.476076 6.116171 26 C 5.273567 2.369993 3.620766 2.360587 3.012925 27 C 6.427561 3.618454 2.346091 2.654444 3.657287 28 C 7.590274 4.070316 1.346334 4.037278 4.668805 29 C 7.835918 3.614001 2.350057 4.948447 5.139514 30 C 6.923973 2.343793 3.605866 4.797166 4.700747 31 C 5.610605 1.356951 4.059870 3.683419 3.672580 32 H 8.042880 6.911994 6.817499 4.792433 3.126640 33 H 6.810363 3.413730 5.071566 4.312590 2.133332 34 H 4.118722 4.772468 5.744969 0.977292 3.239757 35 H 2.847537 2.278042 6.220737 3.355055 4.117341 36 H 2.453638 7.245987 10.610095 6.049391 6.881821 37 H 4.423392 8.706407 11.363863 6.572722 7.289964 38 H 6.768913 10.780701 12.683224 7.976339 8.785541 39 H 7.115222 9.734282 9.769408 5.797219 7.455152 40 H 4.919307 7.364939 7.984187 3.631940 5.624775 41 H 6.569799 4.507247 2.584564 2.261086 3.778145 42 H 8.867521 4.502977 2.590886 5.991418 6.106856 43 H 7.360201 2.554598 4.506157 5.763609 5.426946 44 H 4.183708 2.295715 6.144390 3.359279 2.073742 45 H 3.538219 3.824615 6.766959 2.722056 2.044134 46 H 4.193699 4.642449 5.468649 2.623054 5.181066 47 H 3.433648 4.388215 6.570009 3.939735 5.961106 48 H 4.592917 3.472087 4.882129 3.366859 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445821 6.432631 0.000000 9 N 9.149368 11.237418 7.628233 0.000000 10 C 1.317532 1.358383 5.739119 9.921268 0.000000 11 C 2.200627 1.319500 5.665824 11.311994 2.087753 12 C 2.439874 3.603097 3.364730 10.017452 3.477221 13 C 3.301297 4.419146 2.967146 9.999892 4.296929 14 C 4.615487 5.900649 2.476428 10.045372 5.733930 15 C 5.743529 6.938394 3.180540 10.374732 6.788690 16 C 4.729635 6.442577 1.300664 8.885576 5.999304 17 C 6.068841 8.068046 2.302818 7.749415 7.380981 18 C 5.264252 7.382527 1.381664 6.857069 6.567427 19 C 8.225016 10.370771 6.488142 1.157404 9.082217 20 C 5.637753 7.871363 2.467401 5.383582 6.859047 21 C 6.541332 8.786216 3.729552 4.825831 7.717251 22 C 7.255447 9.500497 4.874466 3.505110 8.323765 23 C 7.174469 9.384699 5.086545 2.591374 8.151835 24 C 6.358477 8.531435 4.254266 3.505654 7.340149 25 C 5.537649 7.736077 2.876120 4.827036 6.652869 26 C 4.022997 4.375527 4.426778 11.337379 4.657827 27 C 4.395454 4.489911 5.188279 11.514700 4.783468 28 C 5.476124 5.062831 6.534210 12.830028 5.627199 29 C 6.166161 5.513854 7.205035 13.913369 6.297101 30 C 5.907442 5.417113 6.681965 13.776654 6.201880 31 C 4.903019 4.865842 5.356565 12.553380 5.429927 32 H 2.098296 2.150993 6.361587 9.625294 1.081061 33 H 3.229555 2.145932 6.159765 12.257775 3.146797 34 H 3.250267 5.039409 1.919906 8.150985 4.393034 35 H 5.092202 6.131664 3.316640 10.936953 6.147856 36 H 6.943721 8.962572 3.345272 7.701468 8.240329 37 H 6.911999 9.107163 4.065526 5.629616 8.110981 38 H 8.083033 10.306185 5.830624 3.487298 9.118432 39 H 6.613985 8.678432 4.894419 3.488327 7.476840 40 H 5.132068 7.228523 2.532317 5.639994 6.226124 41 H 4.191012 4.563736 4.939647 10.716482 4.592817 42 H 7.111512 6.237741 8.277655 14.915633 7.120066 43 H 6.700885 6.082241 7.437737 14.683282 6.966944 44 H 3.266069 3.955207 4.073758 10.944595 4.121099 45 H 2.527300 4.182740 2.756302 9.189121 3.751302 46 H 5.641319 6.969583 3.005483 9.657212 6.671841 47 H 6.641892 7.926173 3.474295 10.554154 7.748327 48 H 6.090516 6.952413 4.187059 11.338800 6.994768 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.391014 1.551710 0.000000 14 C 4.799083 2.544418 1.563224 0.000000 15 C 5.897816 3.918818 2.562556 1.535150 0.000000 16 C 5.462640 2.976831 2.526386 1.506936 2.481671 17 C 7.239163 4.809132 4.825242 3.916769 4.665029 18 C 6.686478 4.391014 4.274986 3.672848 4.350953 19 C 10.358586 8.947747 8.922381 8.919746 9.277883 20 C 7.391794 5.362250 5.284869 4.937148 5.489336 21 C 8.368581 6.395474 6.521929 6.142964 6.775309 22 C 9.241028 7.469364 7.586056 7.340181 7.892861 23 C 9.242446 7.658061 7.620115 7.538587 7.942862 24 C 8.367846 6.821720 6.596173 6.599900 6.886116 25 C 7.400142 5.630757 5.345076 5.240315 5.575259 26 C 3.313160 2.515601 1.525461 2.537330 2.998004 27 C 3.738906 3.583961 2.536366 3.621039 3.662664 28 C 4.396470 4.719063 3.806064 4.763654 4.651912 29 C 4.696308 5.076558 4.348408 5.118545 5.091872 30 C 4.358996 4.386282 3.844257 4.417087 4.634217 31 C 3.668901 3.103766 2.557276 3.122682 3.614938 32 H 3.131461 4.464038 5.221922 6.637943 7.639036 33 H 1.080374 2.860621 3.598091 4.874939 5.922512 34 H 4.402028 2.664068 1.930568 2.481853 3.077011 35 H 4.909899 2.738126 2.163834 1.091723 2.153310 36 H 8.162042 5.770260 5.884773 4.952556 5.661554 37 H 8.609068 6.547688 6.810601 6.305285 7.047581 38 H 10.072851 8.327315 8.545065 8.269005 8.869944 39 H 8.617878 7.278260 6.938128 7.076278 7.229198 40 H 6.860005 5.149731 4.633941 4.619272 4.804795 41 H 4.034841 3.830491 2.733439 3.865121 3.816603 42 H 5.526340 6.123511 5.431216 6.168418 6.054679 43 H 4.999460 5.062621 4.689739 5.088638 5.344980 44 H 2.720254 1.089660 2.184901 2.813057 4.225119 45 H 3.297629 1.089280 2.176735 2.737721 4.183433 46 H 6.079801 4.222634 2.784080 2.169350 1.091280 47 H 6.848223 4.710737 3.511996 2.171219 1.091846 48 H 5.884015 4.244479 2.834343 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431479 0.000000 18 C 2.228449 1.363602 0.000000 19 C 7.737607 6.605452 5.699669 0.000000 20 C 3.598322 2.533148 1.473566 4.226178 0.000000 21 C 4.717571 3.027136 2.500932 3.716511 1.399114 22 C 5.973061 4.402204 3.771729 2.451990 2.418993 23 C 6.320146 5.196338 4.265706 1.433970 2.792208 24 C 5.542403 4.933610 3.763197 2.452124 2.418946 25 C 4.161035 3.753905 2.487159 3.717371 1.398335 26 C 3.869686 6.254430 5.761899 10.288431 6.767350 27 C 4.877296 7.243250 6.561708 10.530334 7.377811 28 C 6.126832 8.530612 7.910371 11.865960 8.755127 29 C 6.576014 8.989325 8.553930 12.910058 9.549224 30 C 5.870147 8.219076 7.962899 12.722852 9.093087 31 C 4.531453 6.861629 6.611893 11.479237 7.764552 32 H 6.785703 7.984582 7.082781 8.880521 7.163867 33 H 5.739837 7.647243 7.230529 11.274216 8.085541 34 H 2.440563 4.189871 3.175279 7.094591 3.780695 35 H 2.120352 4.267120 4.331998 9.797958 5.703135 36 H 3.489484 1.079294 2.205145 6.597059 2.932780 37 H 4.820236 2.742029 2.723901 4.581611 2.158311 38 H 6.858797 5.066145 4.644137 2.672965 3.401451 39 H 6.184489 5.870680 4.631904 2.673274 3.401501 40 H 3.784560 4.022168 2.686851 4.590149 2.148079 41 H 4.899748 7.145536 6.290543 9.775028 6.920303 42 H 7.639171 10.054595 9.629456 13.928016 10.619021 43 H 6.510924 8.775429 8.659517 13.611436 9.864673 44 H 3.387530 5.160587 5.010407 9.858865 6.122921 45 H 2.569573 3.956075 3.547209 8.105904 4.479200 46 H 2.769327 4.791472 4.198167 8.597315 5.102135 47 H 2.685136 4.464778 4.392186 9.447921 5.588116 48 H 3.436934 5.698767 5.407191 10.257715 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405694 1.398247 0.000000 24 C 2.784300 2.421969 1.397431 0.000000 25 C 2.410212 2.784523 2.405873 1.384467 0.000000 26 C 8.031832 9.070835 9.025842 7.925229 6.718583 27 C 8.702357 9.609274 9.365983 8.151929 7.069590 28 C 10.082458 10.990685 10.724890 9.489883 8.430600 29 C 10.839069 11.846251 11.706692 10.527064 9.387251 30 C 10.316611 11.422700 11.445191 10.360502 9.133005 31 C 8.963095 10.091959 10.173931 9.140500 7.882358 32 H 7.932078 8.370631 8.093746 7.335752 6.839979 33 H 9.088275 10.046439 10.107063 9.216815 8.168300 34 H 5.105096 5.995794 5.839292 4.726793 3.539103 35 H 6.797057 8.065463 8.393851 7.543031 6.170826 36 H 2.929231 4.246297 5.260330 5.271284 4.275235 37 H 1.083874 2.131763 3.383446 3.867968 3.396994 38 H 2.144861 1.083639 2.155137 3.403524 3.868139 39 H 3.868059 3.403674 2.154330 1.083766 2.145887 40 H 3.390860 3.867325 3.388189 2.140580 1.082823 41 H 8.263760 9.056430 8.681529 7.414569 6.433128 42 H 11.915782 12.912225 12.744281 11.544224 10.425864 43 H 11.040897 12.199069 12.305130 11.267116 10.007128 44 H 7.076826 8.229047 8.540001 7.771998 6.543495 45 H 5.409943 6.503130 6.798006 6.086294 4.904963 46 H 6.455253 7.444948 7.325266 6.172228 4.940574 47 H 6.782566 7.941441 8.097218 7.135640 5.821594 48 H 7.837317 8.942387 8.944900 7.837964 6.554829 26 27 28 29 30 26 C 0.000000 27 C 1.392555 0.000000 28 C 2.402416 1.383632 0.000000 29 C 2.823027 2.427176 1.382909 0.000000 30 C 2.441791 2.784341 2.377384 1.389073 0.000000 31 C 1.392725 2.374710 2.713570 2.389450 1.382165 32 H 5.626275 5.613421 6.430331 7.190195 7.201183 33 H 3.165544 3.688740 4.093390 4.082910 3.605995 34 H 3.200429 3.617311 4.999650 5.880577 5.636117 35 H 2.762665 4.037392 4.989138 5.046241 4.094206 36 H 7.308973 8.318903 9.601039 10.029740 9.215669 37 H 8.331545 9.142548 10.508416 11.151112 10.504497 38 H 10.046129 10.630317 12.013478 12.839014 12.368979 39 H 8.149192 8.191938 9.477358 10.607108 10.581927 40 H 5.904985 6.139351 7.478305 8.484642 8.322835 41 H 2.145766 1.081263 2.143860 3.400160 3.865476 42 H 3.905879 3.401550 2.144075 1.083107 2.163082 43 H 3.407290 3.867056 3.375432 2.163429 1.083322 44 H 2.739907 3.987985 4.920356 4.975476 4.040171 45 H 3.461002 4.488556 5.708031 6.129184 5.423434 46 H 3.319657 3.649088 4.727873 5.433612 5.217418 47 H 4.007883 4.724293 5.633899 5.957096 5.405088 48 H 2.671980 3.194767 3.927392 4.236591 3.850419 31 32 33 34 35 31 C 0.000000 32 H 6.466792 0.000000 33 H 3.108907 4.161387 0.000000 34 H 4.434593 5.023632 4.981203 0.000000 35 H 2.827905 7.126645 4.780190 3.483846 0.000000 36 H 7.860890 8.795475 8.574387 5.230517 5.211476 37 H 9.129071 8.393180 9.261702 5.632882 6.806469 38 H 11.022813 9.123326 10.880975 7.017999 8.931559 39 H 9.437734 7.382296 9.493498 5.012834 8.081807 40 H 7.130757 6.479391 7.590692 2.756809 5.632930 41 H 3.363416 5.279233 4.251925 3.182755 4.521281 42 H 3.383812 7.968556 4.847257 6.933355 6.052415 43 H 2.132496 7.986972 4.103262 6.554114 4.562705 44 H 2.800006 5.158796 2.677957 3.644755 2.561284 45 H 4.098945 4.602371 3.784046 2.559318 3.028782 46 H 4.242250 7.415022 6.259015 2.653754 3.060117 47 H 4.428859 8.596105 6.840321 3.881940 2.514161 48 H 3.069536 7.887941 5.750350 3.754749 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708588 2.455972 0.000000 39 H 6.282698 4.951700 4.298195 0.000000 40 H 4.744378 4.292301 4.950950 2.470218 0.000000 41 H 8.221484 8.815222 10.099834 7.351948 5.456929 42 H 11.091009 12.233367 13.910176 11.583260 9.502999 43 H 9.723161 11.144968 13.113477 11.541372 9.239336 44 H 6.056232 7.087383 9.032889 8.286879 6.107820 45 H 4.864527 5.513159 7.318963 6.656170 4.598769 46 H 5.799035 6.885456 8.468922 6.399488 4.061805 47 H 5.351756 6.963002 8.869562 7.555321 5.164351 48 H 6.691938 8.110860 9.929615 8.105605 5.719831 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974583 4.513866 0.000000 45 H 4.571393 7.186943 6.069493 1.770135 0.000000 46 H 3.490866 6.387332 6.050781 4.763292 4.411542 47 H 4.893558 6.870208 5.983285 4.909121 4.829098 48 H 3.557944 5.131654 4.545003 4.417824 4.745001 46 47 48 46 H 0.000000 47 H 1.773200 0.000000 48 H 1.772479 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299111 0.0724513 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4529899424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000024 -0.000038 0.000039 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2439 618. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 0.000000460 0.000000105 2 9 -0.000000707 0.000001392 0.000001019 3 9 -0.000001715 0.000000794 0.000000993 4 8 -0.000000968 0.000001674 -0.000001453 5 7 0.000001553 -0.000002635 0.000003049 6 7 0.000001090 -0.000005124 -0.000004910 7 7 0.000002934 -0.000004797 -0.000003007 8 7 0.000001440 -0.000000894 0.000000644 9 7 0.000000354 -0.000002798 -0.000000144 10 6 -0.000001728 0.000006325 0.000004948 11 6 0.000000669 0.000003126 0.000000948 12 6 0.000000564 0.000004525 0.000001391 13 6 0.000001769 -0.000003274 0.000001241 14 6 -0.000000284 0.000001514 -0.000000799 15 6 -0.000000898 -0.000000214 -0.000000811 16 6 -0.000002767 0.000001135 0.000000129 17 6 0.000000863 -0.000000390 0.000000832 18 6 -0.000001066 0.000000468 -0.000000189 19 6 -0.000001710 -0.000000620 -0.000002490 20 6 -0.000000292 -0.000000584 -0.000000910 21 6 -0.000000034 -0.000000584 0.000000682 22 6 -0.000001259 -0.000000742 0.000000143 23 6 0.000000680 -0.000001972 -0.000000831 24 6 0.000000126 -0.000001502 -0.000000758 25 6 -0.000000954 -0.000000546 -0.000000701 26 6 0.000000913 0.000000793 -0.000000163 27 6 -0.000001502 0.000000624 0.000001000 28 6 0.000002014 0.000000333 -0.000002826 29 6 -0.000000425 0.000000649 0.000001741 30 6 -0.000000717 0.000001365 0.000000928 31 6 0.000001230 0.000000699 -0.000001307 32 1 0.000000854 -0.000001758 0.000000256 33 1 0.000000888 -0.000000252 0.000000709 34 1 -0.000000350 0.000000002 0.000000199 35 1 0.000000430 0.000000527 0.000000567 36 1 -0.000000306 0.000000226 -0.000000053 37 1 0.000000156 -0.000000494 -0.000000358 38 1 -0.000000055 -0.000001231 -0.000000667 39 1 -0.000000710 -0.000001265 -0.000000993 40 1 -0.000000439 -0.000000689 -0.000000554 41 1 -0.000000159 -0.000000150 0.000000236 42 1 0.000000190 0.000001101 0.000000142 43 1 0.000000476 0.000001399 0.000000719 44 1 0.000000864 -0.000000028 0.000001395 45 1 0.000000373 -0.000000124 -0.000000067 46 1 -0.000000672 0.000000771 -0.000000090 47 1 -0.000000567 0.000001437 -0.000000016 48 1 -0.000000700 0.000001325 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003769 RMS 0.000000624 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= -1.31D-10 DEPred=-5.96D-10 R= 2.21D-01 Trust test= 2.21D-01 RLast= 3.70D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00279 0.00323 0.00356 0.00818 Eigenvalues --- 0.00963 0.01119 0.01303 0.01568 0.01640 Eigenvalues --- 0.01813 0.01883 0.02049 0.02117 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02236 0.02239 0.02244 0.02253 0.02264 Eigenvalues --- 0.02274 0.02296 0.02299 0.02318 0.02347 Eigenvalues --- 0.02426 0.02506 0.02532 0.03152 0.04373 Eigenvalues --- 0.04603 0.04902 0.05088 0.05404 0.05529 Eigenvalues --- 0.05608 0.05956 0.06026 0.06743 0.06897 Eigenvalues --- 0.07217 0.08399 0.08581 0.09560 0.12669 Eigenvalues --- 0.15238 0.15693 0.15954 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16024 Eigenvalues --- 0.16036 0.16102 0.16185 0.16916 0.17298 Eigenvalues --- 0.18685 0.19335 0.20596 0.22022 0.22257 Eigenvalues --- 0.22320 0.23001 0.23265 0.23410 0.23667 Eigenvalues --- 0.23927 0.24146 0.24600 0.24884 0.24991 Eigenvalues --- 0.24999 0.25122 0.25446 0.25828 0.25848 Eigenvalues --- 0.27653 0.29061 0.29517 0.30062 0.30287 Eigenvalues --- 0.30880 0.32852 0.33987 0.34556 0.34681 Eigenvalues --- 0.34704 0.34901 0.35028 0.35068 0.35465 Eigenvalues --- 0.35534 0.35560 0.35573 0.35592 0.35633 Eigenvalues --- 0.35753 0.35912 0.36032 0.36146 0.36327 Eigenvalues --- 0.38247 0.40226 0.40542 0.42258 0.42808 Eigenvalues --- 0.43337 0.43766 0.46047 0.46256 0.46944 Eigenvalues --- 0.47042 0.47176 0.47251 0.47380 0.48067 Eigenvalues --- 0.48422 0.48599 0.49545 0.51553 0.52515 Eigenvalues --- 0.52650 0.53613 0.54020 0.56100 0.60488 Eigenvalues --- 0.65430 0.66560 1.30859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.90737602D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94898 0.05102 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 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27786 R2 3.24728 0.00000 -0.00000 0.00000 0.00000 3.24728 R3 2.56426 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65930 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55586 -0.00000 -0.00000 -0.00000 -0.00000 2.55586 R8 2.53896 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73855 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48977 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95407 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88270 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 -0.00000 0.00000 0.00000 2.90101 R24 2.84770 0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04677 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 -0.00000 0.00000 0.00000 1.56250 A2 1.86275 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 -0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15215 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96772 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 0.00000 -0.00000 0.00000 0.00000 1.85718 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A25 1.91408 0.00000 -0.00000 -0.00000 -0.00000 1.91408 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93270 0.00000 -0.00000 0.00001 0.00001 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89021 -0.00000 -0.00000 0.00000 0.00000 1.89021 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93360 -0.00000 -0.00000 -0.00000 -0.00000 1.93360 A36 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.931386D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926496 6.673699 2 9 0 -1.989190 10.819238 2.821684 3 9 0 2.367827 9.375969 -0.054678 4 8 0 1.084468 8.418393 4.470097 5 7 0 1.125805 11.197581 5.089223 6 7 0 2.143334 10.918571 5.935419 7 7 0 2.701993 12.623229 4.566684 8 7 0 -0.492368 7.381504 6.489989 9 7 0 3.769332 4.254623 11.990030 10 6 0 3.060288 11.796742 5.583418 11 6 0 1.480072 12.213181 4.284108 12 6 0 -0.101826 10.427962 5.115948 13 6 0 -0.055070 9.191361 4.179764 14 6 0 -1.351198 8.339293 4.373918 15 6 0 -1.368987 7.117966 3.444009 16 6 0 -1.478373 7.879597 5.803382 17 6 0 -2.193852 7.228711 8.034199 18 6 0 -0.874548 7.012728 7.765504 19 6 0 2.985395 4.722431 11.278564 20 6 0 0.121004 6.429781 8.682262 21 6 0 -0.114476 6.371303 10.060178 22 6 0 0.818211 5.809976 10.914138 23 6 0 2.013880 5.301784 10.397214 24 6 0 2.264399 5.361815 9.023734 25 6 0 1.322461 5.922319 8.177958 26 6 0 0.069891 9.649341 2.730048 27 6 0 1.179065 9.294864 1.966315 28 6 0 1.283550 9.734262 0.658472 29 6 0 0.320783 10.524749 0.057935 30 6 0 -0.791021 10.885626 0.808390 31 6 0 -0.892833 10.445717 2.114717 32 1 0 4.018879 11.848145 6.080564 33 1 0 0.824933 12.618492 3.526662 34 1 0 0.912621 7.973322 5.323022 35 1 0 -2.207686 8.974826 4.140711 36 1 0 -2.744113 7.002945 8.934819 37 1 0 -1.027561 6.782069 10.475304 38 1 0 0.628871 5.770752 11.980387 39 1 0 3.191664 4.967618 8.624562 40 1 0 1.511217 5.963494 7.112509 41 1 0 1.954058 8.677405 2.399051 42 1 0 0.441165 10.847243 -0.969015 43 1 0 -1.579473 11.502587 0.394516 44 1 0 -0.929781 11.081033 4.841452 45 1 0 -0.239965 10.104703 6.146943 46 1 0 -0.486885 6.499186 3.616924 47 1 0 -2.259992 6.514162 3.627471 48 1 0 -1.377268 7.427914 2.397758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917708 0.000000 3 F 8.714963 5.416648 0.000000 4 O 4.647793 4.234229 4.799746 0.000000 5 N 5.481998 3.871443 5.596482 2.847615 0.000000 6 N 5.977147 5.175227 6.189611 3.085330 1.352501 7 N 7.665628 5.320395 5.658035 4.506259 2.188582 8 N 2.551361 5.245470 7.415610 2.764329 4.375279 9 N 9.342022 12.661490 13.163107 9.005269 10.139725 10 C 7.254599 5.837800 6.174769 4.068979 2.084573 11 C 6.630293 4.014665 5.259558 3.819884 1.343562 12 C 4.117847 2.996479 5.825912 2.421319 1.449174 13 C 4.045181 2.869701 4.882111 1.407238 2.499300 14 C 2.847118 2.994427 5.875229 2.438848 3.849288 15 C 3.697803 3.804124 5.594923 2.960305 5.057072 16 C 1.734566 4.218169 7.165840 2.938725 4.277942 17 C 1.718386 6.332779 9.531503 4.986536 5.953564 18 C 2.540037 6.338242 8.789378 4.083300 5.355081 19 C 8.187408 11.551467 12.266996 7.976771 9.148420 20 C 3.984808 7.620147 9.490119 4.756592 6.054046 21 C 4.699680 8.700257 10.839749 6.072647 7.038582 22 C 6.072288 9.922803 11.637549 6.957039 7.940437 23 C 6.758194 10.190954 11.223472 6.760753 7.982723 24 C 6.291555 9.292035 9.926817 5.609858 7.129722 25 C 4.977352 7.977250 8.988703 4.476076 6.116154 26 C 5.273576 2.369994 3.620765 2.360587 3.012923 27 C 6.427567 3.618454 2.346091 2.654445 3.657283 28 C 7.590278 4.070318 1.346333 4.037281 4.668805 29 C 7.835920 3.614001 2.350057 4.948447 5.139516 30 C 6.923977 2.343793 3.605867 4.797166 4.700753 31 C 5.610613 1.356952 4.059870 3.683419 3.672586 32 H 8.042906 6.912006 6.817538 4.792449 3.126638 33 H 6.810393 3.413736 5.071536 4.312570 2.133333 34 H 4.118731 4.772467 5.744972 0.977292 3.239746 35 H 2.847544 2.278032 6.220733 3.355054 4.117339 36 H 2.453639 7.245994 10.610100 6.049402 6.881849 37 H 4.423389 8.706398 11.363868 6.572726 7.289965 38 H 6.768910 10.780691 12.683231 7.976341 8.785531 39 H 7.115220 9.734275 9.769415 5.797215 7.455121 40 H 4.919306 7.364936 7.984193 3.631939 5.624757 41 H 6.569802 4.507246 2.584566 2.261085 3.778136 42 H 8.867523 4.502978 2.590885 5.991419 6.106859 43 H 7.360205 2.554599 4.506157 5.763609 5.426954 44 H 4.183741 2.295724 6.144392 3.359279 2.073743 45 H 3.538254 3.824617 6.766959 2.722054 2.044134 46 H 4.193692 4.642433 5.468631 2.623053 5.181057 47 H 3.433630 4.388201 6.569997 3.939736 5.961103 48 H 4.592908 3.472066 4.882120 3.366865 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256412 0.000000 8 N 4.445821 6.432630 0.000000 9 N 9.149338 11.237386 7.628232 0.000000 10 C 1.317533 1.358382 5.739126 9.921239 0.000000 11 C 2.200627 1.319500 5.665822 11.311967 2.087752 12 C 2.439872 3.603095 3.364732 10.017435 3.477219 13 C 3.301297 4.419143 2.967146 9.999885 4.296941 14 C 4.615487 5.900647 2.476430 10.045373 5.733939 15 C 5.743530 6.938387 3.180552 10.374755 6.788703 16 C 4.729647 6.442587 1.300665 8.885576 5.999321 17 C 6.068865 8.068072 2.302819 7.749411 7.381004 18 C 5.264261 7.382535 1.381664 6.857068 6.567437 19 C 8.224988 10.370741 6.488140 1.157404 9.082191 20 C 5.637748 7.871359 2.467400 5.383581 6.859045 21 C 6.541329 8.786213 3.729551 4.825830 7.717246 22 C 7.255435 9.500486 4.874465 3.505108 8.323753 23 C 7.174446 9.384676 5.086544 2.591374 8.151815 24 C 6.358450 8.531408 4.254266 3.505654 7.340130 25 C 5.537630 7.736059 2.876120 4.827037 6.652859 26 C 4.022999 4.375523 4.426780 11.337377 4.657845 27 C 4.395456 4.489904 5.188282 11.514703 4.783495 28 C 5.476129 5.062829 6.534214 12.830034 5.627229 29 C 6.166167 5.513856 7.205035 13.913370 6.297128 30 C 5.907450 5.417120 6.681964 13.776651 6.201904 31 C 4.903026 4.865848 5.356564 12.553375 5.429946 32 H 2.098295 2.150994 6.361592 9.625260 1.081061 33 H 3.229555 2.145932 6.159759 12.257748 3.146797 34 H 3.250259 5.039399 1.919910 8.150983 4.393043 35 H 5.092200 6.131659 3.316639 10.936950 6.147858 36 H 6.943750 8.962604 3.345273 7.701465 8.240355 37 H 6.912003 9.107168 4.065524 5.629615 8.110980 38 H 8.083024 10.306176 5.830623 3.487296 9.118418 39 H 6.613950 8.678395 4.894420 3.488329 7.476815 40 H 5.132047 7.228502 2.532319 5.639994 6.226116 41 H 4.191008 4.563723 4.939649 10.716487 4.592842 42 H 7.111518 6.237743 8.277655 14.915636 7.120093 43 H 6.700893 6.082251 7.437735 14.683277 6.966965 44 H 3.266067 3.955206 4.073759 10.944574 4.121092 45 H 2.527299 4.182740 2.756302 9.189100 3.751297 46 H 5.641316 6.969569 3.005498 9.657243 6.671854 47 H 6.641892 7.926166 3.474303 10.554177 7.748338 48 H 6.090515 6.952403 4.187070 11.338825 6.994783 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391009 1.551712 0.000000 14 C 4.799080 2.544421 1.563223 0.000000 15 C 5.897807 3.918821 2.562554 1.535151 0.000000 16 C 5.462650 2.976846 2.526392 1.506938 2.481671 17 C 7.239188 4.809154 4.825252 3.916773 4.665030 18 C 6.686484 4.391022 4.274988 3.672850 4.350962 19 C 10.358560 8.947730 8.922373 8.919747 9.277903 20 C 7.391789 5.362248 5.284867 4.937149 5.489351 21 C 8.368578 6.395471 6.521926 6.142965 6.775322 22 C 9.241017 7.469356 7.586052 7.340181 7.892877 23 C 9.242426 7.658048 7.620109 7.538589 7.942882 24 C 8.367822 6.821706 6.596166 6.599902 6.886138 25 C 7.400126 5.630748 5.345071 5.240319 5.575279 26 C 3.313154 2.515603 1.525463 2.537328 2.997995 27 C 3.738896 3.583962 2.536367 3.621036 3.662654 28 C 4.396464 4.719066 3.806066 4.763652 4.651900 29 C 4.696307 5.076560 4.348409 5.118540 5.091856 30 C 4.359001 4.386286 3.844258 4.417081 4.634199 31 C 3.668905 3.103771 2.557278 3.122677 3.614923 32 H 3.131461 4.464036 5.221934 6.637952 7.639052 33 H 1.080374 2.860617 3.598079 4.874929 5.922492 34 H 4.402017 2.664065 1.930566 2.481856 3.077021 35 H 4.909895 2.738126 2.163832 1.091723 2.153309 36 H 8.162072 5.770286 5.884783 4.952560 5.661554 37 H 8.609071 6.547688 6.810598 6.305283 7.047589 38 H 10.072842 8.327307 8.545061 8.269005 8.869959 39 H 8.617847 7.278243 6.938121 7.076282 7.229223 40 H 6.859986 5.149723 4.633937 4.619277 4.804818 41 H 4.034825 3.830488 2.733438 3.865118 3.816598 42 H 5.526339 6.123513 5.431217 6.168413 6.054663 43 H 4.999468 5.062625 4.689740 5.088632 5.344962 44 H 2.720255 1.089659 2.184905 2.813062 4.225122 45 H 3.297630 1.089280 2.176735 2.737723 4.183437 46 H 6.079786 4.222633 2.784073 2.169348 1.091280 47 H 6.848216 4.710740 3.511994 2.171218 1.091845 48 H 5.884003 4.244478 2.834343 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605449 5.699668 0.000000 20 C 3.598322 2.533146 1.473565 4.226177 0.000000 21 C 4.717570 3.027135 2.500932 3.716510 1.399114 22 C 5.973061 4.402202 3.771729 2.451989 2.418993 23 C 6.320146 5.196336 4.265706 1.433970 2.792207 24 C 5.542404 4.933608 3.763196 2.452123 2.418946 25 C 4.161036 3.753902 2.487158 3.717370 1.398335 26 C 3.869690 6.254438 5.761902 10.288428 6.767351 27 C 4.877299 7.243257 6.561713 10.530336 7.377815 28 C 6.126835 8.530619 7.910376 11.865964 8.755131 29 C 6.576014 8.989329 8.553931 12.910057 9.549225 30 C 5.870146 8.219080 7.962899 12.722848 9.093086 31 C 4.531454 6.861635 6.611894 11.479231 7.764551 32 H 6.785719 7.984602 7.082789 8.880490 7.163863 33 H 5.739843 7.647266 7.230533 11.274191 8.085535 34 H 2.440570 4.189880 3.175285 7.094588 3.780697 35 H 2.120354 4.267125 4.331999 9.797954 5.703134 36 H 3.489486 1.079294 2.205145 6.597057 2.932779 37 H 4.820233 2.742028 2.723899 4.581611 2.158310 38 H 6.858796 5.066144 4.644137 2.672964 3.401452 39 H 6.184490 5.870677 4.631904 2.673274 3.401500 40 H 3.784563 4.022166 2.686851 4.590148 2.148079 41 H 4.899750 7.145541 6.290547 9.775031 6.920307 42 H 7.639170 10.054598 9.629457 13.928016 10.619022 43 H 6.510922 8.775433 8.659516 13.611430 9.864670 44 H 3.387544 5.160609 5.010413 9.858846 6.122917 45 H 2.569588 3.956101 3.547217 8.105883 4.479196 46 H 2.769329 4.791477 4.198181 8.597344 5.102156 47 H 2.685131 4.464773 4.392191 9.447942 5.588128 48 H 3.436934 5.698768 5.407200 10.257738 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784301 2.421970 1.397431 0.000000 25 C 2.410212 2.784523 2.405873 1.384467 0.000000 26 C 8.031832 9.070835 9.025840 7.925228 6.718582 27 C 8.702360 9.609277 9.365985 8.151932 7.069592 28 C 10.082462 10.990689 10.724894 9.489888 8.430605 29 C 10.839069 11.846251 11.706693 10.527065 9.387252 30 C 10.316608 11.422697 11.445188 10.360501 9.133004 31 C 8.963092 10.091956 10.173927 9.140497 7.882357 32 H 7.932070 8.370615 8.093722 7.335729 6.839966 33 H 9.088272 10.046429 10.107043 9.216791 8.168281 34 H 5.105099 5.995795 5.839291 4.726790 3.539102 35 H 6.797054 8.065460 8.393849 7.543031 6.170827 36 H 2.929231 4.246296 5.260328 5.271282 4.275233 37 H 1.083874 2.131763 3.383446 3.867968 3.396994 38 H 2.144861 1.083639 2.155137 3.403525 3.868139 39 H 3.868060 3.403676 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056434 8.681533 7.414572 6.433131 42 H 11.915782 12.912225 12.744282 11.544225 10.425866 43 H 11.040892 12.199063 12.305126 11.267113 10.007126 44 H 7.076819 8.229036 8.539986 7.771983 6.543485 45 H 5.409938 6.503120 6.797990 6.086276 4.904950 46 H 6.455274 7.444973 7.325294 6.172258 4.940601 47 H 6.782577 7.941456 8.097238 7.135662 5.821613 48 H 7.837330 8.942403 8.944921 7.837988 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392555 0.000000 28 C 2.402417 1.383633 0.000000 29 C 2.823026 2.427175 1.382908 0.000000 30 C 2.441791 2.784341 2.377386 1.389073 0.000000 31 C 1.392725 2.374710 2.713570 2.389449 1.382164 32 H 5.626295 5.613450 6.430365 7.190226 7.201208 33 H 3.165524 3.688712 4.093364 4.082891 3.605986 34 H 3.200429 3.617312 4.999652 5.880578 5.636117 35 H 2.762661 4.037389 4.989134 5.046234 4.094199 36 H 7.308982 8.318910 9.601046 10.029744 9.215673 37 H 8.331545 9.142550 10.508419 11.151110 10.504492 38 H 10.046128 10.630321 12.013483 12.839013 12.368975 39 H 8.149190 8.191939 9.477362 10.607109 10.581926 40 H 5.904985 6.139354 7.478310 8.484645 8.322837 41 H 2.145764 1.081264 2.143862 3.400161 3.865476 42 H 3.905878 3.401549 2.144074 1.083107 2.163082 43 H 3.407291 3.867056 3.375433 2.163429 1.083322 44 H 2.739911 3.987988 4.920361 4.975480 4.040178 45 H 3.461002 4.488556 5.708033 6.129184 5.423436 46 H 3.319643 3.649071 4.727854 5.433589 5.217396 47 H 4.007876 4.724284 5.633888 5.957080 5.405071 48 H 2.671970 3.194759 3.927379 4.236571 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466812 0.000000 33 H 3.108900 4.161387 0.000000 34 H 4.434593 5.023640 4.981185 0.000000 35 H 2.827898 7.126647 4.780181 3.483846 0.000000 36 H 7.860897 8.795498 8.574416 5.230527 5.211481 37 H 9.129067 8.393177 9.261705 5.632885 6.806463 38 H 11.022809 9.123309 10.880967 7.018001 8.931554 39 H 9.437731 7.382267 9.493465 5.012830 8.081808 40 H 7.130757 6.479382 7.590671 2.756808 5.632934 41 H 3.363415 5.279262 4.251893 3.182755 4.521278 42 H 3.383812 7.968588 4.847238 6.933356 6.052410 43 H 2.132496 7.986995 4.103260 6.554114 4.562697 44 H 2.800014 5.158788 2.677961 3.644753 2.561286 45 H 4.098948 4.602363 3.784047 2.559314 3.028781 46 H 4.242231 7.415038 6.258987 2.653764 3.060115 47 H 4.428845 8.596118 6.840304 3.881946 2.514163 48 H 3.069515 7.887959 5.750323 3.754760 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708589 2.455973 0.000000 39 H 6.282696 4.951700 4.298196 0.000000 40 H 4.744376 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815226 10.099839 7.351950 5.456932 42 H 11.091012 12.233366 13.910176 11.583262 9.503002 43 H 9.723165 11.144962 13.113470 11.541370 9.239336 44 H 6.056257 7.087378 9.032877 8.286861 6.107812 45 H 4.864557 5.513158 7.318953 6.656149 4.598757 46 H 5.799039 6.885472 8.468945 6.399520 4.061834 47 H 5.351749 6.963007 8.869576 7.555346 5.164372 48 H 6.691938 8.110866 9.929630 8.105632 5.719856 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524217 0.000000 44 H 4.478758 5.974587 4.513873 0.000000 45 H 4.571390 7.186944 6.069495 1.770133 0.000000 46 H 3.490854 6.387309 6.050759 4.763292 4.411544 47 H 4.893552 6.870191 5.983267 4.909126 4.829102 48 H 3.557944 5.131634 4.544978 4.417823 4.745002 46 47 48 46 H 0.000000 47 H 1.773201 0.000000 48 H 1.772479 1.768146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299108 0.0724514 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525051624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000015 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3067 1516. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 0.000000761 -0.000000131 2 9 -0.000000282 0.000001337 0.000000667 3 9 -0.000001084 0.000000585 0.000000497 4 8 -0.000000709 0.000000892 -0.000000963 5 7 0.000001730 -0.000001893 0.000000955 6 7 -0.000000406 -0.000000243 -0.000000375 7 7 0.000000836 -0.000000398 0.000001169 8 7 0.000000707 -0.000000394 0.000000344 9 7 -0.000000059 -0.000002450 -0.000000663 10 6 0.000001566 -0.000000415 -0.000000159 11 6 0.000001236 0.000000890 -0.000000055 12 6 0.000000237 0.000001898 0.000000925 13 6 0.000000708 -0.000001347 0.000000457 14 6 -0.000000713 0.000000463 -0.000000279 15 6 -0.000000510 0.000000170 -0.000000512 16 6 -0.000001196 0.000001528 0.000000191 17 6 0.000000404 0.000000045 0.000000201 18 6 -0.000000386 0.000000146 -0.000000396 19 6 -0.000001068 -0.000001226 -0.000001677 20 6 -0.000000093 -0.000000611 -0.000000565 21 6 0.000000016 -0.000000644 0.000000221 22 6 -0.000000537 -0.000000964 -0.000000233 23 6 0.000000011 -0.000001552 -0.000000915 24 6 -0.000000020 -0.000001458 -0.000000544 25 6 -0.000000815 -0.000000679 -0.000000583 26 6 0.000000435 0.000000485 0.000000223 27 6 -0.000001042 0.000000686 0.000000682 28 6 0.000001117 0.000000453 -0.000001198 29 6 -0.000000295 0.000000715 0.000001049 30 6 -0.000000379 0.000001346 0.000000671 31 6 0.000000982 0.000000800 -0.000000089 32 1 0.000000920 -0.000001357 0.000000230 33 1 0.000000791 -0.000000148 0.000000697 34 1 -0.000000216 -0.000000084 0.000000129 35 1 0.000000156 0.000000602 0.000000686 36 1 -0.000000187 0.000000229 -0.000000041 37 1 0.000000056 -0.000000485 -0.000000274 38 1 -0.000000052 -0.000001249 -0.000000627 39 1 -0.000000726 -0.000001308 -0.000000967 40 1 -0.000000519 -0.000000631 -0.000000578 41 1 -0.000000137 -0.000000115 -0.000000025 42 1 0.000000028 0.000001114 0.000000250 43 1 0.000000420 0.000001415 0.000000636 44 1 0.000000860 0.000000235 0.000000947 45 1 0.000000476 -0.000000037 0.000000177 46 1 -0.000000866 0.000000594 -0.000000260 47 1 -0.000000737 0.000001172 -0.000000084 48 1 -0.000000722 0.000001127 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001156 RMS 0.000000251 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.17D-10 DEPred=-3.93D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.17D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00291 0.00355 0.00380 0.00821 Eigenvalues --- 0.00963 0.01108 0.01315 0.01487 0.01637 Eigenvalues --- 0.01813 0.01887 0.02052 0.02116 0.02125 Eigenvalues --- 0.02175 0.02184 0.02212 0.02213 0.02223 Eigenvalues --- 0.02237 0.02237 0.02244 0.02257 0.02264 Eigenvalues --- 0.02275 0.02296 0.02298 0.02311 0.02336 Eigenvalues --- 0.02454 0.02504 0.02534 0.03171 0.04368 Eigenvalues --- 0.04600 0.04919 0.05153 0.05398 0.05541 Eigenvalues --- 0.05612 0.05970 0.06574 0.06739 0.06925 Eigenvalues --- 0.07396 0.08364 0.08563 0.09562 0.12589 Eigenvalues --- 0.15368 0.15650 0.15963 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16012 Eigenvalues --- 0.16041 0.16056 0.16207 0.16933 0.17288 Eigenvalues --- 0.18728 0.19341 0.20843 0.21989 0.22072 Eigenvalues --- 0.22297 0.22984 0.23207 0.23389 0.23670 Eigenvalues --- 0.23896 0.24124 0.24564 0.24840 0.24991 Eigenvalues --- 0.25000 0.25153 0.25558 0.25842 0.26016 Eigenvalues --- 0.27406 0.29057 0.29651 0.29936 0.30209 Eigenvalues --- 0.31319 0.32872 0.33964 0.34554 0.34702 Eigenvalues --- 0.34722 0.34822 0.34952 0.35069 0.35472 Eigenvalues --- 0.35532 0.35568 0.35578 0.35598 0.35640 Eigenvalues --- 0.35764 0.35930 0.36049 0.36184 0.36361 Eigenvalues --- 0.38102 0.40415 0.40661 0.42267 0.42781 Eigenvalues --- 0.43294 0.43636 0.45996 0.46113 0.46780 Eigenvalues --- 0.46992 0.47190 0.47256 0.47445 0.47647 Eigenvalues --- 0.48218 0.48587 0.49751 0.51156 0.52498 Eigenvalues --- 0.52710 0.53261 0.54014 0.55880 0.60132 Eigenvalues --- 0.65030 0.66630 1.30530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.31831750D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05129020D-03 Quartic linear search produced a step of 0.01239. 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 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55586 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 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-0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.950258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.926509 6.673707 2 9 0 -1.989193 10.819233 2.821671 3 9 0 2.367843 9.375966 -0.054665 4 8 0 1.084469 8.418395 4.470098 5 7 0 1.125806 11.197587 5.089211 6 7 0 2.143352 10.918578 5.935385 7 7 0 2.701961 12.623275 4.566678 8 7 0 -0.492367 7.381506 6.489992 9 7 0 3.769319 4.254588 11.990025 10 6 0 3.060286 11.796771 5.583388 11 6 0 1.480043 12.213211 4.284111 12 6 0 -0.101822 10.427964 5.115951 13 6 0 -0.055069 9.191361 4.179766 14 6 0 -1.351198 8.339292 4.373921 15 6 0 -1.368984 7.117960 3.444017 16 6 0 -1.478372 7.879603 5.803388 17 6 0 -2.193848 7.228723 8.034206 18 6 0 -0.874546 7.012733 7.765509 19 6 0 2.985386 4.722404 11.278559 20 6 0 0.121004 6.429779 8.682265 21 6 0 -0.114472 6.371307 10.060181 22 6 0 0.818212 5.809972 10.914140 23 6 0 2.013875 5.301766 10.397212 24 6 0 2.264390 5.361792 9.023731 25 6 0 1.322454 5.922305 8.177957 26 6 0 0.069894 9.649341 2.730050 27 6 0 1.179071 9.294865 1.966323 28 6 0 1.283563 9.734259 0.658479 29 6 0 0.320795 10.524740 0.057935 30 6 0 -0.791014 10.885618 0.808383 31 6 0 -0.892830 10.445712 2.114712 32 1 0 4.018884 11.848177 6.080520 33 1 0 0.824884 12.618524 3.526683 34 1 0 0.912625 7.973325 5.323024 35 1 0 -2.207686 8.974822 4.140713 36 1 0 -2.744110 7.002958 8.934827 37 1 0 -1.027552 6.782083 10.475309 38 1 0 0.628875 5.770751 11.980389 39 1 0 3.191649 4.967586 8.624556 40 1 0 1.511207 5.963476 7.112507 41 1 0 1.954063 8.677409 2.399066 42 1 0 0.441182 10.847231 -0.969015 43 1 0 -1.579465 11.502575 0.394504 44 1 0 -0.929783 11.081030 4.841468 45 1 0 -0.239947 10.104702 6.146947 46 1 0 -0.486881 6.499183 3.616934 47 1 0 -2.259988 6.514156 3.627482 48 1 0 -1.377266 7.427905 2.397765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917712 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647793 4.234233 4.799736 0.000000 5 N 5.481997 3.871448 5.596464 2.847616 0.000000 6 N 5.977161 5.175230 6.189567 3.085322 1.352500 7 N 7.665626 5.320389 5.658044 4.506287 2.188582 8 N 2.551362 5.245478 7.415606 2.764331 4.375289 9 N 9.342020 12.661505 13.163099 9.005276 10.139754 10 C 7.254609 5.837799 6.174740 4.068992 2.084573 11 C 6.630284 4.014661 5.259575 3.819909 1.343563 12 C 4.117843 2.996495 5.825908 2.421318 1.449174 13 C 4.045178 2.869708 4.882108 1.407237 2.499300 14 C 2.847119 2.994433 5.875230 2.438848 3.849291 15 C 3.697807 3.804129 5.594929 2.960305 5.057074 16 C 1.734566 4.218174 7.165839 2.938726 4.277944 17 C 1.718386 6.332785 9.531501 4.986537 5.953569 18 C 2.540037 6.338250 8.789372 4.083302 5.355090 19 C 8.187407 11.551481 12.266987 7.976777 9.148446 20 C 3.984808 7.620157 9.490112 4.756596 6.054061 21 C 4.699680 8.700267 10.839740 6.072648 7.038594 22 C 6.072287 9.922815 11.637540 6.957042 7.940454 23 C 6.758193 10.190967 11.223463 6.760758 7.982747 24 C 6.291555 9.292049 9.926810 5.609867 7.129749 25 C 4.977351 7.977262 8.988697 4.476084 6.116177 26 C 5.273576 2.369995 3.620765 2.360584 3.012915 27 C 6.427566 3.618455 2.346091 2.654438 3.657269 28 C 7.590281 4.070319 1.346332 4.037274 4.668791 29 C 7.835923 3.614001 2.350056 4.948441 5.139504 30 C 6.923981 2.343793 3.605867 4.797163 4.700746 31 C 5.610616 1.356952 4.059869 3.683418 3.672581 32 H 8.042920 6.912004 6.817496 4.792458 3.126637 33 H 6.810371 3.413725 5.071584 4.312598 2.133333 34 H 4.118733 4.772473 5.744962 0.977292 3.239750 35 H 2.847542 2.278039 6.220737 3.355054 4.117342 36 H 2.453638 7.246000 10.610098 6.049403 6.881854 37 H 4.423389 8.706406 11.363858 6.572724 7.289971 38 H 6.768910 10.780703 12.683221 7.976343 8.785546 39 H 7.115219 9.734288 9.769408 5.797225 7.455152 40 H 4.919305 7.364948 7.984189 3.631950 5.624783 41 H 6.569798 4.507247 2.584567 2.261074 3.778120 42 H 8.867527 4.502977 2.590884 5.991412 6.106846 43 H 7.360211 2.554598 4.506157 5.763608 5.426950 44 H 4.183724 2.295749 6.144403 3.359278 2.073743 45 H 3.538257 3.824640 6.766950 2.722045 2.044135 46 H 4.193697 4.642436 5.468635 2.623052 5.181058 47 H 3.433636 4.388205 6.570006 3.939736 5.961105 48 H 4.592910 3.472067 4.882130 3.366864 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445839 6.432652 0.000000 9 N 9.149382 11.237448 7.628233 0.000000 10 C 1.317533 1.358382 5.739150 9.921303 0.000000 11 C 2.200627 1.319500 5.665836 11.312010 2.087752 12 C 2.439873 3.603094 3.364732 10.017444 3.477219 13 C 3.301292 4.419157 2.967145 9.999890 4.296947 14 C 4.615492 5.900658 2.476429 10.045373 5.733948 15 C 5.743528 6.938404 3.180548 10.374744 6.788713 16 C 4.729659 6.442597 1.300666 8.885576 5.999335 17 C 6.068887 8.068078 2.302819 7.749408 7.381023 18 C 5.264284 7.382554 1.381664 6.857067 6.567464 19 C 8.225029 10.370797 6.488140 1.157405 9.082250 20 C 5.637779 7.871390 2.467400 5.383580 6.859083 21 C 6.541360 8.786237 3.729552 4.825829 7.717281 22 C 7.255471 9.500520 4.874465 3.505108 8.323796 23 C 7.174485 9.384726 5.086544 2.591374 8.151869 24 C 6.358490 8.531466 4.254266 3.505654 7.340188 25 C 5.537667 7.736108 2.876120 4.827037 6.652910 26 C 4.022980 4.375530 4.426780 11.337382 4.657836 27 C 4.395422 4.489917 5.188279 11.514702 4.783478 28 C 5.476092 5.062834 6.534212 12.830031 5.627205 29 C 6.166136 5.513852 7.205034 13.913370 6.297102 30 C 5.907430 5.417112 6.681966 13.776657 6.201885 31 C 4.903014 4.865844 5.356567 12.553384 5.429935 32 H 2.098294 2.150995 6.361619 9.625337 1.081061 33 H 3.229554 2.145933 6.159766 12.257784 3.146797 34 H 3.250260 5.039426 1.919914 8.150988 4.393060 35 H 5.092206 6.131663 3.316639 10.936951 6.147864 36 H 6.943775 8.962609 3.345274 7.701462 8.240376 37 H 6.912028 9.107179 4.065523 5.629614 8.111005 38 H 8.083058 10.306205 5.830623 3.487295 9.118459 39 H 6.613991 8.678464 4.894420 3.488330 7.476880 40 H 5.132082 7.228559 2.532320 5.639994 6.226170 41 H 4.190969 4.563743 4.939642 10.716482 4.592827 42 H 7.111485 6.237736 8.277655 14.915635 7.120064 43 H 6.700879 6.082237 7.437740 14.683286 6.966947 44 H 3.266068 3.955198 4.073751 10.944575 4.121090 45 H 2.527305 4.182736 2.756301 9.189102 3.751298 46 H 5.641311 6.969593 3.005493 9.657230 6.671864 47 H 6.641893 7.926182 3.474298 10.554161 7.748348 48 H 6.090509 6.952420 4.187066 11.338815 6.994787 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799088 2.544425 1.563224 0.000000 15 C 5.897822 3.918825 2.562556 1.535152 0.000000 16 C 5.462653 2.976844 2.526390 1.506938 2.481673 17 C 7.239186 4.809151 4.825250 3.916773 4.665031 18 C 6.686494 4.391021 4.274987 3.672849 4.350958 19 C 10.358598 8.947737 8.922377 8.919745 9.277892 20 C 7.391808 5.362250 5.284868 4.937149 5.489344 21 C 8.368591 6.395470 6.521926 6.142964 6.775317 22 C 9.241038 7.469358 7.586053 7.340180 7.892870 23 C 9.242459 7.658054 7.620112 7.538588 7.942872 24 C 8.367863 6.821715 6.596171 6.599902 6.886127 25 C 7.400161 5.630756 5.345075 5.240318 5.575269 26 C 3.313165 2.515604 1.525463 2.537330 2.998001 27 C 3.738913 3.583958 2.536365 3.621038 3.662661 28 C 4.396478 4.719065 3.806066 4.763655 4.651908 29 C 4.696312 5.076563 4.348409 5.118543 5.091862 30 C 4.359001 4.386294 3.844261 4.417085 4.634205 31 C 3.668906 3.103779 2.557282 3.122681 3.614929 32 H 3.131461 4.464035 5.221937 6.637961 7.639059 33 H 1.080374 2.860614 3.598095 4.874934 5.922508 34 H 4.402038 2.664063 1.930565 2.481858 3.077021 35 H 4.909895 2.738134 2.163833 1.091722 2.153310 36 H 8.162068 5.770283 5.884781 4.952560 5.661554 37 H 8.609072 6.547682 6.810595 6.305282 7.047585 38 H 10.072858 8.327308 8.545061 8.269004 8.869953 39 H 8.617897 7.278255 6.938127 7.076281 7.229210 40 H 6.860029 5.149733 4.633944 4.619277 4.804806 41 H 4.034847 3.830479 2.733432 3.865117 3.816602 42 H 5.526343 6.123516 5.431217 6.168416 6.054669 43 H 4.999463 5.062636 4.689744 5.088637 5.344968 44 H 2.720247 1.089659 2.184908 2.813062 4.225126 45 H 3.297626 1.089279 2.176734 2.737731 4.183442 46 H 6.079806 4.222635 2.784073 2.169349 1.091280 47 H 6.848228 4.710744 3.511995 2.171219 1.091845 48 H 5.884018 4.244484 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605446 5.699667 0.000000 20 C 3.598322 2.533146 1.473565 4.226176 0.000000 21 C 4.717570 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771728 2.451989 2.418993 23 C 6.320146 5.196334 4.265705 1.433969 2.792207 24 C 5.542405 4.933607 3.763196 2.452122 2.418946 25 C 4.161037 3.753901 2.487158 3.717369 1.398335 26 C 3.869691 6.254438 5.761902 10.288431 6.767352 27 C 4.877299 7.243255 6.561709 10.530333 7.377811 28 C 6.126837 8.530619 7.910374 11.865960 8.755128 29 C 6.576016 8.989330 8.553931 12.910056 9.549224 30 C 5.870149 8.219084 7.962902 12.722852 9.093089 31 C 4.531458 6.861638 6.611898 11.479238 7.764556 32 H 6.785735 7.984628 7.082821 8.880561 7.163908 33 H 5.739839 7.647252 7.230533 11.274221 8.085545 34 H 2.440574 4.189882 3.175287 7.094591 3.780700 35 H 2.120352 4.267124 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205146 6.597055 2.932780 37 H 4.820232 2.742028 2.723899 4.581610 2.158311 38 H 6.858796 5.066143 4.644136 2.672964 3.401452 39 H 6.184492 5.870676 4.631903 2.673274 3.401500 40 H 3.784564 4.022165 2.686851 4.590147 2.148079 41 H 4.899747 7.145535 6.290539 9.775024 6.920299 42 H 7.639172 10.054600 9.629456 13.928014 10.619021 43 H 6.510927 8.775439 8.659521 13.611438 9.864675 44 H 3.387532 5.160592 5.010400 9.858845 6.122908 45 H 2.569590 3.956100 3.547214 8.105883 4.479194 46 H 2.769331 4.791477 4.198177 8.597330 5.102148 47 H 2.685132 4.464773 4.392186 9.447926 5.588118 48 H 3.436935 5.698767 5.407196 10.257728 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384467 0.000000 26 C 8.031832 9.070836 9.025843 7.925232 6.718586 27 C 8.702355 9.609273 9.365982 8.151931 7.069591 28 C 10.082458 10.990685 10.724890 9.489885 8.430603 29 C 10.839068 11.846250 11.706691 10.527064 9.387251 30 C 10.316611 11.422701 11.445192 10.360505 9.133008 31 C 8.963097 10.091961 10.173933 9.140504 7.882363 32 H 7.932114 8.370669 8.093787 7.335797 6.840025 33 H 9.088273 10.046439 10.107067 9.216825 8.168310 34 H 5.105100 5.995797 5.839295 4.726796 3.539109 35 H 6.797054 8.065460 8.393849 7.543031 6.170826 36 H 2.929232 4.246296 5.260327 5.271281 4.275232 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263754 9.056425 8.681525 7.414567 6.433126 42 H 11.915781 12.912223 12.744280 11.544224 10.425865 43 H 11.040898 12.199070 12.305132 11.267119 10.007132 44 H 7.076807 8.229027 8.539983 7.771985 6.543484 45 H 5.409934 6.503117 6.797989 6.086278 4.904951 46 H 6.455267 7.444963 7.325282 6.172244 4.940588 47 H 6.782571 7.941446 8.097224 7.135646 5.821598 48 H 7.837325 8.942397 8.944912 7.837978 6.554841 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626282 5.613426 6.430331 7.190192 7.201184 33 H 3.165547 3.688751 4.093406 4.082922 3.606002 34 H 3.200428 3.617306 4.999646 5.880573 5.636117 35 H 2.762664 4.037391 4.989140 5.046240 4.094205 36 H 7.308982 8.318908 9.601046 10.029745 9.215677 37 H 8.331542 9.142543 10.508413 11.151107 10.504494 38 H 10.046128 10.630315 12.013478 12.839012 12.368979 39 H 8.149196 8.191940 9.477360 10.607109 10.581931 40 H 5.904991 6.139355 7.478310 8.484645 8.322841 41 H 2.145763 1.081264 2.143863 3.400161 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867056 3.375433 2.163429 1.083322 44 H 2.739922 3.987996 4.920375 4.975498 4.040199 45 H 3.461003 4.488548 5.708029 6.129186 5.423446 46 H 3.319647 3.649076 4.727859 5.433593 5.217400 47 H 4.007882 4.724290 5.633897 5.957087 5.405079 48 H 2.671977 3.194768 3.927390 4.236579 3.850403 31 32 33 34 35 31 C 0.000000 32 H 6.466797 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434595 5.023656 4.981206 0.000000 35 H 2.827904 7.126653 4.780176 3.483848 0.000000 36 H 7.860900 8.795527 8.574399 5.230529 5.211480 37 H 9.129070 8.393211 9.261693 5.632884 6.806462 38 H 11.022814 9.123361 10.880972 7.018002 8.931555 39 H 9.437739 7.382342 9.493511 5.012837 8.081808 40 H 7.130764 6.479440 7.590708 2.756818 5.632933 41 H 3.363415 5.279238 4.251936 3.182744 4.521277 42 H 3.383811 7.968550 4.847269 6.933351 6.052416 43 H 2.132496 7.986972 4.103265 6.554115 4.562705 44 H 2.800034 5.158785 2.677948 3.644749 2.561290 45 H 4.098959 4.602365 3.784039 2.559304 3.028795 46 H 4.242235 7.415046 6.259011 2.653762 3.060115 47 H 4.428852 8.596127 6.840315 3.881946 2.514163 48 H 3.069521 7.887960 5.750343 3.754760 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708589 2.455973 0.000000 39 H 6.282694 4.951701 4.298197 0.000000 40 H 4.744375 4.292301 4.950952 2.470217 0.000000 41 H 8.221483 8.815214 10.099828 7.351947 5.456930 42 H 11.091014 12.233363 13.910174 11.583260 9.503001 43 H 9.723171 11.144967 13.113477 11.541376 9.239342 44 H 6.056240 7.087360 9.032866 8.286867 6.107816 45 H 4.864557 5.513151 7.318950 6.656152 4.598761 46 H 5.799039 6.885467 8.468937 6.399504 4.061819 47 H 5.351748 6.963003 8.869567 7.555328 5.164355 48 H 6.691936 8.110863 9.929624 8.105620 5.719845 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524217 0.000000 44 H 4.478760 5.974606 4.513898 0.000000 45 H 4.571374 7.186947 6.069510 1.770132 0.000000 46 H 3.490857 6.387312 6.050763 4.763294 4.411542 47 H 4.893557 6.870200 5.983275 4.909128 4.829108 48 H 3.557951 5.131642 4.544983 4.417832 4.745008 46 47 48 46 H 0.000000 47 H 1.773201 0.000000 48 H 1.772480 1.768146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299106 0.0724512 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514817535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000070 0.000000778 0.000000113 2 9 0.000000544 0.000001070 0.000000864 3 9 -0.000000476 0.000000400 0.000000023 4 8 -0.000000196 -0.000000219 -0.000000101 5 7 0.000001399 -0.000000470 0.000000177 6 7 -0.000000021 -0.000000027 0.000000322 7 7 0.000001299 -0.000000739 0.000000311 8 7 0.000000090 0.000000093 0.000000514 9 7 -0.000000447 -0.000002061 -0.000001088 10 6 0.000001200 -0.000000833 0.000000298 11 6 0.000000702 0.000000196 0.000000753 12 6 0.000000244 0.000000331 0.000000485 13 6 0.000000189 0.000000066 -0.000000000 14 6 -0.000000340 0.000000617 -0.000000037 15 6 -0.000000395 0.000000820 -0.000000095 16 6 -0.000000290 0.000000547 -0.000000055 17 6 0.000000083 -0.000000050 -0.000000037 18 6 -0.000000246 0.000000026 -0.000000300 19 6 -0.000000255 -0.000001898 -0.000000809 20 6 -0.000000119 -0.000000587 -0.000000329 21 6 -0.000000126 -0.000000656 -0.000000365 22 6 -0.000000214 -0.000001107 -0.000000404 23 6 -0.000000451 -0.000001255 -0.000000955 24 6 -0.000000226 -0.000001261 -0.000000692 25 6 -0.000000796 -0.000000650 -0.000000572 26 6 -0.000000325 0.000000555 0.000000333 27 6 -0.000000203 0.000000448 0.000000090 28 6 0.000000102 0.000000563 -0.000000138 29 6 -0.000000104 0.000000902 0.000000442 30 6 0.000000103 0.000001191 0.000000597 31 6 0.000000071 0.000000862 0.000000527 32 1 0.000001010 -0.000001112 0.000000224 33 1 0.000000899 0.000000069 0.000000607 34 1 -0.000000221 -0.000000029 -0.000000144 35 1 -0.000000053 0.000001016 0.000000318 36 1 -0.000000025 0.000000261 -0.000000020 37 1 0.000000068 -0.000000526 -0.000000233 38 1 -0.000000008 -0.000001267 -0.000000515 39 1 -0.000000664 -0.000001305 -0.000000904 40 1 -0.000000554 -0.000000590 -0.000000559 41 1 -0.000000265 0.000000027 -0.000000226 42 1 -0.000000069 0.000001116 0.000000371 43 1 0.000000373 0.000001418 0.000000703 44 1 0.000000604 0.000000558 0.000000476 45 1 0.000000523 -0.000000014 0.000000307 46 1 -0.000000825 0.000000526 -0.000000278 47 1 -0.000000844 0.000001066 -0.000000049 48 1 -0.000000675 0.000001135 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000157 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= 1.14D-11 DEPred=-4.95D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 8.36D-05 DXMaxT set to 5.07D-02 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00315 0.00338 0.00368 0.00822 Eigenvalues --- 0.00958 0.01128 0.01300 0.01462 0.01642 Eigenvalues --- 0.01814 0.01885 0.02043 0.02122 0.02126 Eigenvalues --- 0.02176 0.02184 0.02213 0.02214 0.02225 Eigenvalues --- 0.02235 0.02238 0.02244 0.02260 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02325 0.02385 Eigenvalues --- 0.02461 0.02493 0.02538 0.03180 0.04360 Eigenvalues --- 0.04619 0.04954 0.05148 0.05444 0.05551 Eigenvalues --- 0.05619 0.05968 0.06387 0.06735 0.06967 Eigenvalues --- 0.07248 0.08328 0.08553 0.09556 0.12769 Eigenvalues --- 0.15474 0.15591 0.15888 0.15965 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16043 0.16047 0.16195 0.16958 0.17313 Eigenvalues --- 0.19018 0.19350 0.20672 0.21871 0.22040 Eigenvalues --- 0.22297 0.22971 0.23216 0.23341 0.23670 Eigenvalues --- 0.24080 0.24144 0.24592 0.24862 0.24994 Eigenvalues --- 0.25000 0.25162 0.25591 0.25841 0.25993 Eigenvalues --- 0.27265 0.29077 0.29629 0.30217 0.30395 Eigenvalues --- 0.31360 0.32891 0.33931 0.34575 0.34683 Eigenvalues --- 0.34715 0.34859 0.34963 0.35054 0.35474 Eigenvalues --- 0.35533 0.35569 0.35582 0.35604 0.35638 Eigenvalues --- 0.35779 0.35936 0.36028 0.36199 0.36318 Eigenvalues --- 0.38251 0.40445 0.40790 0.42259 0.42746 Eigenvalues --- 0.43275 0.43581 0.45760 0.46088 0.46753 Eigenvalues --- 0.46993 0.47197 0.47271 0.47467 0.47820 Eigenvalues --- 0.48231 0.48612 0.49992 0.50963 0.52507 Eigenvalues --- 0.52635 0.53209 0.54046 0.55779 0.60019 Eigenvalues --- 0.64752 0.66689 1.30376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.23958639D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05246 0.94754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 -0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93231 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00028 D98 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D99 3.13790 0.00000 -0.00000 0.00000 0.00000 3.13790 D100 0.00428 -0.00000 -0.00000 0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.350965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926490 6.673700 2 9 0 -1.989196 10.819238 2.821672 3 9 0 2.367833 9.375963 -0.054669 4 8 0 1.084464 8.418397 4.470096 5 7 0 1.125811 11.197579 5.089218 6 7 0 2.143339 10.918571 5.935413 7 7 0 2.701990 12.623242 4.566693 8 7 0 -0.492367 7.381512 6.489992 9 7 0 3.769331 4.254616 11.990026 10 6 0 3.060289 11.796748 5.583419 11 6 0 1.480072 12.213189 4.284111 12 6 0 -0.101825 10.427967 5.115948 13 6 0 -0.055074 9.191363 4.179764 14 6 0 -1.351203 8.339294 4.373920 15 6 0 -1.368992 7.117964 3.444012 16 6 0 -1.478375 7.879603 5.803386 17 6 0 -2.193852 7.228704 8.034198 18 6 0 -0.874547 7.012729 7.765505 19 6 0 2.985396 4.722426 11.278560 20 6 0 0.121005 6.429782 8.682262 21 6 0 -0.114472 6.371307 10.060178 22 6 0 0.818214 5.809977 10.914137 23 6 0 2.013882 5.301781 10.397211 24 6 0 2.264399 5.361810 9.023730 25 6 0 1.322460 5.922317 8.177956 26 6 0 0.069888 9.649342 2.730048 27 6 0 1.179064 9.294865 1.966319 28 6 0 1.283555 9.734258 0.658475 29 6 0 0.320789 10.524742 0.057934 30 6 0 -0.791019 10.885622 0.808383 31 6 0 -0.892834 10.445716 2.114711 32 1 0 4.018879 11.848149 6.080566 33 1 0 0.824930 12.618499 3.526667 34 1 0 0.912622 7.973330 5.323023 35 1 0 -2.207691 8.974826 4.140714 36 1 0 -2.744115 7.002930 8.934815 37 1 0 -1.027556 6.782076 10.475304 38 1 0 0.628876 5.770754 11.980386 39 1 0 3.191662 4.967612 8.624557 40 1 0 1.511214 5.963490 7.112506 41 1 0 1.954056 8.677406 2.399061 42 1 0 0.441175 10.847233 -0.969017 43 1 0 -1.579469 11.502581 0.394504 44 1 0 -0.929779 11.081040 4.841458 45 1 0 -0.239961 10.104707 6.146943 46 1 0 -0.486889 6.499186 3.616927 47 1 0 -2.259996 6.514161 3.627478 48 1 0 -1.377275 7.427913 2.397762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917721 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647795 4.234232 4.799736 0.000000 5 N 5.482008 3.871456 5.596471 2.847608 0.000000 6 N 5.977157 5.175238 6.189598 3.085326 1.352499 7 N 7.665638 5.320409 5.658045 4.506267 2.188582 8 N 2.551362 5.245477 7.415603 2.764328 4.375275 9 N 9.342021 12.661501 13.163095 9.005273 10.139728 10 C 7.254609 5.837814 6.174766 4.068984 2.084573 11 C 6.630303 4.014679 5.259561 3.819888 1.343564 12 C 4.117857 2.996492 5.825908 2.421318 1.449174 13 C 4.045183 2.869707 4.882108 1.407237 2.499299 14 C 2.847118 2.994433 5.875229 2.438848 3.849290 15 C 3.697799 3.804127 5.594926 2.960307 5.057074 16 C 1.734566 4.218176 7.165837 2.938725 4.277942 17 C 1.718386 6.332791 9.531499 4.986537 5.953573 18 C 2.540037 6.338252 8.789370 4.083301 5.355082 19 C 8.187407 11.551477 12.266983 7.976774 9.148421 20 C 3.984808 7.620156 9.490110 4.756594 6.054047 21 C 4.699681 8.700267 10.839739 6.072648 7.038583 22 C 6.072287 9.922814 11.637538 6.957041 7.940438 23 C 6.758193 10.190964 11.223460 6.760755 7.982725 24 C 6.291555 9.292045 9.926805 5.609862 7.129724 25 C 4.977351 7.977260 8.988693 4.476079 6.116156 26 C 5.273580 2.369995 3.620765 2.360584 3.012921 27 C 6.427567 3.618455 2.346091 2.654438 3.657274 28 C 7.590282 4.070319 1.346332 4.037274 4.668798 29 C 7.835925 3.614001 2.350056 4.948441 5.139513 30 C 6.923986 2.343793 3.605867 4.797163 4.700756 31 C 5.610621 1.356952 4.059869 3.683418 3.672590 32 H 8.042914 6.912020 6.817534 4.792453 3.126637 33 H 6.810400 3.413746 5.071544 4.312571 2.133333 34 H 4.118734 4.772472 5.744963 0.977292 3.239737 35 H 2.847543 2.278041 6.220738 3.355054 4.117344 36 H 2.453638 7.246008 10.610096 6.049404 6.881862 37 H 4.423389 8.706407 11.363858 6.572724 7.289964 38 H 6.768910 10.780702 12.683220 7.976342 8.785532 39 H 7.115219 9.734284 9.769402 5.797219 7.455123 40 H 4.919305 7.364945 7.984183 3.631944 5.624759 41 H 6.569797 4.507247 2.584567 2.261075 3.778122 42 H 8.867529 4.502978 2.590884 5.991412 6.106855 43 H 7.360218 2.554599 4.506157 5.763608 5.426960 44 H 4.183752 2.295744 6.144395 3.359278 2.073744 45 H 3.538266 3.824631 6.766953 2.722051 2.044134 46 H 4.193688 4.642435 5.468629 2.623055 5.181055 47 H 3.433623 4.388204 6.570001 3.939737 5.961104 48 H 4.592903 3.472064 4.882126 3.366866 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445817 6.432631 0.000000 9 N 9.149343 11.237393 7.628233 0.000000 10 C 1.317533 1.358382 5.739125 9.921246 0.000000 11 C 2.200627 1.319500 5.665821 11.311973 2.087752 12 C 2.439872 3.603095 3.364730 10.017438 3.477219 13 C 3.301298 4.419152 2.967143 9.999887 4.296948 14 C 4.615490 5.900656 2.476430 10.045374 5.733946 15 C 5.743531 6.938399 3.180553 10.374752 6.788711 16 C 4.729648 6.442591 1.300666 8.885576 5.999324 17 C 6.068875 8.068079 2.302819 7.749408 7.381012 18 C 5.264263 7.382538 1.381664 6.857067 6.567440 19 C 8.224991 10.370746 6.488140 1.157405 9.082195 20 C 5.637751 7.871362 2.467400 5.383580 6.859049 21 C 6.541331 8.786213 3.729551 4.825829 7.717247 22 C 7.255438 9.500487 4.874465 3.505108 8.323755 23 C 7.174450 9.384681 5.086544 2.591374 8.151820 24 C 6.358454 8.531416 4.254267 3.505654 7.340137 25 C 5.537635 7.736067 2.876121 4.827037 6.652866 26 C 4.022997 4.375535 4.426778 11.337378 4.657851 27 C 4.395447 4.489916 5.188276 11.514699 4.783496 28 C 5.476121 5.062840 6.534210 12.830028 5.627230 29 C 6.166162 5.513867 7.205032 13.913366 6.297130 30 C 5.907451 5.417133 6.681965 13.776653 6.201910 31 C 4.903030 4.865860 5.356566 12.553380 5.429954 32 H 2.098294 2.150995 6.361590 9.625266 1.081061 33 H 3.229553 2.145934 6.159756 12.257752 3.146797 34 H 3.250250 5.039400 1.919911 8.150985 4.393041 35 H 5.092205 6.131669 3.316638 10.936950 6.147866 36 H 6.943764 8.962615 3.345274 7.701462 8.240368 37 H 6.912002 9.107164 4.065522 5.629614 8.110978 38 H 8.083026 10.306175 5.830622 3.487295 9.118419 39 H 6.613954 8.678405 4.894421 3.488331 7.476823 40 H 5.132051 7.228514 2.532321 5.639995 6.226126 41 H 4.190994 4.563733 4.939640 10.716478 4.592840 42 H 7.111512 6.237754 8.277653 14.915631 7.120095 43 H 6.700898 6.082263 7.437739 14.683282 6.966973 44 H 3.266066 3.955202 4.073758 10.944575 4.121090 45 H 2.527298 4.182737 2.756299 9.189103 3.751295 46 H 5.641315 6.969581 3.005500 9.657240 6.671860 47 H 6.641893 7.926178 3.474304 10.554172 7.748345 48 H 6.090517 6.952418 4.187070 11.338823 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799088 2.544426 1.563224 0.000000 15 C 5.897817 3.918826 2.562556 1.535152 0.000000 16 C 5.462653 2.976848 2.526391 1.506938 2.481673 17 C 7.239196 4.809163 4.825253 3.916772 4.665026 18 C 6.686488 4.391025 4.274988 3.672850 4.350959 19 C 10.358564 8.947732 8.922373 8.919746 9.277900 20 C 7.391792 5.362251 5.284867 4.937149 5.489348 21 C 8.368579 6.395472 6.521926 6.142964 6.775320 22 C 9.241019 7.469358 7.586052 7.340181 7.892874 23 C 9.242430 7.658051 7.620110 7.538588 7.942879 24 C 8.367828 6.821710 6.596168 6.599903 6.886135 25 C 7.400132 5.630752 5.345073 5.240319 5.575276 26 C 3.313162 2.515604 1.525463 2.537330 2.997998 27 C 3.738901 3.583959 2.536365 3.621037 3.662657 28 C 4.396470 4.719065 3.806066 4.763655 4.651905 29 C 4.696314 5.076562 4.348409 5.118542 5.091858 30 C 4.359010 4.386291 3.844261 4.417085 4.634203 31 C 3.668915 3.103777 2.557281 3.122681 3.614927 32 H 3.131461 4.464035 5.221939 6.637958 7.639058 33 H 1.080374 2.860615 3.598083 4.874934 5.922499 34 H 4.402016 2.664062 1.930565 2.481860 3.077027 35 H 4.909904 2.738133 2.163834 1.091722 2.153310 36 H 8.162084 5.770297 5.884785 4.952559 5.661547 37 H 8.609069 6.547687 6.810596 6.305281 7.047586 38 H 10.072843 8.327309 8.545060 8.269005 8.869956 39 H 8.617854 7.278247 6.938123 7.076282 7.229219 40 H 6.859995 5.149728 4.633940 4.619278 4.804815 41 H 4.034828 3.830481 2.733433 3.865116 3.816598 42 H 5.526345 6.123515 5.431217 6.168416 6.054666 43 H 4.999479 5.062633 4.689744 5.088638 5.344966 44 H 2.720253 1.089659 2.184909 2.813069 4.225131 45 H 3.297629 1.089279 2.176735 2.737727 4.183440 46 H 6.079794 4.222637 2.784073 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171219 1.091845 48 H 5.884013 4.244483 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605446 5.699667 0.000000 20 C 3.598322 2.533146 1.473565 4.226176 0.000000 21 C 4.717570 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320146 5.196334 4.265705 1.433969 2.792207 24 C 5.542405 4.933606 3.763196 2.452122 2.418946 25 C 4.161037 3.753900 2.487158 3.717369 1.398335 26 C 3.869691 6.254440 5.761902 10.288428 6.767351 27 C 4.877297 7.243255 6.561708 10.530330 7.377809 28 C 6.126836 8.530619 7.910373 11.865956 8.755127 29 C 6.576015 8.989332 8.553930 12.910052 9.549223 30 C 5.870150 8.219087 7.962903 12.722849 9.093089 31 C 4.531458 6.861643 6.611898 11.479235 7.764555 32 H 6.785720 7.984609 7.082791 8.880493 7.163864 33 H 5.739843 7.647272 7.230534 11.274192 8.085536 34 H 2.440573 4.189883 3.175286 7.094588 3.780699 35 H 2.120352 4.267124 4.331998 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597055 2.932779 37 H 4.820231 2.742029 2.723899 4.581610 2.158310 38 H 6.858796 5.066144 4.644137 2.672964 3.401452 39 H 6.184492 5.870675 4.631903 2.673274 3.401501 40 H 3.784565 4.022164 2.686851 4.590147 2.148079 41 H 4.899745 7.145533 6.290537 9.775020 6.920296 42 H 7.639172 10.054601 9.629456 13.928010 10.619019 43 H 6.510929 8.775444 8.659523 13.611434 9.864676 44 H 3.387545 5.160617 5.010415 9.858846 6.122918 45 H 2.569589 3.956111 3.547220 8.105884 4.479198 46 H 2.769332 4.791472 4.198179 8.597340 5.102153 47 H 2.685133 4.464766 4.392187 9.447936 5.588124 48 H 3.436935 5.698763 5.407197 10.257735 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070834 9.025840 7.925228 6.718583 27 C 8.702355 9.609271 9.365979 8.151927 7.069588 28 C 10.082457 10.990684 10.724887 9.489881 8.430599 29 C 10.839067 11.846248 11.706688 10.527060 9.387248 30 C 10.316611 11.422700 11.445190 10.360502 9.133006 31 C 8.963097 10.091960 10.173931 9.140501 7.882360 32 H 7.932068 8.370615 8.093724 7.335735 6.839972 33 H 9.088270 10.046429 10.107044 9.216794 8.168285 34 H 5.105099 5.995795 5.839292 4.726792 3.539105 35 H 6.797053 8.065459 8.393848 7.543031 6.170826 36 H 2.929234 4.246297 5.260327 5.271280 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263753 9.056423 8.681522 7.414562 6.433122 42 H 11.915780 12.912222 12.744277 11.544220 10.425861 43 H 11.040898 12.199069 12.305130 11.267117 10.007130 44 H 7.076818 8.229035 8.539986 7.771986 6.543487 45 H 5.409938 6.503121 6.797991 6.086279 4.904953 46 H 6.455272 7.444970 7.325291 6.172255 4.940598 47 H 6.782574 7.941452 8.097233 7.135657 5.821608 48 H 7.837328 8.942401 8.944919 7.837986 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626300 5.613451 6.430366 7.190228 7.201215 33 H 3.165530 3.688718 4.093373 4.082901 3.605998 34 H 3.200428 3.617306 4.999647 5.880573 5.636117 35 H 2.762666 4.037391 4.989141 5.046241 4.094207 36 H 7.308985 8.318909 9.601047 10.029747 9.215682 37 H 8.331543 9.142544 10.508413 11.151108 10.504495 38 H 10.046127 10.630315 12.013477 12.839011 12.368978 39 H 8.149191 8.191934 9.477354 10.607103 10.581926 40 H 5.904987 6.139350 7.478305 8.484641 8.322838 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867056 3.375433 2.163429 1.083322 44 H 2.739917 3.987990 4.920367 4.975489 4.040190 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319644 3.649071 4.727854 5.433588 5.217397 47 H 4.007880 4.724287 5.633893 5.957084 5.405077 48 H 2.671974 3.194765 3.927387 4.236575 3.850399 31 32 33 34 35 31 C 0.000000 32 H 6.466819 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434595 5.023637 4.981182 0.000000 35 H 2.827906 7.126654 4.780188 3.483848 0.000000 36 H 7.860906 8.795509 8.574425 5.230530 5.211481 37 H 9.129070 8.393172 9.261701 5.632883 6.806460 38 H 11.022813 9.123307 10.880966 7.018000 8.931553 39 H 9.437734 7.382274 9.493470 5.012832 8.081808 40 H 7.130761 6.479390 7.590676 2.756813 5.632934 41 H 3.363415 5.279260 4.251897 3.182744 4.521277 42 H 3.383811 7.968590 4.847249 6.933351 6.052417 43 H 2.132497 7.987003 4.103273 6.554115 4.562707 44 H 2.800026 5.158785 2.677957 3.644750 2.561297 45 H 4.098954 4.602360 3.784044 2.559308 3.028786 46 H 4.242233 7.415043 6.258993 2.653770 3.060115 47 H 4.428850 8.596123 6.840311 3.881952 2.514163 48 H 3.069517 7.887967 5.750332 3.754766 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708591 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744373 4.292301 4.950952 2.470217 0.000000 41 H 8.221482 8.815213 10.099827 7.351941 5.456923 42 H 11.091016 12.233363 13.910173 11.583255 9.502997 43 H 9.723177 11.144968 13.113477 11.541372 9.239340 44 H 6.056268 7.087375 9.032875 8.286864 6.107817 45 H 4.864570 5.513157 7.318954 6.656152 4.598761 46 H 5.799032 6.885469 8.468943 6.399516 4.061830 47 H 5.351738 6.963003 8.869572 7.555341 5.164367 48 H 6.691930 8.110863 9.929628 8.105630 5.719853 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524217 0.000000 44 H 4.478756 5.974596 4.513888 0.000000 45 H 4.571380 7.186945 6.069504 1.770132 0.000000 46 H 3.490852 6.387308 6.050760 4.763298 4.411545 47 H 4.893553 6.870197 5.983274 4.909135 4.829105 48 H 3.557949 5.131639 4.544980 4.417832 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299104 0.0724514 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517698722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000009 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3043 2478. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000065 0.000000756 0.000000115 2 9 0.000000483 0.000001065 0.000000794 3 9 -0.000000382 0.000000398 -0.000000040 4 8 -0.000000146 -0.000000210 -0.000000099 5 7 0.000001233 -0.000000182 0.000000237 6 7 0.000000561 -0.000000691 0.000000040 7 7 0.000001058 -0.000000666 0.000000361 8 7 -0.000000149 0.000000146 0.000000237 9 7 -0.000000532 -0.000002077 -0.000001159 10 6 0.000000903 -0.000000630 0.000000449 11 6 0.000000807 0.000000224 0.000000719 12 6 0.000000152 0.000000104 0.000000459 13 6 0.000000101 0.000000208 0.000000002 14 6 -0.000000160 0.000000702 0.000000164 15 6 -0.000000486 0.000000885 -0.000000028 16 6 -0.000000244 0.000000372 -0.000000094 17 6 -0.000000041 0.000000091 0.000000033 18 6 -0.000000190 -0.000000075 -0.000000189 19 6 -0.000000265 -0.000001852 -0.000000806 20 6 -0.000000096 -0.000000546 -0.000000335 21 6 -0.000000100 -0.000000684 -0.000000327 22 6 -0.000000123 -0.000001102 -0.000000516 23 6 -0.000000450 -0.000001280 -0.000000916 24 6 -0.000000368 -0.000001248 -0.000000627 25 6 -0.000000651 -0.000000674 -0.000000569 26 6 -0.000000227 0.000000577 0.000000308 27 6 -0.000000126 0.000000414 0.000000051 28 6 -0.000000113 0.000000596 0.000000009 29 6 -0.000000020 0.000000922 0.000000352 30 6 0.000000122 0.000001139 0.000000648 31 6 0.000000105 0.000000907 0.000000457 32 1 0.000001013 -0.000001116 0.000000193 33 1 0.000000914 0.000000113 0.000000673 34 1 -0.000000238 -0.000000050 -0.000000147 35 1 -0.000000041 0.000001057 0.000000294 36 1 -0.000000030 0.000000283 0.000000041 37 1 0.000000069 -0.000000491 -0.000000199 38 1 -0.000000014 -0.000001243 -0.000000509 39 1 -0.000000673 -0.000001347 -0.000000921 40 1 -0.000000554 -0.000000627 -0.000000568 41 1 -0.000000283 0.000000077 -0.000000218 42 1 -0.000000081 0.000001110 0.000000394 43 1 0.000000333 0.000001410 0.000000706 44 1 0.000000608 0.000000539 0.000000485 45 1 0.000000548 0.000000040 0.000000361 46 1 -0.000000803 0.000000533 -0.000000275 47 1 -0.000000826 0.000001040 -0.000000058 48 1 -0.000000664 0.000001084 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000082 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 DE= -5.00D-11 DEPred=-5.35D-11 R= 9.35D-01 Trust test= 9.35D-01 RLast= 6.25D-05 DXMaxT set to 5.07D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00282 0.00332 0.00374 0.00824 Eigenvalues --- 0.00954 0.01066 0.01352 0.01421 0.01642 Eigenvalues --- 0.01813 0.01886 0.02038 0.02120 0.02124 Eigenvalues --- 0.02176 0.02184 0.02213 0.02214 0.02224 Eigenvalues --- 0.02237 0.02240 0.02244 0.02258 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02322 0.02335 Eigenvalues --- 0.02460 0.02506 0.02535 0.03177 0.04374 Eigenvalues --- 0.04611 0.04940 0.05158 0.05419 0.05537 Eigenvalues --- 0.05608 0.05972 0.06405 0.06748 0.06930 Eigenvalues --- 0.07369 0.08366 0.08573 0.09576 0.12671 Eigenvalues --- 0.15377 0.15663 0.15807 0.15965 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16045 0.16063 0.16156 0.16958 0.17283 Eigenvalues --- 0.18732 0.19348 0.20896 0.22033 0.22088 Eigenvalues --- 0.22319 0.22973 0.23257 0.23380 0.23684 Eigenvalues --- 0.23952 0.24130 0.24555 0.24833 0.24990 Eigenvalues --- 0.24992 0.25146 0.25647 0.25847 0.26084 Eigenvalues --- 0.27274 0.29113 0.29615 0.30206 0.30378 Eigenvalues --- 0.31521 0.32909 0.34017 0.34584 0.34659 Eigenvalues --- 0.34711 0.34880 0.35008 0.35062 0.35482 Eigenvalues --- 0.35534 0.35570 0.35585 0.35612 0.35632 Eigenvalues --- 0.35787 0.35934 0.36031 0.36214 0.36338 Eigenvalues --- 0.38438 0.40467 0.40809 0.42272 0.42741 Eigenvalues --- 0.43224 0.43540 0.45680 0.46087 0.46779 Eigenvalues --- 0.46987 0.47183 0.47276 0.47475 0.47859 Eigenvalues --- 0.48241 0.48613 0.50089 0.50837 0.52347 Eigenvalues --- 0.52599 0.53191 0.54038 0.55747 0.60000 Eigenvalues --- 0.64524 0.66787 1.30347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.04015524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97928 0.02072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 -0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86275 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 -0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 -0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 -0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91408 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 -0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 -0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24538 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07745 A54 2.08947 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.396533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926459 6.673685 2 9 0 -1.989185 10.819252 2.821689 3 9 0 2.367812 9.375955 -0.054689 4 8 0 1.084463 8.418381 4.470085 5 7 0 1.125827 11.197564 5.089220 6 7 0 2.143359 10.918543 5.935405 7 7 0 2.702002 12.623237 4.566709 8 7 0 -0.492366 7.381513 6.489990 9 7 0 3.769335 4.254658 11.990049 10 6 0 3.060307 11.796728 5.583421 11 6 0 1.480082 12.213188 4.284128 12 6 0 -0.101812 10.427957 5.115949 13 6 0 -0.055070 9.191356 4.179760 14 6 0 -1.351204 8.339295 4.373916 15 6 0 -1.369006 7.117971 3.444001 16 6 0 -1.478376 7.879596 5.803380 17 6 0 -2.193859 7.228676 8.034185 18 6 0 -0.874549 7.012719 7.765499 19 6 0 2.985399 4.722459 11.278577 20 6 0 0.121004 6.429782 8.682261 21 6 0 -0.114483 6.371298 10.060175 22 6 0 0.818204 5.809979 10.914140 23 6 0 2.013884 5.301802 10.397222 24 6 0 2.264411 5.361840 9.023743 25 6 0 1.322470 5.922335 8.177963 26 6 0 0.069888 9.649340 2.730045 27 6 0 1.179056 9.294857 1.966308 28 6 0 1.283542 9.734256 0.658465 29 6 0 0.320777 10.524750 0.057933 30 6 0 -0.791022 10.885635 0.808392 31 6 0 -0.892833 10.445724 2.114718 32 1 0 4.018899 11.848121 6.080564 33 1 0 0.824936 12.618510 3.526695 34 1 0 0.912622 7.973320 5.323016 35 1 0 -2.207688 8.974835 4.140717 36 1 0 -2.744125 7.002892 8.934797 37 1 0 -1.027576 6.782052 10.475296 38 1 0 0.628859 5.770750 11.980387 39 1 0 3.191683 4.967656 8.624575 40 1 0 1.511233 5.963515 7.112515 41 1 0 1.954045 8.677390 2.399042 42 1 0 0.441159 10.847244 -0.969017 43 1 0 -1.579469 11.502603 0.394521 44 1 0 -0.929763 11.081035 4.841462 45 1 0 -0.239949 10.104693 6.146942 46 1 0 -0.486907 6.499185 3.616909 47 1 0 -2.260014 6.514174 3.627466 48 1 0 -1.377291 7.427927 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917725 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647799 4.234230 4.799740 0.000000 5 N 5.482029 3.871449 5.596480 2.847613 0.000000 6 N 5.977180 5.175230 6.189603 3.085326 1.352499 7 N 7.665658 5.320404 5.658077 4.506282 2.188582 8 N 2.551362 5.245469 7.415607 2.764327 4.375266 9 N 9.342021 12.661487 13.163117 9.005275 10.139700 10 C 7.254631 5.837807 6.174785 4.068993 2.084573 11 C 6.630322 4.014674 5.259590 3.819903 1.343564 12 C 4.117877 2.996484 5.825911 2.421319 1.449174 13 C 4.045191 2.869705 4.882109 1.407236 2.499301 14 C 2.847116 2.994430 5.875226 2.438847 3.849291 15 C 3.697784 3.804126 5.594920 2.960308 5.057075 16 C 1.734566 4.218173 7.165837 2.938726 4.277945 17 C 1.718386 6.332790 9.531501 4.986542 5.953587 18 C 2.540038 6.338246 8.789376 4.083304 5.355082 19 C 8.187408 11.551464 12.267002 7.976776 9.148395 20 C 3.984809 7.620148 9.490120 4.756596 6.054037 21 C 4.699680 8.700258 10.839752 6.072655 7.038580 22 C 6.072287 9.922802 11.637554 6.957047 7.940428 23 C 6.758194 10.190952 11.223476 6.760757 7.982702 24 C 6.291557 9.292034 9.926819 5.609860 7.129693 25 C 4.977352 7.977250 8.988703 4.476076 6.116129 26 C 5.273583 2.369995 3.620765 2.360585 3.012924 27 C 6.427568 3.618454 2.346091 2.654441 3.657282 28 C 7.590281 4.070320 1.346332 4.037277 4.668805 29 C 7.835923 3.614001 2.350057 4.948443 5.139517 30 C 6.923985 2.343794 3.605867 4.797164 4.700756 31 C 5.610624 1.356952 4.059869 3.683418 3.672589 32 H 8.042937 6.912013 6.817553 4.792460 3.126637 33 H 6.810415 3.413743 5.071581 4.312589 2.133333 34 H 4.118739 4.772468 5.744969 0.977292 3.239733 35 H 2.847544 2.278037 6.220734 3.355054 4.117342 36 H 2.453637 7.246008 10.610098 6.049409 6.881880 37 H 4.423387 8.706398 11.363871 6.572735 7.289972 38 H 6.768909 10.780690 12.683237 7.976351 8.785526 39 H 7.115221 9.734272 9.769416 5.797212 7.455082 40 H 4.919308 7.364937 7.984190 3.631933 5.624725 41 H 6.569799 4.507246 2.584567 2.261079 3.778132 42 H 8.867526 4.502978 2.590885 5.991414 6.106860 43 H 7.360217 2.554600 4.506157 5.763608 5.426958 44 H 4.183774 2.295733 6.144395 3.359279 2.073743 45 H 3.538288 3.824621 6.766957 2.722052 2.044134 46 H 4.193674 4.642434 5.468624 2.623056 5.181059 47 H 3.433600 4.388202 6.569994 3.939738 5.961105 48 H 4.592889 3.472063 4.882118 3.366867 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445806 6.432625 0.000000 9 N 9.149310 11.237361 7.628235 0.000000 10 C 1.317533 1.358382 5.739118 9.921210 0.000000 11 C 2.200627 1.319500 5.665816 11.311945 2.087752 12 C 2.439872 3.603094 3.364721 10.017418 3.477220 13 C 3.301297 4.419161 2.967140 9.999883 4.296952 14 C 4.615489 5.900661 2.476432 10.045379 5.733948 15 C 5.743531 6.938409 3.180566 10.374779 6.788717 16 C 4.729651 6.442596 1.300667 8.885579 5.999329 17 C 6.068892 8.068093 2.302819 7.749408 7.381029 18 C 5.264264 7.382539 1.381664 6.857068 6.567442 19 C 8.224960 10.370717 6.488142 1.157405 9.082163 20 C 5.637740 7.871353 2.467401 5.383581 6.859039 21 C 6.541332 8.786211 3.729552 4.825828 7.717248 22 C 7.255430 9.500476 4.874466 3.505107 8.323746 23 C 7.174423 9.384657 5.086546 2.591374 8.151793 24 C 6.358415 8.531384 4.254269 3.505655 7.340099 25 C 5.537600 7.736042 2.876123 4.827037 6.652835 26 C 4.022996 4.375548 4.426777 11.337380 4.657857 27 C 4.395449 4.489940 5.188279 11.514709 4.783510 28 C 5.476123 5.062866 6.534213 12.830041 5.627244 29 C 6.166162 5.513886 7.205032 13.913374 6.297139 30 C 5.907448 5.417142 6.681963 13.776653 6.201913 31 C 4.903026 4.865866 5.356563 12.553376 5.429955 32 H 2.098294 2.150995 6.361583 9.625225 1.081061 33 H 3.229553 2.145934 6.159751 12.257727 3.146797 34 H 3.250243 5.039405 1.919910 8.150987 4.393041 35 H 5.092202 6.131669 3.316637 10.936950 6.147865 36 H 6.943787 8.962632 3.345274 7.701462 8.240389 37 H 6.912018 9.107172 4.065522 5.629614 8.110992 38 H 8.083025 10.306169 5.830623 3.487294 9.118417 39 H 6.613901 8.678363 4.894423 3.488332 7.476771 40 H 5.132005 7.228482 2.532325 5.639995 6.226085 41 H 4.190999 4.563762 4.939644 10.716494 4.592859 42 H 7.111513 6.237774 8.277653 14.915641 7.120105 43 H 6.700894 6.082267 7.437736 14.683279 6.966973 44 H 3.266067 3.955198 4.073748 10.944553 4.121089 45 H 2.527302 4.182735 2.756285 9.189078 3.751296 46 H 5.641316 6.969596 3.005516 9.657276 6.671870 47 H 6.641893 7.926186 3.474319 10.554205 7.748351 48 H 6.090514 6.952427 4.187081 11.338851 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391026 1.551715 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562555 1.535152 0.000000 16 C 5.462658 2.976850 2.526392 1.506938 2.481673 17 C 7.239208 4.809175 4.825258 3.916772 4.665021 18 C 6.686488 4.391024 4.274989 3.672851 4.350966 19 C 10.358538 8.947713 8.922370 8.919751 9.277925 20 C 7.391783 5.362242 5.284866 4.937152 5.489363 21 C 8.368575 6.395469 6.521928 6.142966 6.775331 22 C 9.241008 7.469349 7.586052 7.340184 7.892890 23 C 9.242409 7.658034 7.620107 7.538593 7.942902 24 C 8.367801 6.821687 6.596162 6.599909 6.886162 25 C 7.400110 5.630732 5.345067 5.240324 5.575301 26 C 3.313177 2.515604 1.525463 2.537328 2.997995 27 C 3.738925 3.583961 2.536365 3.621035 3.662653 28 C 4.396495 4.719067 3.806067 4.763652 4.651899 29 C 4.696332 5.076561 4.348409 5.118539 5.091852 30 C 4.359020 4.386288 3.844260 4.417082 4.634198 31 C 3.668923 3.103774 2.557280 3.122679 3.614924 32 H 3.131461 4.464035 5.221943 6.637960 7.639064 33 H 1.080374 2.860613 3.598095 4.874940 5.922511 34 H 4.402020 2.664057 1.930563 2.481861 3.077034 35 H 4.909904 2.738130 2.163832 1.091722 2.153310 36 H 8.162098 5.770312 5.884791 4.952559 5.661540 37 H 8.609074 6.547692 6.810601 6.305281 7.047590 38 H 10.072835 8.327303 8.545062 8.269007 8.869969 39 H 8.617819 7.278218 6.938114 7.076289 7.229252 40 H 6.859968 5.149703 4.633931 4.619286 4.804846 41 H 4.034856 3.830485 2.733434 3.865114 3.816595 42 H 5.526364 6.123514 5.431217 6.168412 6.054660 43 H 4.999483 5.062629 4.689743 5.088635 5.344962 44 H 2.720247 1.089659 2.184909 2.813068 4.225128 45 H 3.297626 1.089279 2.176734 2.737725 4.183439 46 H 6.079807 4.222638 2.784073 2.169349 1.091280 47 H 6.848232 4.710744 3.511994 2.171219 1.091845 48 H 5.884022 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027134 2.500932 3.716509 1.399115 22 C 5.973061 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933607 3.763197 2.452123 2.418947 25 C 4.161040 3.753901 2.487159 3.717370 1.398334 26 C 3.869691 6.254443 5.761903 10.288428 6.767352 27 C 4.877298 7.243258 6.561712 10.530339 7.377815 28 C 6.126835 8.530621 7.910377 11.865968 8.755133 29 C 6.576014 8.989332 8.553931 12.910059 9.549225 30 C 5.870148 8.219086 7.962901 12.722848 9.093088 31 C 4.531457 6.861643 6.611897 11.479231 7.764552 32 H 6.785725 7.984627 7.082793 8.880457 7.163855 33 H 5.739847 7.647280 7.230533 11.274169 8.085526 34 H 2.440575 4.189887 3.175289 7.094590 3.780701 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820230 2.742027 2.723898 4.581610 2.158310 38 H 6.858796 5.066143 4.644137 2.672964 3.401452 39 H 6.184495 5.870676 4.631904 2.673275 3.401501 40 H 3.784569 4.022165 2.686852 4.590147 2.148079 41 H 4.899746 7.145538 6.290544 9.775035 6.920306 42 H 7.639170 10.054601 9.629457 13.928019 10.619023 43 H 6.510926 8.775442 8.659520 13.611431 9.864672 44 H 3.387548 5.160629 5.010413 9.858825 6.122908 45 H 2.569590 3.956124 3.547217 8.105861 4.479185 46 H 2.769332 4.791468 4.198188 8.597373 5.102173 47 H 2.685132 4.464757 4.392195 9.447968 5.588141 48 H 3.436935 5.698758 5.407203 10.257761 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031835 9.070837 9.025841 7.925227 6.718582 27 C 8.702364 9.609281 9.365988 8.151933 7.069592 28 C 10.082466 10.990695 10.724898 9.489890 8.430606 29 C 10.839071 11.846254 11.706694 10.527065 9.387252 30 C 10.316610 11.422699 11.445189 10.360501 9.133005 31 C 8.963095 10.091957 10.173927 9.140497 7.882357 32 H 7.932071 8.370607 8.093695 7.335692 6.839938 33 H 9.088264 10.046416 10.107025 9.216772 8.168267 34 H 5.105105 5.995801 5.839294 4.726790 3.539101 35 H 6.797050 8.065457 8.393848 7.543033 6.170829 36 H 2.929233 4.246296 5.260327 5.271280 4.275231 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056439 8.681536 7.414572 6.433129 42 H 11.915785 12.912228 12.744284 11.544227 10.425866 43 H 11.040894 12.199065 12.305126 11.267114 10.007128 44 H 7.076813 8.229024 8.539968 7.771964 6.543469 45 H 5.409933 6.503109 6.797970 6.086252 4.904928 46 H 6.455288 7.444992 7.325321 6.172290 4.940630 47 H 6.782585 7.941469 8.097261 7.135692 5.821640 48 H 7.837338 8.942416 8.944941 7.838014 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626305 5.613463 6.430379 7.190237 7.201217 33 H 3.165551 3.688750 4.093408 4.082930 3.606015 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762663 4.037389 4.989138 5.046236 4.094203 36 H 7.308988 8.318912 9.601048 10.029747 9.215681 37 H 8.331547 9.142554 10.508423 11.151111 10.504494 38 H 10.046131 10.630326 12.013489 12.839016 12.368977 39 H 8.149188 8.191939 9.477362 10.607108 10.581925 40 H 5.904984 6.139351 7.478309 8.484644 8.322838 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739915 3.987990 4.920366 4.975485 4.040184 45 H 3.461002 4.488554 5.708033 6.129184 5.423438 46 H 3.319642 3.649068 4.727849 5.433583 5.217394 47 H 4.007876 4.724283 5.633887 5.957077 5.405070 48 H 2.671970 3.194759 3.927379 4.236567 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466820 0.000000 33 H 3.108923 4.161388 0.000000 34 H 4.434594 5.023637 4.981189 0.000000 35 H 2.827903 7.126652 4.780188 3.483848 0.000000 36 H 7.860907 8.795533 8.574435 5.230535 5.211480 37 H 9.129069 8.393189 9.261700 5.632892 6.806456 38 H 11.022811 9.123307 10.880955 7.018008 8.931550 39 H 9.437729 7.382214 9.493442 5.012827 8.081811 40 H 7.130758 6.479344 7.590657 2.756803 5.632939 41 H 3.363415 5.279277 4.251930 3.182751 4.521276 42 H 3.383811 7.968600 4.847277 6.933354 6.052412 43 H 2.132497 7.987002 4.103282 6.554115 4.562703 44 H 2.800021 5.158784 2.677948 3.644746 2.561292 45 H 4.098950 4.602362 3.784039 2.559302 3.028781 46 H 4.242231 7.415052 6.259010 2.653781 3.060115 47 H 4.428846 8.596129 6.840320 3.881960 2.514162 48 H 3.069513 7.887971 5.750344 3.754773 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708589 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744374 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815228 10.099845 7.351949 5.456926 42 H 11.091015 12.233367 13.910180 11.583262 9.503002 43 H 9.723175 11.144963 13.113472 11.541370 9.239339 44 H 6.056283 7.087377 9.032867 8.286837 6.107795 45 H 4.864587 5.513161 7.318946 6.656119 4.598731 46 H 5.799025 6.885478 8.468963 6.399557 4.061868 47 H 5.351726 6.963004 8.869586 7.555383 5.164407 48 H 6.691923 8.110867 9.929640 8.105663 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524217 0.000000 44 H 4.478758 5.974592 4.513881 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490849 6.387303 6.050757 4.763297 4.411547 47 H 4.893549 6.870188 5.983268 4.909131 4.829104 48 H 3.557943 5.131630 4.544975 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299102 0.0724515 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512866262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000016 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2968 2762. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 0.000000691 0.000000269 2 9 0.000000286 0.000001124 0.000000530 3 9 -0.000000334 0.000000424 -0.000000075 4 8 -0.000000157 -0.000000049 -0.000000182 5 7 0.000000863 -0.000000133 0.000000219 6 7 0.000000425 -0.000000390 0.000000229 7 7 0.000001182 -0.000000264 0.000000542 8 7 -0.000000126 -0.000000048 0.000000037 9 7 -0.000000430 -0.000002156 -0.000001106 10 6 0.000000972 -0.000001023 0.000000243 11 6 0.000000865 -0.000000401 0.000000610 12 6 0.000000352 0.000000002 0.000000600 13 6 0.000000118 0.000000745 -0.000000014 14 6 -0.000000316 0.000000442 0.000000177 15 6 -0.000000521 0.000000894 -0.000000015 16 6 -0.000000136 0.000000498 0.000000044 17 6 -0.000000179 0.000000239 0.000000068 18 6 -0.000000182 0.000000082 -0.000000331 19 6 -0.000000617 -0.000001629 -0.000001112 20 6 -0.000000176 -0.000000578 -0.000000292 21 6 -0.000000074 -0.000000596 -0.000000343 22 6 0.000000143 -0.000001232 -0.000000607 23 6 -0.000000426 -0.000001324 -0.000000734 24 6 -0.000000487 -0.000001216 -0.000000519 25 6 -0.000000511 -0.000000804 -0.000000561 26 6 0.000000102 0.000000523 0.000000373 27 6 -0.000000195 0.000000419 0.000000072 28 6 -0.000000239 0.000000548 0.000000223 29 6 -0.000000019 0.000000968 0.000000322 30 6 0.000000145 0.000001102 0.000000500 31 6 0.000000211 0.000000973 0.000000574 32 1 0.000000998 -0.000001084 0.000000150 33 1 0.000000903 0.000000151 0.000000542 34 1 -0.000000106 -0.000000160 -0.000000101 35 1 -0.000000061 0.000000941 0.000000386 36 1 -0.000000007 0.000000242 0.000000070 37 1 0.000000034 -0.000000450 -0.000000174 38 1 -0.000000043 -0.000001206 -0.000000556 39 1 -0.000000702 -0.000001368 -0.000000949 40 1 -0.000000563 -0.000000603 -0.000000639 41 1 -0.000000249 0.000000091 -0.000000167 42 1 -0.000000087 0.000001112 0.000000412 43 1 0.000000276 0.000001419 0.000000693 44 1 0.000000735 0.000000452 0.000000550 45 1 0.000000565 0.000000075 0.000000364 46 1 -0.000000806 0.000000536 -0.000000286 47 1 -0.000000811 0.000001014 -0.000000066 48 1 -0.000000656 0.000001009 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000090 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= 4.55D-13 DEPred=-1.40D-11 R=-3.26D-02 Trust test=-3.26D-02 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00296 0.00361 0.00411 0.00821 Eigenvalues --- 0.00976 0.01024 0.01362 0.01398 0.01637 Eigenvalues --- 0.01814 0.01895 0.02037 0.02117 0.02124 Eigenvalues --- 0.02176 0.02184 0.02213 0.02214 0.02223 Eigenvalues --- 0.02238 0.02239 0.02244 0.02259 0.02264 Eigenvalues --- 0.02276 0.02296 0.02301 0.02318 0.02329 Eigenvalues --- 0.02469 0.02504 0.02536 0.03189 0.04380 Eigenvalues --- 0.04613 0.04923 0.05152 0.05433 0.05521 Eigenvalues --- 0.05605 0.05972 0.06384 0.06740 0.06942 Eigenvalues --- 0.07343 0.08336 0.08562 0.09573 0.12700 Eigenvalues --- 0.15155 0.15649 0.15761 0.15967 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16045 0.16057 0.16135 0.16949 0.17274 Eigenvalues --- 0.18713 0.19322 0.20922 0.21987 0.22038 Eigenvalues --- 0.22294 0.22986 0.23231 0.23308 0.23673 Eigenvalues --- 0.23929 0.24133 0.24561 0.24831 0.24990 Eigenvalues --- 0.24992 0.25127 0.25620 0.25848 0.26123 Eigenvalues --- 0.27404 0.29100 0.29598 0.30147 0.30401 Eigenvalues --- 0.31429 0.32924 0.34022 0.34583 0.34651 Eigenvalues --- 0.34708 0.34865 0.34978 0.35079 0.35488 Eigenvalues --- 0.35534 0.35572 0.35585 0.35612 0.35618 Eigenvalues --- 0.35787 0.35930 0.36044 0.36220 0.36342 Eigenvalues --- 0.38332 0.40442 0.40732 0.42317 0.42738 Eigenvalues --- 0.43249 0.43585 0.45642 0.46091 0.46767 Eigenvalues --- 0.47001 0.47192 0.47281 0.47459 0.47830 Eigenvalues --- 0.48242 0.48602 0.49812 0.50833 0.52219 Eigenvalues --- 0.52601 0.53161 0.54050 0.55745 0.59995 Eigenvalues --- 0.64451 0.66758 1.30484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.55747013D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26464078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 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1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -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 0.000193 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.355565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926485 6.673698 2 9 0 -1.989207 10.819225 2.821663 3 9 0 2.367839 9.375978 -0.054667 4 8 0 1.084463 8.418406 4.470097 5 7 0 1.125805 11.197577 5.089225 6 7 0 2.143307 10.918583 5.935455 7 7 0 2.702006 12.623223 4.566715 8 7 0 -0.492365 7.381513 6.489989 9 7 0 3.769336 4.254613 11.990020 10 6 0 3.060271 11.796751 5.583471 11 6 0 1.480094 12.213169 4.284107 12 6 0 -0.101835 10.427974 5.115941 13 6 0 -0.055077 9.191366 4.179761 14 6 0 -1.351204 8.339294 4.373917 15 6 0 -1.368991 7.117965 3.444008 16 6 0 -1.478375 7.879601 5.803383 17 6 0 -2.193848 7.228703 8.034197 18 6 0 -0.874543 7.012731 7.765502 19 6 0 2.985401 4.722424 11.278553 20 6 0 0.121011 6.429784 8.682259 21 6 0 -0.114451 6.371340 10.060179 22 6 0 0.818236 5.810010 10.914137 23 6 0 2.013887 5.301781 10.397206 24 6 0 2.264389 5.361779 9.023721 25 6 0 1.322450 5.922287 8.177947 26 6 0 0.069885 9.649343 2.730044 27 6 0 1.179065 9.294872 1.966319 28 6 0 1.283556 9.734265 0.658474 29 6 0 0.320785 10.524742 0.057930 30 6 0 -0.791027 10.885615 0.808376 31 6 0 -0.892842 10.445710 2.114705 32 1 0 4.018846 11.848159 6.080646 33 1 0 0.824976 12.618464 3.526634 34 1 0 0.912619 7.973340 5.323025 35 1 0 -2.207694 8.974824 4.140712 36 1 0 -2.744110 7.002928 8.934815 37 1 0 -1.027521 6.782135 10.475308 38 1 0 0.628911 5.770811 11.980389 39 1 0 3.191639 4.967554 8.624543 40 1 0 1.511191 5.963436 7.112495 41 1 0 1.954060 8.677420 2.399063 42 1 0 0.441171 10.847233 -0.969021 43 1 0 -1.579479 11.502568 0.394495 44 1 0 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6.332791 9.531500 4.986534 5.953563 18 C 2.540037 6.338251 8.789370 4.083298 5.355072 19 C 8.187406 11.551480 12.266981 7.976774 9.148414 20 C 3.984808 7.620157 9.490109 4.756591 6.054036 21 C 4.699682 8.700259 10.839729 6.072634 7.038550 22 C 6.072288 9.922808 11.637528 6.957030 7.940408 23 C 6.758192 10.190967 11.223458 6.760754 7.982716 24 C 6.291553 9.292056 9.926813 5.609874 7.129738 25 C 4.977348 7.977271 8.988702 4.476092 6.116172 26 C 5.273580 2.369995 3.620764 2.360585 3.012928 27 C 6.427568 3.618454 2.346091 2.654440 3.657276 28 C 7.590284 4.070320 1.346331 4.037276 4.668803 29 C 7.835926 3.614001 2.350056 4.948442 5.139523 30 C 6.923986 2.343793 3.605867 4.797164 4.700769 31 C 5.610621 1.356952 4.059869 3.683418 3.672603 32 H 8.042885 6.912046 6.817593 4.792461 3.126637 33 H 6.810417 3.413776 5.071475 4.312533 2.133332 34 H 4.118729 4.772470 5.744966 0.977292 3.239724 35 H 2.847543 2.278035 6.220742 3.355054 4.117345 36 H 2.453638 7.246008 10.610097 6.049401 6.881852 37 H 4.423392 8.706389 11.363840 6.572702 7.289913 38 H 6.768912 10.780691 12.683205 7.976326 8.785490 39 H 7.115216 9.734302 9.769418 5.797240 7.455154 40 H 4.919301 7.364965 7.984203 3.631974 5.624800 41 H 6.569799 4.507246 2.584567 2.261077 3.778117 42 H 8.867531 4.502978 2.590885 5.991413 6.106866 43 H 7.360218 2.554600 4.506157 5.763608 5.426977 44 H 4.183767 2.295740 6.144382 3.359278 2.073745 45 H 3.538255 3.824621 6.766954 2.722056 2.044133 46 H 4.193689 4.642426 5.468632 2.623061 5.181054 47 H 3.433623 4.388194 6.570008 3.939741 5.961103 48 H 4.592903 3.472051 4.882134 3.366872 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445800 6.432613 0.000000 9 N 9.149329 11.237361 7.628233 0.000000 10 C 1.317533 1.358382 5.739105 9.921214 0.000000 11 C 2.200627 1.319500 5.665811 11.311956 2.087753 12 C 2.439870 3.603095 3.364735 10.017450 3.477219 13 C 3.301309 4.419150 2.967144 9.999890 4.296956 14 C 4.615490 5.900655 2.476431 10.045375 5.733946 15 C 5.743540 6.938397 3.180555 10.374753 6.788719 16 C 4.729634 6.442583 1.300667 8.885577 5.999311 17 C 6.068842 8.068064 2.302819 7.749407 7.380981 18 C 5.264235 7.382517 1.381664 6.857067 6.567410 19 C 8.224974 10.370714 6.488140 1.157405 9.082162 20 C 5.637724 7.871335 2.467400 5.383580 6.859014 21 C 6.541272 8.786160 3.729548 4.825828 7.717179 22 C 7.255385 9.500433 4.874463 3.505107 8.323689 23 C 7.174429 9.384649 5.086544 2.591373 8.151785 24 C 6.358468 8.531411 4.254270 3.505654 7.340137 25 C 5.537649 7.736066 2.876125 4.827037 6.652869 26 C 4.023023 4.375544 4.426778 11.337381 4.657877 27 C 4.395480 4.489914 5.188276 11.514699 4.783526 28 C 5.476159 5.062848 6.534210 12.830028 5.627269 29 C 6.166198 5.513890 7.205032 13.913367 6.297173 30 C 5.907482 5.417164 6.681965 13.776656 6.201951 31 C 4.903055 4.865886 5.356566 12.553383 5.429987 32 H 2.098294 2.150995 6.361566 9.625222 1.081061 33 H 3.229553 2.145934 6.159749 12.257738 3.146797 34 H 3.250249 5.039377 1.919907 8.150986 4.393030 35 H 5.092201 6.131675 3.316639 10.936951 6.147868 36 H 6.943728 8.962599 3.345274 7.701460 8.240333 37 H 6.911919 9.107093 4.065516 5.629614 8.110887 38 H 8.082956 10.306107 5.830619 3.487294 9.118335 39 H 6.613996 8.678420 4.894425 3.488331 7.476852 40 H 5.132102 7.228540 2.532329 5.639995 6.226164 41 H 4.191026 4.563716 4.939640 10.716478 4.592862 42 H 7.111550 6.237779 8.277653 14.915631 7.120141 43 H 6.700927 6.082302 7.437739 14.683286 6.967015 44 H 3.266060 3.955206 4.073773 10.944595 4.121088 45 H 2.527289 4.182736 2.756305 9.189125 3.751288 46 H 5.641328 6.969573 3.005503 9.657243 6.671868 47 H 6.641896 7.926176 3.474306 10.554171 7.748349 48 H 6.090532 6.952421 4.187072 11.338825 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391008 1.551715 0.000000 14 C 4.799086 2.544426 1.563223 0.000000 15 C 5.897810 3.918827 2.562556 1.535152 0.000000 16 C 5.462651 2.976851 2.526391 1.506938 2.481674 17 C 7.239194 4.809165 4.825253 3.916773 4.665028 18 C 6.686478 4.391029 4.274987 3.672850 4.350962 19 C 10.358547 8.947743 8.922376 8.919747 9.277901 20 C 7.391779 5.362257 5.284868 4.937150 5.489350 21 C 8.368545 6.395461 6.521916 6.142962 6.775326 22 C 9.240985 7.469351 7.586045 7.340179 7.892879 23 C 9.242413 7.658061 7.620112 7.538589 7.942880 24 C 8.367832 6.821737 6.596181 6.599907 6.886133 25 C 7.400138 5.630780 5.345087 5.240324 5.575274 26 C 3.313157 2.515603 1.525463 2.537329 2.997997 27 C 3.738879 3.583956 2.536365 3.621039 3.662661 28 C 4.396454 4.719063 3.806067 4.763657 4.651907 29 C 4.696313 5.076559 4.348409 5.118543 5.091857 30 C 4.359024 4.386289 3.844260 4.417084 4.634198 31 C 3.668930 3.103776 2.557281 3.122679 3.614921 32 H 3.131461 4.464034 5.221951 6.637959 7.639070 33 H 1.080374 2.860615 3.598064 4.874930 5.922483 34 H 4.401992 2.664062 1.930564 2.481859 3.077031 35 H 4.909910 2.738130 2.163833 1.091722 2.153310 36 H 8.162083 5.770299 5.884785 4.952560 5.661549 37 H 8.609021 6.547660 6.810577 6.305275 7.047593 38 H 10.072798 8.327293 8.545048 8.269001 8.869963 39 H 8.617872 7.278286 6.938144 7.076289 7.229215 40 H 6.860022 5.149774 4.633967 4.619287 4.804808 41 H 4.034794 3.830479 2.733433 3.865119 3.816606 42 H 5.526345 6.123512 5.431217 6.168416 6.054664 43 H 4.999502 5.062632 4.689744 5.088636 5.344959 44 H 2.720260 1.089659 2.184910 2.813076 4.225134 45 H 3.297632 1.089279 2.176735 2.737721 4.183438 46 H 6.079781 4.222639 2.784074 2.169349 1.091280 47 H 6.848221 4.710745 3.511995 2.171218 1.091845 48 H 5.884007 4.244481 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717569 3.027138 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542407 4.933603 3.763196 2.452122 2.418946 25 C 4.161040 3.753896 2.487158 3.717369 1.398334 26 C 3.869691 6.254440 5.761902 10.288429 6.767351 27 C 4.877299 7.243255 6.561708 10.530330 7.377809 28 C 6.126837 8.530620 7.910373 11.865956 8.755126 29 C 6.576016 8.989332 8.553930 12.910053 9.549222 30 C 5.870150 8.219087 7.962902 12.722851 9.093089 31 C 4.531458 6.861643 6.611898 11.479237 7.764556 32 H 6.785703 7.984566 7.082751 8.880447 7.163819 33 H 5.739846 7.647283 7.230533 11.274179 8.085529 34 H 2.440570 4.189878 3.175281 7.094589 3.780695 35 H 2.120352 4.267125 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205146 6.597052 2.932779 37 H 4.820227 2.742036 2.723899 4.581611 2.158310 38 H 6.858794 5.066148 4.644137 2.672963 3.401452 39 H 6.184495 5.870670 4.631903 2.673274 3.401500 40 H 3.784569 4.022157 2.686850 4.590147 2.148079 41 H 4.899746 7.145534 6.290537 9.775019 6.920295 42 H 7.639173 10.054602 9.629456 13.928010 10.619019 43 H 6.510929 8.775445 8.659523 13.611437 9.864676 44 H 3.387560 5.160634 5.010431 9.858865 6.122935 45 H 2.569587 3.956108 3.547224 8.105905 4.479209 46 H 2.769333 4.791476 4.198182 8.597342 5.102157 47 H 2.685132 4.464768 4.392189 9.447936 5.588126 48 H 3.436935 5.698765 5.407199 10.257737 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031822 9.070827 9.025841 7.925240 6.718595 27 C 8.702345 9.609262 9.365979 8.151937 7.069599 28 C 10.082448 10.990675 10.724887 9.489891 8.430609 29 C 10.839058 11.846240 11.706688 10.527069 9.387258 30 C 10.316603 11.422692 11.445191 10.360512 9.133016 31 C 8.963088 10.091953 10.173933 9.140512 7.882372 32 H 7.931984 8.370531 8.093678 7.335730 6.839970 33 H 9.088250 10.046407 10.107033 9.216797 8.168291 34 H 5.105086 5.995785 5.839291 4.726804 3.539119 35 H 6.797049 8.065456 8.393849 7.543035 6.170831 36 H 2.929241 4.246301 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263743 9.056414 8.681521 7.414571 6.433133 42 H 11.915771 12.912213 12.744277 11.544229 10.425871 43 H 11.040891 12.199063 12.305132 11.267127 10.007141 44 H 7.076820 8.229040 8.540005 7.772018 6.543521 45 H 5.409930 6.503119 6.798010 6.086316 4.904990 46 H 6.455280 7.444977 7.325293 6.172253 4.940595 47 H 6.782584 7.941460 8.097233 7.135650 5.821600 48 H 7.837332 8.942405 8.944921 7.837986 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626333 5.613495 6.430421 7.190285 7.201264 33 H 3.165501 3.688661 4.093316 4.082865 3.605989 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762666 4.037394 4.989145 5.046243 4.094207 36 H 7.308985 8.318909 9.601048 10.029748 9.215682 37 H 8.331524 9.142525 10.508396 11.151090 10.504477 38 H 10.046114 10.630300 12.013463 12.838997 12.368966 39 H 8.149209 8.191952 9.477372 10.607120 10.581944 40 H 5.905010 6.139373 7.478326 8.484660 8.322857 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739910 3.987980 4.920355 4.975475 4.040178 45 H 3.461001 4.488553 5.708031 6.129182 5.423436 46 H 3.319642 3.649073 4.727854 5.433584 5.217391 47 H 4.007878 4.724291 5.633897 5.957083 5.405071 48 H 2.671972 3.194770 3.927391 4.236573 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466857 0.000000 33 H 3.108907 4.161389 0.000000 34 H 4.434594 5.023630 4.981152 0.000000 35 H 2.827905 7.126654 4.780197 3.483846 0.000000 36 H 7.860906 8.795460 8.574440 5.230525 5.211481 37 H 9.129053 8.393061 9.261671 5.632862 6.806452 38 H 11.022801 9.123201 10.880936 7.017985 8.931548 39 H 9.437752 7.382304 9.493481 5.012853 8.081815 40 H 7.130782 6.479430 7.590697 2.756846 5.632943 41 H 3.363415 5.279298 4.251832 3.182748 4.521281 42 H 3.383811 7.968652 4.847213 6.933352 6.052419 43 H 2.132497 7.987052 4.103282 6.554115 4.562707 44 H 2.800018 5.158781 2.677971 3.644753 2.561301 45 H 4.098949 4.602351 3.784051 2.559314 3.028772 46 H 4.242227 7.415057 6.258967 2.653778 3.060115 47 H 4.428844 8.596129 6.840302 3.881955 2.514163 48 H 3.069509 7.887989 5.750311 3.754771 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708599 2.455975 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815195 10.099812 7.351959 5.456948 42 H 11.091017 12.233346 13.910160 11.583271 9.503016 43 H 9.723178 11.144952 13.113466 11.541389 9.239359 44 H 6.056285 7.087362 9.032872 8.286906 6.107865 45 H 4.864566 5.513127 7.318942 6.656202 4.598818 46 H 5.799035 6.885479 8.468952 6.399510 4.061820 47 H 5.351740 6.963019 8.869585 7.555328 5.164349 48 H 6.691932 8.110868 9.929633 8.105629 5.719850 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974582 4.513878 0.000000 45 H 4.571384 7.186942 6.069498 1.770132 0.000000 46 H 3.490858 6.387304 6.050752 4.763303 4.411549 47 H 4.893561 6.870196 5.983267 4.909140 4.829101 48 H 3.557959 5.131637 4.544970 4.417830 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724514 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517090694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2960 2784. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000179 0.000000728 0.000000223 2 9 0.000000541 0.000001052 0.000000587 3 9 -0.000000234 0.000000337 -0.000000178 4 8 -0.000000096 -0.000000110 -0.000000100 5 7 0.000000844 0.000000110 0.000000159 6 7 0.000000859 -0.000000535 0.000000511 7 7 0.000000795 -0.000000261 0.000000679 8 7 -0.000000438 0.000000197 -0.000000184 9 7 -0.000000590 -0.000002010 -0.000001230 10 6 0.000000980 -0.000001189 0.000000032 11 6 0.000000913 -0.000000180 0.000000537 12 6 0.000000416 -0.000000150 0.000000303 13 6 -0.000000164 0.000000432 0.000000043 14 6 -0.000000204 0.000000592 0.000000233 15 6 -0.000000549 0.000000996 0.000000046 16 6 0.000000300 0.000000443 0.000000157 17 6 -0.000000190 0.000000155 -0.000000093 18 6 0.000000002 -0.000000046 -0.000000079 19 6 -0.000000167 -0.000001940 -0.000000713 20 6 -0.000000213 -0.000000544 -0.000000239 21 6 -0.000000122 -0.000000629 -0.000000485 22 6 -0.000000157 -0.000001140 -0.000000573 23 6 -0.000000415 -0.000001284 -0.000000811 24 6 -0.000000480 -0.000001125 -0.000000771 25 6 -0.000000519 -0.000000774 -0.000000584 26 6 -0.000000066 0.000000564 0.000000320 27 6 0.000000006 0.000000313 -0.000000064 28 6 -0.000000366 0.000000610 0.000000390 29 6 0.000000020 0.000000982 0.000000201 30 6 0.000000226 0.000001135 0.000000539 31 6 -0.000000105 0.000001064 0.000000679 32 1 0.000001021 -0.000001121 0.000000151 33 1 0.000000935 0.000000207 0.000000704 34 1 -0.000000135 -0.000000217 -0.000000119 35 1 -0.000000055 0.000000961 0.000000336 36 1 -0.000000022 0.000000231 0.000000100 37 1 0.000000039 -0.000000524 -0.000000163 38 1 -0.000000058 -0.000001255 -0.000000477 39 1 -0.000000638 -0.000001316 -0.000000921 40 1 -0.000000529 -0.000000552 -0.000000592 41 1 -0.000000315 0.000000061 -0.000000210 42 1 -0.000000084 0.000001098 0.000000407 43 1 0.000000281 0.000001430 0.000000740 44 1 0.000000552 0.000000508 0.000000471 45 1 0.000000558 0.000000137 0.000000428 46 1 -0.000000774 0.000000532 -0.000000277 47 1 -0.000000789 0.000001010 -0.000000078 48 1 -0.000000636 0.000001019 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000086 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 21 DE= -4.55D-12 DEPred=-4.36D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00231 0.00239 0.00314 0.00374 0.00828 Eigenvalues --- 0.00951 0.01042 0.01340 0.01444 0.01645 Eigenvalues --- 0.01815 0.01891 0.02030 0.02119 0.02125 Eigenvalues --- 0.02176 0.02185 0.02213 0.02217 0.02225 Eigenvalues --- 0.02237 0.02241 0.02249 0.02258 0.02265 Eigenvalues --- 0.02275 0.02296 0.02299 0.02319 0.02330 Eigenvalues --- 0.02469 0.02512 0.02537 0.03192 0.04395 Eigenvalues --- 0.04628 0.04946 0.05162 0.05449 0.05523 Eigenvalues --- 0.05607 0.05968 0.06558 0.06747 0.06983 Eigenvalues --- 0.07432 0.08378 0.08559 0.09577 0.12724 Eigenvalues --- 0.15416 0.15719 0.15742 0.15971 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16047 0.16074 0.16154 0.17037 0.17363 Eigenvalues --- 0.18700 0.19387 0.20747 0.22027 0.22048 Eigenvalues --- 0.22335 0.22990 0.23314 0.23328 0.23673 Eigenvalues --- 0.23994 0.24136 0.24529 0.24836 0.24987 Eigenvalues --- 0.24992 0.25134 0.25662 0.25850 0.26145 Eigenvalues --- 0.27629 0.29169 0.29588 0.30182 0.30388 Eigenvalues --- 0.31479 0.32929 0.34075 0.34578 0.34654 Eigenvalues --- 0.34707 0.34893 0.35007 0.35078 0.35489 Eigenvalues --- 0.35537 0.35571 0.35583 0.35608 0.35623 Eigenvalues --- 0.35789 0.35926 0.36059 0.36235 0.36377 Eigenvalues --- 0.38516 0.40490 0.40732 0.42303 0.42756 Eigenvalues --- 0.43308 0.43677 0.45716 0.46097 0.46784 Eigenvalues --- 0.47000 0.47161 0.47282 0.47445 0.47877 Eigenvalues --- 0.48240 0.48602 0.49725 0.50993 0.52153 Eigenvalues --- 0.52625 0.53165 0.54040 0.55775 0.60041 Eigenvalues --- 0.64653 0.66807 1.30665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.68956221D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48314 0.51686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 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-0.00000 -3.13390 D99 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D100 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.923101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926462 6.673689 2 9 0 -1.989197 10.819240 2.821675 3 9 0 2.367828 9.375967 -0.054673 4 8 0 1.084460 8.418393 4.470091 5 7 0 1.125817 11.197568 5.089223 6 7 0 2.143332 10.918561 5.935433 7 7 0 2.702009 12.623221 4.566710 8 7 0 -0.492367 7.381515 6.489990 9 7 0 3.769341 4.254645 11.990033 10 6 0 3.060291 11.796732 5.583446 11 6 0 1.480093 12.213172 4.284115 12 6 0 -0.101825 10.427966 5.115946 13 6 0 -0.055076 9.191361 4.179761 14 6 0 -1.351207 8.339296 4.373918 15 6 0 -1.369004 7.117971 3.444004 16 6 0 -1.478377 7.879598 5.803382 17 6 0 -2.193857 7.228680 8.034188 18 6 0 -0.874548 7.012723 7.765500 19 6 0 2.985404 4.722449 11.278564 20 6 0 0.121007 6.429783 8.682259 21 6 0 -0.114467 6.371318 10.060177 22 6 0 0.818221 5.809996 10.914138 23 6 0 2.013888 5.301797 10.397213 24 6 0 2.264403 5.361816 9.023731 25 6 0 1.322461 5.922315 8.177955 26 6 0 0.069885 9.649342 2.730045 27 6 0 1.179060 9.294865 1.966316 28 6 0 1.283551 9.734261 0.658472 29 6 0 0.320784 10.524748 0.057933 30 6 0 -0.791022 10.885627 0.808384 31 6 0 -0.892837 10.445719 2.114712 32 1 0 4.018874 11.848132 6.080606 33 1 0 0.824963 12.618479 3.526659 34 1 0 0.912618 7.973330 5.323021 35 1 0 -2.207694 8.974831 4.140718 36 1 0 -2.744121 7.002895 8.934802 37 1 0 -1.027550 6.782090 10.475301 38 1 0 0.628886 5.770781 11.980387 39 1 0 3.191665 4.967615 8.624558 40 1 0 1.511213 5.963481 7.112504 41 1 0 1.954051 8.677405 2.399055 42 1 0 0.441170 10.847241 -0.969017 43 1 0 -1.579471 11.502588 0.394507 44 1 0 -0.929772 11.081044 4.841451 45 1 0 -0.239968 10.104706 6.146940 46 1 0 -0.486903 6.499188 3.616913 47 1 0 -2.260010 6.514170 3.627470 48 1 0 -1.377290 7.427925 2.397755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917729 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647796 4.234231 4.799737 0.000000 5 N 5.482023 3.871462 5.596472 2.847605 0.000000 6 N 5.977161 5.175244 6.189618 3.085333 1.352499 7 N 7.665653 5.320424 5.658050 4.506261 2.188582 8 N 2.551362 5.245474 7.415603 2.764324 4.375263 9 N 9.342020 12.661495 13.163097 9.005271 10.139703 10 C 7.254616 5.837825 6.174788 4.068986 2.084573 11 C 6.630323 4.014692 5.259552 3.819878 1.343563 12 C 4.117874 2.996490 5.825907 2.421318 1.449174 13 C 4.045189 2.869706 4.882108 1.407236 2.499299 14 C 2.847117 2.994431 5.875230 2.438848 3.849289 15 C 3.697787 3.804120 5.594926 2.960310 5.057073 16 C 1.734565 4.218177 7.165838 2.938724 4.277941 17 C 1.718386 6.332796 9.531500 4.986538 5.953581 18 C 2.540037 6.338251 8.789371 4.083300 5.355077 19 C 8.187407 11.551472 12.266984 7.976772 9.148397 20 C 3.984808 7.620154 9.490110 4.756592 6.054034 21 C 4.699681 8.700261 10.839737 6.072643 7.038563 22 C 6.072288 9.922807 11.637536 6.957036 7.940415 23 C 6.758193 10.190960 11.223460 6.760753 7.982703 24 C 6.291554 9.292045 9.926809 5.609863 7.129708 25 C 4.977350 7.977261 8.988697 4.476081 6.116145 26 C 5.273584 2.369995 3.620765 2.360584 3.012925 27 C 6.427569 3.618454 2.346091 2.654439 3.657275 28 C 7.590284 4.070320 1.346332 4.037275 4.668801 29 C 7.835928 3.614001 2.350057 4.948441 5.139518 30 C 6.923991 2.343793 3.605867 4.797163 4.700762 31 C 5.610627 1.356952 4.059869 3.683418 3.672596 32 H 8.042917 6.912032 6.817567 4.792459 3.126637 33 H 6.810426 3.413760 5.071515 4.312555 2.133332 34 H 4.118735 4.772470 5.744965 0.977292 3.239727 35 H 2.847544 2.278039 6.220741 3.355054 4.117343 36 H 2.453638 7.246015 10.610097 6.049405 6.881873 37 H 4.423390 8.706397 11.363853 6.572718 7.289943 38 H 6.768911 10.780692 12.683216 7.976337 8.785506 39 H 7.115218 9.734285 9.769408 5.797222 7.455109 40 H 4.919303 7.364950 7.984190 3.631949 5.624755 41 H 6.569799 4.507247 2.584567 2.261076 3.778121 42 H 8.867532 4.502978 2.590885 5.991412 6.106860 43 H 7.360224 2.554600 4.506157 5.763608 5.426968 44 H 4.183780 2.295739 6.144387 3.359278 2.073744 45 H 3.538280 3.824624 6.766954 2.722055 2.044133 46 H 4.193677 4.642429 5.468627 2.623059 5.181056 47 H 3.433604 4.388197 6.570003 3.939739 5.961104 48 H 4.592892 3.472054 4.882129 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445799 6.432614 0.000000 9 N 9.149309 11.237348 7.628233 0.000000 10 C 1.317533 1.358382 5.739106 9.921199 0.000000 11 C 2.200627 1.319500 5.665809 11.311940 2.087752 12 C 2.439871 3.603095 3.364726 10.017429 3.477219 13 C 3.301303 4.419153 2.967140 9.999884 4.296953 14 C 4.615489 5.900657 2.476431 10.045377 5.733946 15 C 5.743536 6.938400 3.180562 10.374769 6.788716 16 C 4.729642 6.442589 1.300667 8.885577 5.999319 17 C 6.068871 8.068084 2.302819 7.749408 7.381009 18 C 5.264248 7.382527 1.381664 6.857067 6.567424 19 C 8.224958 10.370703 6.488140 1.157405 9.082150 20 C 5.637728 7.871340 2.467401 5.383580 6.859021 21 C 6.541298 8.786183 3.729549 4.825828 7.717209 22 C 7.255402 9.500449 4.874464 3.505107 8.323711 23 C 7.174418 9.384643 5.086544 2.591374 8.151779 24 C 6.358432 8.531386 4.254269 3.505654 7.340105 25 C 5.537617 7.736044 2.876124 4.827037 6.652842 26 C 4.023010 4.375543 4.426776 11.337376 4.657865 27 C 4.395464 4.489920 5.188276 11.514698 4.783513 28 C 5.476140 5.062849 6.534210 12.830028 5.627252 29 C 6.166180 5.513882 7.205032 13.913365 6.297153 30 C 5.907466 5.417150 6.681964 13.776651 6.201931 31 C 4.903041 4.865875 5.356564 12.553377 5.429970 32 H 2.098294 2.150995 6.361569 9.625208 1.081061 33 H 3.229553 2.145934 6.159747 12.257723 3.146797 34 H 3.250245 5.039387 1.919907 8.150983 4.393032 35 H 5.092201 6.131672 3.316638 10.936949 6.147866 36 H 6.943763 8.962624 3.345274 7.701461 8.240367 37 H 6.911966 9.107133 4.065518 5.629614 8.110938 38 H 8.082986 10.306134 5.830621 3.487294 9.118370 39 H 6.613936 8.678376 4.894424 3.488331 7.476796 40 H 5.132045 7.228499 2.532327 5.639995 6.226113 41 H 4.191011 4.563731 4.939639 10.716479 4.592855 42 H 7.111531 6.237770 8.277652 14.915630 7.120120 43 H 6.700911 6.082284 7.437738 14.683279 6.966994 44 H 3.266063 3.955203 4.073760 10.944570 4.121088 45 H 2.527294 4.182736 2.756294 9.189097 3.751292 46 H 5.641323 6.969581 3.005512 9.657263 6.671867 47 H 6.641895 7.926179 3.474316 10.554193 7.748348 48 H 6.090524 6.952421 4.187079 11.338841 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391014 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897814 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976852 2.526392 1.506938 2.481673 17 C 7.239207 4.809175 4.825257 3.916773 4.665022 18 C 6.686483 4.391028 4.274988 3.672851 4.350964 19 C 10.358533 8.947724 8.922371 8.919749 9.277916 20 C 7.391778 5.362249 5.284866 4.937151 5.489358 21 C 8.368559 6.395465 6.521921 6.142964 6.775329 22 C 9.240993 7.469348 7.586047 7.340181 7.892886 23 C 9.242403 7.658044 7.620107 7.538591 7.942893 24 C 8.367807 6.821707 6.596169 6.599908 6.886151 25 C 7.400116 5.630753 5.345075 5.240324 5.575290 26 C 3.313162 2.515603 1.525463 2.537329 2.997996 27 C 3.738894 3.583957 2.536365 3.621037 3.662658 28 C 4.396466 4.719064 3.806066 4.763655 4.651904 29 C 4.696316 5.076559 4.348408 5.118542 5.091855 30 C 4.359019 4.386289 3.844260 4.417085 4.634198 31 C 3.668923 3.103775 2.557281 3.122680 3.614922 32 H 3.131461 4.464034 5.221946 6.637958 7.639066 33 H 1.080374 2.860615 3.598076 4.874933 5.922492 34 H 4.402002 2.664059 1.930564 2.481861 3.077035 35 H 4.909907 2.738130 2.163833 1.091722 2.153310 36 H 8.162099 5.770312 5.884790 4.952559 5.661541 37 H 8.609048 6.547676 6.810588 6.305278 7.047591 38 H 10.072814 8.327297 8.545054 8.269004 8.869967 39 H 8.617832 7.278246 6.938125 7.076289 7.229237 40 H 6.859985 5.149734 4.633946 4.619286 4.804830 41 H 4.034816 3.830481 2.733433 3.865117 3.816601 42 H 5.526348 6.123513 5.431217 6.168416 6.054663 43 H 4.999491 5.062631 4.689744 5.088637 5.344960 44 H 2.720255 1.089659 2.184909 2.813073 4.225131 45 H 3.297629 1.089279 2.176735 2.737724 4.183440 46 H 6.079790 4.222639 2.784074 2.169349 1.091280 47 H 6.848224 4.710745 3.511995 2.171218 1.091845 48 H 5.884011 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717569 3.027137 2.500932 3.716509 1.399115 22 C 5.973060 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196334 4.265705 1.433969 2.792207 24 C 5.542407 4.933604 3.763196 2.452122 2.418947 25 C 4.161039 3.753898 2.487158 3.717370 1.398334 26 C 3.869691 6.254443 5.761902 10.288425 6.767350 27 C 4.877298 7.243256 6.561708 10.530329 7.377809 28 C 6.126836 8.530621 7.910373 11.865956 8.755127 29 C 6.576016 8.989334 8.553930 12.910051 9.549222 30 C 5.870151 8.219090 7.962903 12.722846 9.093088 31 C 4.531459 6.861646 6.611899 11.479232 7.764554 32 H 6.785713 7.984600 7.082770 8.880438 7.163831 33 H 5.739847 7.647288 7.230533 11.274166 8.085525 34 H 2.440572 4.189883 3.175284 7.094586 3.780696 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742033 2.723899 4.581611 2.158310 38 H 6.858795 5.066146 4.644137 2.672963 3.401452 39 H 6.184495 5.870672 4.631903 2.673274 3.401500 40 H 3.784568 4.022160 2.686851 4.590147 2.148079 41 H 4.899745 7.145535 6.290538 9.775021 6.920297 42 H 7.639172 10.054603 9.629456 13.928009 10.619019 43 H 6.510930 8.775448 8.659523 13.611431 9.864675 44 H 3.387557 5.160638 5.010424 9.858842 6.122922 45 H 2.569591 3.956123 3.547223 8.105879 4.479197 46 H 2.769332 4.791469 4.198186 8.597361 5.102167 47 H 2.685132 4.464759 4.392192 9.447956 5.588136 48 H 3.436935 5.698759 5.407201 10.257751 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070830 9.025838 7.925230 6.718586 27 C 8.702351 9.609268 9.365979 8.151930 7.069591 28 C 10.082454 10.990681 10.724887 9.489885 8.430603 29 C 10.839063 11.846244 11.706687 10.527063 9.387251 30 C 10.316607 11.422695 11.445188 10.360504 9.133008 31 C 8.963092 10.091955 10.173928 9.140502 7.882363 32 H 7.932022 8.370561 8.093674 7.335697 6.839943 33 H 9.088256 10.046409 10.107022 9.216775 8.168272 34 H 5.105094 5.995791 5.839290 4.726794 3.539107 35 H 6.797049 8.065455 8.393848 7.543033 6.170829 36 H 2.929238 4.246300 5.260326 5.271277 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263751 9.056422 8.681523 7.414565 6.433125 42 H 11.915776 12.912218 12.744276 11.544223 10.425865 43 H 11.040894 12.199064 12.305128 11.267118 10.007133 44 H 7.076817 8.229032 8.539984 7.771988 6.543493 45 H 5.409931 6.503113 6.797987 6.086280 4.904957 46 H 6.455285 7.444987 7.325310 6.172275 4.940616 47 H 6.782586 7.941467 8.097251 7.135675 5.821624 48 H 7.837336 8.942412 8.944933 7.838003 6.554862 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626318 5.613475 6.430395 7.190258 7.201239 33 H 3.165519 3.688694 4.093350 4.082887 3.605995 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762667 4.037394 4.989144 5.046243 4.094208 36 H 7.308989 8.318911 9.601049 10.029750 9.215686 37 H 8.331536 9.142538 10.508408 11.151101 10.504487 38 H 10.046121 10.630310 12.013473 12.839005 12.368971 39 H 8.149194 8.191939 9.477360 10.607108 10.581930 40 H 5.904993 6.139357 7.478312 8.484648 8.322844 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987983 4.920359 4.975480 4.040181 45 H 3.461002 4.488552 5.708031 6.129183 5.423437 46 H 3.319641 3.649070 4.727851 5.433583 5.217391 47 H 4.007877 4.724288 5.633893 5.957081 5.405071 48 H 2.671971 3.194766 3.927387 4.236571 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466838 0.000000 33 H 3.108910 4.161388 0.000000 34 H 4.434594 5.023630 4.981166 0.000000 35 H 2.827907 7.126653 4.780193 3.483848 0.000000 36 H 7.860911 8.795502 8.574447 5.230530 5.211481 37 H 9.129062 8.393123 9.261688 5.632876 6.806453 38 H 11.022806 9.123247 10.880944 7.017995 8.931548 39 H 9.437737 7.382241 9.493449 5.012836 8.081812 40 H 7.130767 6.479374 7.590667 2.756820 5.632941 41 H 3.363415 5.279283 4.251870 3.182747 4.521280 42 H 3.383811 7.968623 4.847235 6.933352 6.052420 43 H 2.132497 7.987027 4.103278 6.554115 4.562709 44 H 2.800019 5.158782 2.677962 3.644750 2.561297 45 H 4.098950 4.602355 3.784046 2.559309 3.028777 46 H 4.242228 7.415053 6.258982 2.653782 3.060115 47 H 4.428845 8.596128 6.840307 3.881959 2.514162 48 H 3.069509 7.887979 5.750321 3.754774 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744367 4.292300 4.950951 2.470217 0.000000 41 H 8.221483 8.815209 10.099824 7.351947 5.456930 42 H 11.091019 12.233356 13.910168 11.583260 9.503004 43 H 9.723183 11.144960 13.113469 11.541376 9.239346 44 H 6.056293 7.087372 9.032869 8.286867 6.107827 45 H 4.864585 5.513145 7.318943 6.656155 4.598771 46 H 5.799026 6.885479 8.468959 6.399538 4.061848 47 H 5.351728 6.963012 8.869587 7.555361 5.164383 48 H 6.691925 8.110867 9.929638 8.105649 5.719869 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974586 4.513880 0.000000 45 H 4.571384 7.186943 6.069500 1.770132 0.000000 46 H 3.490853 6.387302 6.050753 4.763301 4.411550 47 H 4.893556 6.870193 5.983267 4.909136 4.829104 48 H 3.557954 5.131635 4.544971 4.417828 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517711389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1619 1400. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000025 0.000000743 0.000000251 2 9 0.000000365 0.000001104 0.000000691 3 9 -0.000000305 0.000000393 -0.000000118 4 8 -0.000000144 -0.000000111 -0.000000059 5 7 0.000000789 -0.000000264 0.000000364 6 7 0.000000576 -0.000000395 0.000000147 7 7 0.000001289 -0.000000496 0.000000411 8 7 -0.000000212 0.000000080 -0.000000036 9 7 -0.000000628 -0.000002031 -0.000001264 10 6 0.000000948 -0.000000812 0.000000389 11 6 0.000000704 -0.000000202 0.000000671 12 6 0.000000483 0.000000114 0.000000359 13 6 0.000000096 0.000000448 0.000000095 14 6 -0.000000144 0.000000608 0.000000184 15 6 -0.000000609 0.000000853 -0.000000055 16 6 -0.000000211 0.000000447 -0.000000006 17 6 -0.000000054 0.000000250 0.000000008 18 6 -0.000000223 -0.000000121 -0.000000061 19 6 0.000000008 -0.000002013 -0.000000571 20 6 -0.000000201 -0.000000505 -0.000000322 21 6 -0.000000082 -0.000000642 -0.000000384 22 6 -0.000000280 -0.000001000 -0.000000478 23 6 -0.000000565 -0.000001228 -0.000000853 24 6 -0.000000497 -0.000001179 -0.000000998 25 6 -0.000000469 -0.000000782 -0.000000575 26 6 -0.000000069 0.000000584 0.000000208 27 6 -0.000000201 0.000000416 0.000000073 28 6 -0.000000257 0.000000584 0.000000214 29 6 -0.000000024 0.000000978 0.000000294 30 6 0.000000146 0.000001125 0.000000565 31 6 0.000000284 0.000000824 0.000000508 32 1 0.000000998 -0.000001092 0.000000181 33 1 0.000000934 0.000000198 0.000000597 34 1 -0.000000166 -0.000000105 -0.000000163 35 1 -0.000000033 0.000000955 0.000000361 36 1 -0.000000010 0.000000262 0.000000071 37 1 0.000000078 -0.000000460 -0.000000150 38 1 -0.000000021 -0.000001206 -0.000000490 39 1 -0.000000627 -0.000001419 -0.000000938 40 1 -0.000000543 -0.000000658 -0.000000570 41 1 -0.000000301 0.000000110 -0.000000181 42 1 -0.000000070 0.000001103 0.000000397 43 1 0.000000264 0.000001421 0.000000716 44 1 0.000000634 0.000000458 0.000000559 45 1 0.000000521 0.000000073 0.000000316 46 1 -0.000000782 0.000000554 -0.000000275 47 1 -0.000000772 0.000001029 -0.000000077 48 1 -0.000000642 0.000001007 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000622 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 0.000000084 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= -4.14D-11 DEPred=-3.92D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00225 0.00298 0.00364 0.00455 0.00800 Eigenvalues --- 0.00937 0.00992 0.01386 0.01400 0.01635 Eigenvalues --- 0.01815 0.01895 0.02035 0.02117 0.02124 Eigenvalues --- 0.02176 0.02185 0.02213 0.02217 0.02224 Eigenvalues --- 0.02238 0.02239 0.02246 0.02260 0.02265 Eigenvalues --- 0.02276 0.02296 0.02301 0.02325 0.02332 Eigenvalues --- 0.02476 0.02505 0.02537 0.03192 0.04383 Eigenvalues --- 0.04616 0.04921 0.05143 0.05408 0.05515 Eigenvalues --- 0.05604 0.05975 0.06243 0.06739 0.06936 Eigenvalues --- 0.07430 0.08337 0.08563 0.09567 0.12751 Eigenvalues --- 0.14991 0.15713 0.15732 0.15969 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16046 0.16066 0.16151 0.16973 0.17264 Eigenvalues --- 0.18711 0.19359 0.20952 0.22035 0.22180 Eigenvalues --- 0.22392 0.23005 0.23235 0.23316 0.23677 Eigenvalues --- 0.23985 0.24147 0.24579 0.24831 0.24986 Eigenvalues --- 0.24994 0.25117 0.25672 0.25856 0.26169 Eigenvalues --- 0.27450 0.29085 0.29578 0.30163 0.30400 Eigenvalues --- 0.31366 0.32940 0.34012 0.34567 0.34649 Eigenvalues --- 0.34707 0.34894 0.34966 0.35068 0.35489 Eigenvalues --- 0.35535 0.35568 0.35581 0.35602 0.35627 Eigenvalues --- 0.35790 0.35925 0.36058 0.36232 0.36374 Eigenvalues --- 0.38414 0.40429 0.40954 0.42294 0.42758 Eigenvalues --- 0.43262 0.43622 0.45676 0.46093 0.46801 Eigenvalues --- 0.47019 0.47091 0.47273 0.47430 0.47822 Eigenvalues --- 0.48231 0.48601 0.49586 0.51003 0.52106 Eigenvalues --- 0.52613 0.53148 0.54044 0.55788 0.60022 Eigenvalues --- 0.64513 0.66729 1.30819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.49466733D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25475960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45791 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08384 0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 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-3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.256394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926492 6.673699 2 9 0 -1.989212 10.819218 2.821658 3 9 0 2.367841 9.375984 -0.054667 4 8 0 1.084464 8.418412 4.470099 5 7 0 1.125799 11.197577 5.089232 6 7 0 2.143286 10.918591 5.935481 7 7 0 2.702008 12.623219 4.566736 8 7 0 -0.492364 7.381509 6.489985 9 7 0 3.769338 4.254606 11.990012 10 6 0 3.060255 11.796757 5.583506 11 6 0 1.480100 12.213163 4.284111 12 6 0 -0.101844 10.427976 5.115936 13 6 0 -0.055079 9.191367 4.179759 14 6 0 -1.351203 8.339290 4.373913 15 6 0 -1.368985 7.117960 3.444005 16 6 0 -1.478374 7.879599 5.803380 17 6 0 -2.193843 7.228712 8.034198 18 6 0 -0.874540 7.012733 7.765500 19 6 0 2.985404 4.722420 11.278547 20 6 0 0.121014 6.429785 8.682256 21 6 0 -0.114434 6.371368 10.060180 22 6 0 0.818253 5.810037 10.914137 23 6 0 2.013890 5.301778 10.397200 24 6 0 2.264377 5.361749 9.023711 25 6 0 1.322438 5.922259 8.177939 26 6 0 0.069883 9.649343 2.730041 27 6 0 1.179066 9.294875 1.966317 28 6 0 1.283557 9.734268 0.658472 29 6 0 0.320784 10.524742 0.057927 30 6 0 -0.791030 10.885611 0.808372 31 6 0 -0.892845 10.445706 2.114700 32 1 0 4.018822 11.848170 6.080697 33 1 0 0.824995 12.618450 3.526623 34 1 0 0.912619 7.973345 5.323026 35 1 0 -2.207694 8.974818 4.140707 36 1 0 -2.744103 7.002940 8.934818 37 1 0 -1.027492 6.782187 10.475311 38 1 0 0.628940 5.770860 11.980392 39 1 0 3.191616 4.967501 8.624530 40 1 0 1.511169 5.963388 7.112484 41 1 0 1.954062 8.677426 2.399063 42 1 0 0.441170 10.847233 -0.969024 43 1 0 -1.579484 11.502562 0.394489 44 1 0 -0.929788 11.081053 4.841427 45 1 0 -0.240003 10.104721 6.146930 46 1 0 -0.486879 6.499187 3.616920 47 1 0 -2.259986 6.514153 3.627471 48 1 0 -1.377271 7.427910 2.397755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917713 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647789 4.234230 4.799740 0.000000 5 N 5.481989 3.871478 5.596478 2.847594 0.000000 6 N 5.977108 5.175260 6.189664 3.085343 1.352498 7 N 7.665619 5.320457 5.658054 4.506239 2.188582 8 N 2.551361 5.245475 7.415603 2.764325 4.375264 9 N 9.342019 12.661507 13.163093 9.005273 10.139720 10 C 7.254566 5.837851 6.174834 4.068985 2.084573 11 C 6.630300 4.014720 5.259531 3.819850 1.343564 12 C 4.117848 2.996488 5.825905 2.421318 1.449174 13 C 4.045179 2.869705 4.882109 1.407236 2.499299 14 C 2.847118 2.994427 5.875232 2.438849 3.849288 15 C 3.697806 3.804117 5.594931 2.960313 5.057073 16 C 1.734565 4.218172 7.165839 2.938723 4.277932 17 C 1.718387 6.332787 9.531500 4.986531 5.953549 18 C 2.540037 6.338249 8.789369 4.083295 5.355062 19 C 8.187406 11.551481 12.266979 7.976773 9.148411 20 C 3.984808 7.620156 9.490108 4.756589 6.054028 21 C 4.699683 8.700250 10.839720 6.072623 7.038522 22 C 6.072289 9.922801 11.637520 6.957020 7.940384 23 C 6.758192 10.190967 11.223456 6.760752 7.982711 24 C 6.291552 9.292064 9.926819 5.609882 7.129753 25 C 4.977347 7.977279 8.988709 4.476102 6.116188 26 C 5.273577 2.369995 3.620764 2.360585 3.012933 27 C 6.427567 3.618454 2.346091 2.654441 3.657281 28 C 7.590283 4.070320 1.346331 4.037278 4.668810 29 C 7.835925 3.614001 2.350056 4.948443 5.139531 30 C 6.923983 2.343793 3.605867 4.797164 4.700778 31 C 5.610618 1.356953 4.059869 3.683418 3.672611 32 H 8.042859 6.912058 6.817634 4.792465 3.126637 33 H 6.810418 3.413792 5.071450 4.312515 2.133332 34 H 4.118726 4.772469 5.744967 0.977292 3.239719 35 H 2.847543 2.278033 6.220741 3.355054 4.117346 36 H 2.453639 7.246003 10.610097 6.049397 6.881835 37 H 4.423393 8.706373 11.363825 6.572684 7.289869 38 H 6.768914 10.780679 12.683191 7.976311 8.785455 39 H 7.115214 9.734315 9.769431 5.797256 7.455185 40 H 4.919298 7.364980 7.984219 3.631999 5.624837 41 H 6.569798 4.507246 2.584567 2.261079 3.778120 42 H 8.867529 4.502978 2.590885 5.991415 6.106874 43 H 7.360215 2.554601 4.506157 5.763609 5.426986 44 H 4.183766 2.295736 6.144375 3.359278 2.073746 45 H 3.538238 3.824614 6.766957 2.722060 2.044132 46 H 4.193696 4.642425 5.468632 2.623062 5.181052 47 H 3.433634 4.388193 6.570008 3.939742 5.961103 48 H 4.592909 3.472051 4.882134 3.366874 5.264959 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432606 0.000000 9 N 9.149321 11.237344 7.628233 0.000000 10 C 1.317533 1.358382 5.739096 9.921198 0.000000 11 C 2.200626 1.319500 5.665807 11.311947 2.087753 12 C 2.439870 3.603095 3.364740 10.017458 3.477219 13 C 3.301314 4.419150 2.967144 9.999892 4.296961 14 C 4.615489 5.900656 2.476430 10.045375 5.733948 15 C 5.743543 6.938399 3.180552 10.374748 6.788724 16 C 4.729624 6.442578 1.300667 8.885577 5.999302 17 C 6.068815 8.068046 2.302819 7.749407 7.380954 18 C 5.264216 7.382502 1.381664 6.857067 6.567389 19 C 8.224965 10.370696 6.488140 1.157405 9.082144 20 C 5.637706 7.871318 2.467400 5.383580 6.858993 21 C 6.541228 8.786120 3.729545 4.825828 7.717130 22 C 7.255347 9.500394 4.874461 3.505107 8.323642 23 C 7.174417 9.384632 5.086543 2.591374 8.151766 24 C 6.358484 8.531418 4.254272 3.505655 7.340148 25 C 5.537665 7.736075 2.876128 4.827037 6.652880 26 C 4.023038 4.375554 4.426778 11.337381 4.657894 27 C 4.395502 4.489922 5.188276 11.514699 4.783549 28 C 5.476183 5.062861 6.534210 12.830027 5.627297 29 C 6.166220 5.513909 7.205032 13.913367 6.297202 30 C 5.907499 5.417185 6.681964 13.776656 6.201975 31 C 4.903069 4.865903 5.356566 12.553384 5.430005 32 H 2.098294 2.150995 6.361554 9.625199 1.081061 33 H 3.229552 2.145934 6.159748 12.257732 3.146797 34 H 3.250249 5.039367 1.919906 8.150986 4.393026 35 H 5.092200 6.131681 3.316639 10.936952 6.147870 36 H 6.943696 8.962578 3.345274 7.701459 8.240300 37 H 6.911855 9.107035 4.065511 5.629615 8.110817 38 H 8.082903 10.306053 5.830616 3.487294 9.118272 39 H 6.614034 8.678446 4.894428 3.488332 7.476886 40 H 5.132148 7.228574 2.532334 5.639996 6.226206 41 H 4.191048 4.563718 4.939639 10.716477 4.592883 42 H 7.111574 6.237800 8.277652 14.915631 7.120172 43 H 6.700942 6.082326 7.437739 14.683287 6.967038 44 H 3.266058 3.955208 4.073783 10.944608 4.121087 45 H 2.527284 4.182735 2.756311 9.189139 3.751285 46 H 5.641332 6.969571 3.005499 9.657236 6.671871 47 H 6.641897 7.926177 3.474303 10.554165 7.748351 48 H 6.090540 6.952426 4.187070 11.338820 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391006 1.551715 0.000000 14 C 4.799087 2.544426 1.563223 0.000000 15 C 5.897809 3.918827 2.562556 1.535152 0.000000 16 C 5.462648 2.976851 2.526391 1.506938 2.481674 17 C 7.239183 4.809159 4.825250 3.916773 4.665033 18 C 6.686470 4.391029 4.274986 3.672850 4.350962 19 C 10.358538 8.947751 8.922377 8.919746 9.277896 20 C 7.391769 5.362260 5.284867 4.937149 5.489348 21 C 8.368517 6.395449 6.521907 6.142959 6.775327 22 C 9.240959 7.469342 7.586037 7.340176 7.892879 23 C 9.242404 7.658066 7.620112 7.538588 7.942876 24 C 8.367842 6.821757 6.596190 6.599909 6.886125 25 C 7.400150 5.630802 5.345097 5.240325 5.575266 26 C 3.313159 2.515603 1.525463 2.537329 2.997996 27 C 3.738876 3.583957 2.536365 3.621038 3.662660 28 C 4.396454 4.719063 3.806067 4.763657 4.651907 29 C 4.696319 5.076558 4.348408 5.118542 5.091857 30 C 4.359036 4.386287 3.844260 4.417083 4.634197 31 C 3.668940 3.103774 2.557281 3.122679 3.614921 32 H 3.131462 4.464034 5.221957 6.637960 7.639076 33 H 1.080374 2.860616 3.598057 4.874930 5.922479 34 H 4.401981 2.664064 1.930564 2.481858 3.077030 35 H 4.909916 2.738129 2.163832 1.091722 2.153310 36 H 8.162070 5.770291 5.884781 4.952560 5.661555 37 H 8.608977 6.547634 6.810559 6.305269 7.047597 38 H 10.072760 8.327276 8.545035 8.268997 8.869965 39 H 8.617897 7.278317 6.938160 7.076292 7.229204 40 H 6.860054 5.149811 4.633989 4.619291 4.804795 41 H 4.034785 3.830480 2.733433 3.865119 3.816605 42 H 5.526352 6.123510 5.431217 6.168416 6.054664 43 H 4.999517 5.062629 4.689744 5.088636 5.344959 44 H 2.720264 1.089659 2.184910 2.813080 4.225137 45 H 3.297632 1.089279 2.176735 2.737717 4.183436 46 H 6.079776 4.222640 2.784074 2.169349 1.091280 47 H 6.848222 4.710745 3.511995 2.171218 1.091845 48 H 5.884009 4.244481 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027141 2.500932 3.716510 1.399115 22 C 5.973058 4.402205 3.771729 2.451989 2.418993 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542409 4.933601 3.763196 2.452123 2.418946 25 C 4.161041 3.753893 2.487157 3.717370 1.398334 26 C 3.869691 6.254438 5.761901 10.288430 6.767350 27 C 4.877299 7.243254 6.561707 10.530329 7.377807 28 C 6.126837 8.530619 7.910372 11.865955 8.755125 29 C 6.576015 8.989331 8.553928 12.910052 9.549221 30 C 5.870149 8.219085 7.962901 12.722851 9.093088 31 C 4.531457 6.861640 6.611897 11.479238 7.764555 32 H 6.785692 7.984533 7.082725 8.880422 7.163791 33 H 5.739846 7.647280 7.230530 11.274173 8.085525 34 H 2.440569 4.189874 3.175279 7.094588 3.780693 35 H 2.120352 4.267125 4.331998 9.797955 5.703134 36 H 3.489485 1.079294 2.205146 6.597052 2.932779 37 H 4.820223 2.742042 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672964 3.401452 39 H 6.184497 5.870667 4.631903 2.673274 3.401501 40 H 3.784572 4.022153 2.686850 4.590148 2.148079 41 H 4.899747 7.145533 6.290536 9.775018 6.920294 42 H 7.639172 10.054601 9.629455 13.928009 10.619018 43 H 6.510928 8.775442 8.659522 13.611438 9.864676 44 H 3.387566 5.160636 5.010438 9.858877 6.122944 45 H 2.569583 3.956097 3.547224 8.105918 4.479214 46 H 2.769333 4.791480 4.198182 8.597335 5.102154 47 H 2.685133 4.464775 4.392190 9.447930 5.588124 48 H 3.436935 5.698768 5.407199 10.257732 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398249 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031813 9.070819 9.025841 7.925248 6.718604 27 C 8.702335 9.609254 9.365978 8.151944 7.069607 28 C 10.082439 10.990667 10.724886 9.489898 8.430617 29 C 10.839049 11.846232 11.706687 10.527076 9.387265 30 C 10.316594 11.422685 11.445191 10.360519 9.133024 31 C 8.963079 10.091946 10.173933 9.140520 7.882380 32 H 7.931925 8.370474 8.093651 7.335739 6.839979 33 H 9.088229 10.046387 10.107026 9.216806 8.168302 34 H 5.105075 5.995776 5.839290 4.726812 3.539129 35 H 6.797047 8.065454 8.393849 7.543038 6.170834 36 H 2.929247 4.246305 5.260325 5.271270 4.275219 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403526 3.868140 39 H 3.868061 3.403678 2.154331 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140580 1.082823 41 H 8.263733 9.056405 8.681519 7.414578 6.433141 42 H 11.915762 12.912205 12.744276 11.544235 10.425878 43 H 11.040883 12.199056 12.305132 11.267135 10.007148 44 H 7.076815 8.229038 8.540016 7.772042 6.543546 45 H 5.409918 6.503113 6.798021 6.086343 4.905018 46 H 6.455281 7.444976 7.325287 6.172242 4.940584 47 H 6.782590 7.941463 8.097228 7.135636 5.821586 48 H 7.837333 8.942404 8.944916 7.837979 6.554841 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389447 1.382164 32 H 5.626354 5.613524 6.430457 7.190321 7.201292 33 H 3.165491 3.688641 4.093296 4.082854 3.605989 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762666 4.037394 4.989144 5.046242 4.094206 36 H 7.308982 8.318907 9.601047 10.029746 9.215679 37 H 8.331508 9.142509 10.508381 11.151074 10.504462 38 H 10.046102 10.630287 12.013450 12.838984 12.368954 39 H 8.149224 8.191967 9.477385 10.607133 10.581957 40 H 5.905029 6.139391 7.478342 8.484676 8.322873 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739906 3.987975 4.920349 4.975468 4.040171 45 H 3.461001 4.488555 5.708032 6.129180 5.423432 46 H 3.319641 3.649073 4.727854 5.433584 5.217390 47 H 4.007878 4.724291 5.633897 5.957083 5.405071 48 H 2.671972 3.194770 3.927391 4.236573 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466878 0.000000 33 H 3.108910 4.161389 0.000000 34 H 4.434594 5.023627 4.981139 0.000000 35 H 2.827904 7.126656 4.780205 3.483846 0.000000 36 H 7.860903 8.795420 8.574438 5.230521 5.211481 37 H 9.129037 8.392979 9.261638 5.632844 6.806447 38 H 11.022789 9.123124 10.880907 7.017972 8.931545 39 H 9.437766 7.382341 9.493501 5.012868 8.081819 40 H 7.130799 6.479472 7.590723 2.756873 5.632948 41 H 3.363414 5.279326 4.251807 3.182749 4.521280 42 H 3.383811 7.968691 4.847203 6.933353 6.052418 43 H 2.132497 7.987079 4.103290 6.554115 4.562706 44 H 2.800012 5.158779 2.677977 3.644757 2.561304 45 H 4.098945 4.602346 3.784054 2.559320 3.028765 46 H 4.242226 7.415062 6.258957 2.653777 3.060115 47 H 4.428844 8.596132 6.840301 3.881954 2.514163 48 H 3.069508 7.888002 5.750306 3.754771 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708605 2.455976 0.000000 39 H 6.282679 4.951702 4.298198 0.000000 40 H 4.744356 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815179 10.099799 7.351974 5.456967 42 H 11.091016 12.233330 13.910147 11.583284 9.503031 43 H 9.723176 11.144936 13.113454 11.541403 9.239374 44 H 6.056286 7.087345 9.032863 8.286939 6.107902 45 H 4.864554 5.513099 7.318927 6.656240 4.598862 46 H 5.799040 6.885484 8.468954 6.399495 4.061802 47 H 5.351749 6.963031 8.869592 7.555309 5.164326 48 H 6.691937 8.110870 9.929633 8.105619 5.719840 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478744 5.974574 4.513870 0.000000 45 H 4.571389 7.186941 6.069492 1.770132 0.000000 46 H 3.490858 6.387304 6.050752 4.763305 4.411550 47 H 4.893560 6.870196 5.983266 4.909143 4.829097 48 H 3.557958 5.131637 4.544970 4.417830 4.744998 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724514 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516829348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3571. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3571. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000328 0.000000737 0.000000297 2 9 0.000000494 0.000001091 0.000000501 3 9 -0.000000150 0.000000314 -0.000000234 4 8 -0.000000051 -0.000000144 -0.000000111 5 7 0.000000679 0.000000457 -0.000000008 6 7 0.000000937 -0.000000504 0.000000837 7 7 0.000000646 0.000000040 0.000000831 8 7 -0.000000549 0.000000259 -0.000000285 9 7 -0.000000594 -0.000002002 -0.000001243 10 6 0.000001006 -0.000001568 -0.000000259 11 6 0.000001014 -0.000000486 0.000000431 12 6 0.000000451 -0.000000391 0.000000323 13 6 -0.000000287 0.000000760 0.000000010 14 6 -0.000000279 0.000000471 0.000000239 15 6 -0.000000520 0.000001072 0.000000107 16 6 0.000000677 0.000000342 0.000000241 17 6 -0.000000272 0.000000184 -0.000000121 18 6 0.000000056 0.000000011 -0.000000147 19 6 -0.000000239 -0.000001903 -0.000000783 20 6 -0.000000224 -0.000000566 -0.000000199 21 6 -0.000000108 -0.000000599 -0.000000569 22 6 0.000000038 -0.000001263 -0.000000631 23 6 -0.000000502 -0.000001247 -0.000000763 24 6 -0.000000503 -0.000001087 -0.000000657 25 6 -0.000000523 -0.000000800 -0.000000558 26 6 0.000000011 0.000000503 0.000000434 27 6 0.000000109 0.000000298 -0.000000163 28 6 -0.000000574 0.000000646 0.000000564 29 6 0.000000060 0.000000962 0.000000169 30 6 0.000000307 0.000001121 0.000000435 31 6 -0.000000146 0.000001117 0.000000747 32 1 0.000001027 -0.000001108 0.000000135 33 1 0.000000943 0.000000237 0.000000726 34 1 -0.000000112 -0.000000271 -0.000000132 35 1 -0.000000087 0.000000960 0.000000343 36 1 -0.000000015 0.000000209 0.000000112 37 1 0.000000011 -0.000000534 -0.000000155 38 1 -0.000000064 -0.000001267 -0.000000490 39 1 -0.000000644 -0.000001302 -0.000000908 40 1 -0.000000531 -0.000000515 -0.000000616 41 1 -0.000000290 0.000000059 -0.000000205 42 1 -0.000000096 0.000001096 0.000000444 43 1 0.000000266 0.000001433 0.000000752 44 1 0.000000605 0.000000520 0.000000468 45 1 0.000000563 0.000000141 0.000000478 46 1 -0.000000776 0.000000516 -0.000000285 47 1 -0.000000800 0.000000996 -0.000000072 48 1 -0.000000635 0.000001002 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000130 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 17 23 DE= 8.23D-11 DEPred=-4.26D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00186 0.00267 0.00321 0.00381 0.00797 Eigenvalues --- 0.00878 0.01035 0.01352 0.01487 0.01646 Eigenvalues --- 0.01817 0.01901 0.02046 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02227 Eigenvalues --- 0.02238 0.02240 0.02256 0.02263 0.02265 Eigenvalues --- 0.02281 0.02296 0.02300 0.02326 0.02334 Eigenvalues --- 0.02497 0.02509 0.02537 0.03200 0.04390 Eigenvalues --- 0.04654 0.04988 0.05168 0.05470 0.05518 Eigenvalues --- 0.05606 0.05995 0.06672 0.06748 0.07047 Eigenvalues --- 0.07445 0.08472 0.08553 0.09562 0.12748 Eigenvalues --- 0.15389 0.15747 0.15780 0.15979 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16049 0.16093 0.16173 0.17089 0.17396 Eigenvalues --- 0.18715 0.19481 0.20725 0.22035 0.22183 Eigenvalues --- 0.22460 0.22996 0.23306 0.23376 0.23687 Eigenvalues --- 0.24054 0.24131 0.24531 0.24858 0.24991 Eigenvalues --- 0.24994 0.25123 0.25673 0.25856 0.26278 Eigenvalues --- 0.27780 0.29226 0.29595 0.30198 0.30405 Eigenvalues --- 0.31680 0.32946 0.34064 0.34565 0.34688 Eigenvalues --- 0.34710 0.34918 0.35005 0.35092 0.35488 Eigenvalues --- 0.35538 0.35564 0.35582 0.35608 0.35636 Eigenvalues --- 0.35792 0.35926 0.36078 0.36255 0.36425 Eigenvalues --- 0.38539 0.40643 0.40790 0.42276 0.42769 Eigenvalues --- 0.43285 0.43828 0.45834 0.46102 0.46802 Eigenvalues --- 0.47032 0.47093 0.47320 0.47374 0.47870 Eigenvalues --- 0.48292 0.48590 0.49550 0.51191 0.52114 Eigenvalues --- 0.52691 0.53109 0.54032 0.55873 0.60056 Eigenvalues --- 0.64950 0.66874 1.31178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.18392499D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44029 0.55971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45791 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.348735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926474 6.673693 2 9 0 -1.989203 10.819232 2.821668 3 9 0 2.367834 9.375975 -0.054670 4 8 0 1.084461 8.418400 4.470094 5 7 0 1.125808 11.197571 5.089227 6 7 0 2.143312 10.918572 5.935453 7 7 0 2.702007 12.623220 4.566722 8 7 0 -0.492366 7.381512 6.489987 9 7 0 3.769342 4.254632 11.990025 10 6 0 3.060276 11.796741 5.583470 11 6 0 1.480094 12.213168 4.284114 12 6 0 -0.101833 10.427969 5.115942 13 6 0 -0.055078 9.191363 4.179760 14 6 0 -1.351206 8.339293 4.373915 15 6 0 -1.368995 7.117966 3.444004 16 6 0 -1.478376 7.879597 5.803380 17 6 0 -2.193851 7.228692 8.034192 18 6 0 -0.874545 7.012726 7.765500 19 6 0 2.985405 4.722439 11.278557 20 6 0 0.121010 6.429784 8.682257 21 6 0 -0.114452 6.371343 10.060178 22 6 0 0.818236 5.810018 10.914138 23 6 0 2.013889 5.301790 10.397207 24 6 0 2.264391 5.361785 9.023722 25 6 0 1.322450 5.922289 8.177947 26 6 0 0.069884 9.649343 2.730044 27 6 0 1.179063 9.294869 1.966317 28 6 0 1.283554 9.734265 0.658473 29 6 0 0.320786 10.524747 0.057932 30 6 0 -0.791024 10.885623 0.808380 31 6 0 -0.892840 10.445715 2.114708 32 1 0 4.018853 11.848145 6.080643 33 1 0 0.824974 12.618467 3.526646 34 1 0 0.912618 7.973334 5.323022 35 1 0 -2.207695 8.974824 4.140712 36 1 0 -2.744114 7.002913 8.934808 37 1 0 -1.027523 6.782137 10.475306 38 1 0 0.628912 5.770822 11.980390 39 1 0 3.191642 4.967562 8.624545 40 1 0 1.511192 5.963436 7.112495 41 1 0 1.954055 8.677413 2.399058 42 1 0 0.441172 10.847240 -0.969018 43 1 0 -1.579474 11.502580 0.394501 44 1 0 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6.332792 9.531499 4.986535 5.953567 18 C 2.540037 6.338250 8.789370 4.083298 5.355070 19 C 8.187407 11.551475 12.266981 7.976772 9.148401 20 C 3.984808 7.620155 9.490109 4.756590 6.054030 21 C 4.699682 8.700255 10.839728 6.072633 7.038542 22 C 6.072289 9.922802 11.637527 6.957028 7.940398 23 C 6.758193 10.190962 11.223457 6.760752 7.982705 24 C 6.291553 9.292053 9.926813 5.609871 7.129728 25 C 4.977348 7.977269 8.988702 4.476091 6.116164 26 C 5.273581 2.369995 3.620765 2.360584 3.012928 27 C 6.427568 3.618454 2.346091 2.654439 3.657278 28 C 7.590283 4.070320 1.346332 4.037275 4.668804 29 C 7.835927 3.614001 2.350057 4.948442 5.139522 30 C 6.923988 2.343793 3.605867 4.797164 4.700767 31 C 5.610623 1.356952 4.059869 3.683418 3.672601 32 H 8.042892 6.912041 6.817591 4.792460 3.126637 33 H 6.810421 3.413771 5.071489 4.312539 2.133332 34 H 4.118731 4.772470 5.744966 0.977292 3.239725 35 H 2.847543 2.278038 6.220741 3.355054 4.117345 36 H 2.453638 7.246010 10.610096 6.049401 6.881856 37 H 4.423392 8.706384 11.363839 6.572701 7.289906 38 H 6.768913 10.780684 12.683203 7.976324 8.785479 39 H 7.115216 9.734299 9.769419 5.797237 7.455143 40 H 4.919300 7.364965 7.984203 3.631973 5.624793 41 H 6.569798 4.507247 2.584567 2.261077 3.778122 42 H 8.867531 4.502978 2.590885 5.991413 6.106865 43 H 7.360221 2.554600 4.506157 5.763608 5.426973 44 H 4.183773 2.295737 6.144382 3.359278 2.073745 45 H 3.538262 3.824620 6.766955 2.722057 2.044133 46 H 4.193685 4.642429 5.468630 2.623060 5.181054 47 H 3.433617 4.388197 6.570005 3.939740 5.961103 48 H 4.592899 3.472054 4.882130 3.366870 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445796 6.432610 0.000000 9 N 9.149311 11.237343 7.628233 0.000000 10 C 1.317533 1.358382 5.739101 9.921195 0.000000 11 C 2.200627 1.319500 5.665808 11.311941 2.087753 12 C 2.439871 3.603095 3.364731 10.017439 3.477219 13 C 3.301307 4.419152 2.967142 9.999886 4.296955 14 C 4.615489 5.900656 2.476431 10.045376 5.733946 15 C 5.743538 6.938399 3.180558 10.374760 6.788718 16 C 4.729634 6.442584 1.300667 8.885577 5.999311 17 C 6.068847 8.068067 2.302819 7.749408 7.380986 18 C 5.264234 7.382516 1.381664 6.857067 6.567409 19 C 8.224958 10.370698 6.488140 1.157405 9.082145 20 C 5.637717 7.871330 2.467400 5.383580 6.859008 21 C 6.541264 8.786152 3.729547 4.825829 7.717172 22 C 7.255374 9.500421 4.874462 3.505107 8.323677 23 C 7.174415 9.384636 5.086544 2.591374 8.151771 24 C 6.358455 8.531401 4.254270 3.505655 7.340124 25 C 5.537639 7.736059 2.876126 4.827037 6.652859 26 C 4.023021 4.375546 4.426777 11.337377 4.657875 27 C 4.395478 4.489920 5.188275 11.514697 4.783526 28 C 5.476156 5.062852 6.534210 12.830026 5.627267 29 C 6.166195 5.513891 7.205032 13.913365 6.297170 30 C 5.907478 5.417162 6.681964 13.776652 6.201946 31 C 4.903051 4.865884 5.356565 12.553379 5.429982 32 H 2.098294 2.150995 6.361562 9.625201 1.081061 33 H 3.229553 2.145934 6.159746 12.257725 3.146797 34 H 3.250247 5.039379 1.919906 8.150984 4.393029 35 H 5.092201 6.131676 3.316638 10.936950 6.147867 36 H 6.943734 8.962604 3.345273 7.701461 8.240339 37 H 6.911913 9.107085 4.065514 5.629615 8.110881 38 H 8.082945 10.306093 5.830618 3.487294 9.118323 39 H 6.613980 8.678409 4.894426 3.488331 7.476836 40 H 5.132093 7.228535 2.532330 5.639996 6.226156 41 H 4.191026 4.563726 4.939639 10.716477 4.592865 42 H 7.111547 6.237780 8.277652 14.915629 7.120138 43 H 6.700922 6.082298 7.437739 14.683281 6.967009 44 H 3.266061 3.955205 4.073768 10.944584 4.121088 45 H 2.527289 4.182735 2.756300 9.189112 3.751289 46 H 5.641326 6.969576 3.005506 9.657252 6.671867 47 H 6.641895 7.926178 3.474311 10.554183 7.748348 48 H 6.090530 6.952422 4.187075 11.338832 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391010 1.551714 0.000000 14 C 4.799087 2.544426 1.563223 0.000000 15 C 5.897812 3.918826 2.562556 1.535152 0.000000 16 C 5.462651 2.976850 2.526391 1.506938 2.481674 17 C 7.239196 4.809167 4.825253 3.916773 4.665026 18 C 6.686476 4.391027 4.274987 3.672850 4.350963 19 C 10.358533 8.947733 8.922373 8.919748 9.277908 20 C 7.391773 5.362252 5.284866 4.937150 5.489354 21 C 8.368537 6.395454 6.521913 6.142961 6.775329 22 C 9.240974 7.469342 7.586041 7.340179 7.892883 23 C 9.242402 7.658051 7.620108 7.538590 7.942886 24 C 8.367822 6.821728 6.596178 6.599908 6.886140 25 C 7.400132 5.630774 5.345085 5.240325 5.575280 26 C 3.313160 2.515603 1.525463 2.537329 2.997996 27 C 3.738886 3.583957 2.536365 3.621038 3.662659 28 C 4.396460 4.719063 3.806066 4.763656 4.651906 29 C 4.696316 5.076558 4.348408 5.118543 5.091857 30 C 4.359023 4.386288 3.844260 4.417085 4.634199 31 C 3.668928 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464034 5.221950 6.637958 7.639069 33 H 1.080374 2.860615 3.598068 4.874932 5.922487 34 H 4.401994 2.664062 1.930564 2.481860 3.077032 35 H 4.909911 2.738130 2.163833 1.091722 2.153310 36 H 8.162086 5.770302 5.884786 4.952559 5.661547 37 H 8.609012 6.547653 6.810573 6.305273 7.047594 38 H 10.072785 8.327283 8.545044 8.269000 8.869967 39 H 8.617862 7.278277 6.938141 7.076290 7.229222 40 H 6.860018 5.149769 4.633966 4.619289 4.804814 41 H 4.034804 3.830481 2.733433 3.865118 3.816602 42 H 5.526348 6.123511 5.431217 6.168416 6.054664 43 H 4.999499 5.062630 4.689744 5.088638 5.344961 44 H 2.720259 1.089659 2.184909 2.813075 4.225133 45 H 3.297630 1.089279 2.176735 2.737722 4.183438 46 H 6.079784 4.222639 2.784074 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171218 1.091845 48 H 5.884009 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027139 2.500932 3.716510 1.399115 22 C 5.973059 4.402204 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161040 3.753895 2.487157 3.717370 1.398334 26 C 3.869691 6.254441 5.761901 10.288426 6.767349 27 C 4.877298 7.243255 6.561707 10.530328 7.377808 28 C 6.126836 8.530619 7.910372 11.865955 8.755125 29 C 6.576016 8.989333 8.553929 12.910051 9.549221 30 C 5.870150 8.219088 7.962902 12.722847 9.093088 31 C 4.531459 6.861644 6.611898 11.479233 7.764554 32 H 6.785704 7.984572 7.082751 8.880429 7.163813 33 H 5.739846 7.647284 7.230531 11.274167 8.085524 34 H 2.440570 4.189879 3.175282 7.094587 3.780695 35 H 2.120352 4.267124 4.331997 9.797954 5.703133 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820225 2.742038 2.723898 4.581611 2.158310 38 H 6.858793 5.066149 4.644137 2.672964 3.401452 39 H 6.184496 5.870670 4.631903 2.673274 3.401500 40 H 3.784570 4.022156 2.686850 4.590148 2.148079 41 H 4.899745 7.145533 6.290536 9.775019 6.920295 42 H 7.639172 10.054602 9.629456 13.928008 10.619018 43 H 6.510929 8.775446 8.659523 13.611433 9.864675 44 H 3.387560 5.160636 5.010428 9.858855 6.122929 45 H 2.569587 3.956111 3.547222 8.105893 4.479202 46 H 2.769332 4.791473 4.198184 8.597351 5.102161 47 H 2.685133 4.464766 4.392192 9.447947 5.588132 48 H 3.436935 5.698763 5.407200 10.257743 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031819 9.070823 9.025839 7.925238 6.718594 27 C 8.702343 9.609260 9.365977 8.151936 7.069598 28 C 10.082446 10.990673 10.724886 9.489890 8.430609 29 C 10.839055 11.846237 11.706686 10.527069 9.387258 30 C 10.316600 11.422689 11.445188 10.360510 9.133016 31 C 8.963085 10.091949 10.173929 9.140510 7.882371 32 H 7.931977 8.370520 8.093662 7.335715 6.839960 33 H 9.088241 10.046396 10.107022 9.216789 8.168286 34 H 5.105085 5.995783 5.839289 4.726802 3.539117 35 H 6.797047 8.065454 8.393848 7.543035 6.170832 36 H 2.929243 4.246303 5.260326 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263742 9.056413 8.681520 7.414571 6.433132 42 H 11.915769 12.912211 12.744275 11.544228 10.425871 43 H 11.040887 12.199059 12.305129 11.267125 10.007140 44 H 7.076812 8.229030 8.539995 7.772010 6.543515 45 H 5.409921 6.503109 6.797999 6.086306 4.904983 46 H 6.455284 7.444983 7.325301 6.172260 4.940602 47 H 6.782590 7.941467 8.097243 7.135659 5.821608 48 H 7.837335 8.942409 8.944926 7.837992 6.554853 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626331 5.613493 6.430417 7.190280 7.201258 33 H 3.165507 3.688673 4.093328 4.082872 3.605991 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762667 4.037394 4.989144 5.046243 4.094208 36 H 7.308986 8.318909 9.601047 10.029749 9.215683 37 H 8.331521 9.142523 10.508394 11.151087 10.504474 38 H 10.046110 10.630298 12.013461 12.838994 12.368961 39 H 8.149208 8.191952 9.477371 10.607120 10.581942 40 H 5.905010 6.139373 7.478326 8.484662 8.322858 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987980 4.920355 4.975475 4.040176 45 H 3.461001 4.488553 5.708031 6.129182 5.423435 46 H 3.319642 3.649072 4.727853 5.433585 5.217392 47 H 4.007878 4.724289 5.633895 5.957083 5.405073 48 H 2.671971 3.194767 3.927388 4.236573 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466852 0.000000 33 H 3.108908 4.161389 0.000000 34 H 4.434594 5.023629 4.981156 0.000000 35 H 2.827907 7.126654 4.780198 3.483847 0.000000 36 H 7.860907 8.795468 8.574442 5.230526 5.211481 37 H 9.129049 8.393057 9.261661 5.632861 6.806449 38 H 11.022796 9.123189 10.880923 7.017984 8.931546 39 H 9.437750 7.382286 9.493474 5.012851 8.081816 40 H 7.130783 6.479420 7.590694 2.756844 5.632944 41 H 3.363415 5.279299 4.251845 3.182748 4.521280 42 H 3.383811 7.968647 4.847221 6.933352 6.052420 43 H 2.132497 7.987045 4.103280 6.554115 4.562708 44 H 2.800016 5.158781 2.677968 3.644753 2.561300 45 H 4.098948 4.602352 3.784049 2.559314 3.028773 46 H 4.242229 7.415056 6.258972 2.653778 3.060115 47 H 4.428846 8.596128 6.840304 3.881956 2.514162 48 H 3.069510 7.887986 5.750315 3.754771 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708601 2.455975 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744361 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815194 10.099811 7.351959 5.456947 42 H 11.091018 12.233343 13.910156 11.583271 9.503017 43 H 9.723180 11.144947 13.113461 11.541388 9.239360 44 H 6.056288 7.087355 9.032862 8.286898 6.107860 45 H 4.864571 5.513120 7.318931 6.656192 4.598812 46 H 5.799032 6.885482 8.468957 6.399519 4.061827 47 H 5.351737 6.963022 8.869592 7.555339 5.164357 48 H 6.691930 8.110869 9.929636 8.105636 5.719856 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974581 4.513876 0.000000 45 H 4.571386 7.186942 6.069496 1.770132 0.000000 46 H 3.490855 6.387305 6.050755 4.763302 4.411550 47 H 4.893557 6.870195 5.983269 4.909139 4.829101 48 H 3.557954 5.131637 4.544973 4.417828 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518802111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000002 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2456 2213. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000080 0.000000710 0.000000239 2 9 0.000000390 0.000001109 0.000000653 3 9 -0.000000332 0.000000383 -0.000000107 4 8 -0.000000118 -0.000000103 -0.000000100 5 7 0.000000634 -0.000000196 0.000000375 6 7 0.000000804 -0.000000586 0.000000221 7 7 0.000001143 -0.000000527 0.000000542 8 7 -0.000000271 0.000000130 -0.000000069 9 7 -0.000000478 -0.000002098 -0.000001129 10 6 0.000000926 -0.000000768 0.000000198 11 6 0.000000870 -0.000000065 0.000000583 12 6 0.000000439 0.000000085 0.000000373 13 6 0.000000055 0.000000429 0.000000183 14 6 -0.000000162 0.000000636 0.000000178 15 6 -0.000000619 0.000000852 -0.000000045 16 6 -0.000000030 0.000000414 0.000000099 17 6 -0.000000064 0.000000212 0.000000025 18 6 -0.000000174 -0.000000069 -0.000000137 19 6 -0.000000445 -0.000001756 -0.000000981 20 6 -0.000000235 -0.000000513 -0.000000346 21 6 -0.000000085 -0.000000674 -0.000000339 22 6 -0.000000102 -0.000001141 -0.000000542 23 6 -0.000000404 -0.000001309 -0.000000746 24 6 -0.000000508 -0.000001131 -0.000000764 25 6 -0.000000409 -0.000000795 -0.000000548 26 6 -0.000000001 0.000000564 0.000000242 27 6 -0.000000120 0.000000354 0.000000017 28 6 -0.000000255 0.000000584 0.000000178 29 6 -0.000000020 0.000000971 0.000000311 30 6 0.000000181 0.000001132 0.000000533 31 6 0.000000114 0.000000943 0.000000497 32 1 0.000000985 -0.000001135 0.000000162 33 1 0.000000910 0.000000222 0.000000636 34 1 -0.000000165 -0.000000124 -0.000000155 35 1 -0.000000039 0.000000964 0.000000352 36 1 -0.000000033 0.000000232 0.000000088 37 1 0.000000038 -0.000000495 -0.000000154 38 1 -0.000000058 -0.000001232 -0.000000523 39 1 -0.000000644 -0.000001349 -0.000000935 40 1 -0.000000528 -0.000000608 -0.000000583 41 1 -0.000000303 0.000000090 -0.000000165 42 1 -0.000000064 0.000001101 0.000000405 43 1 0.000000273 0.000001430 0.000000737 44 1 0.000000649 0.000000464 0.000000556 45 1 0.000000515 0.000000061 0.000000339 46 1 -0.000000773 0.000000554 -0.000000270 47 1 -0.000000769 0.000001037 -0.000000072 48 1 -0.000000640 0.000001010 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 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= -4.41D-11 DEPred=-5.35D-11 R= 8.25D-01 Trust test= 8.25D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00230 0.00287 0.00318 0.00374 0.00768 Eigenvalues --- 0.00869 0.01000 0.01401 0.01449 0.01640 Eigenvalues --- 0.01815 0.01895 0.02034 0.02117 0.02125 Eigenvalues --- 0.02176 0.02186 0.02213 0.02222 0.02226 Eigenvalues --- 0.02238 0.02239 0.02251 0.02261 0.02265 Eigenvalues --- 0.02279 0.02297 0.02300 0.02329 0.02337 Eigenvalues --- 0.02492 0.02511 0.02538 0.03208 0.04389 Eigenvalues --- 0.04625 0.04917 0.05161 0.05409 0.05505 Eigenvalues --- 0.05602 0.05991 0.06484 0.06743 0.06969 Eigenvalues --- 0.07367 0.08384 0.08566 0.09525 0.12631 Eigenvalues --- 0.14696 0.15731 0.15798 0.15985 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16040 0.16075 0.16180 0.17086 0.17221 Eigenvalues --- 0.18628 0.19386 0.20895 0.22033 0.22232 Eigenvalues --- 0.22461 0.23003 0.23297 0.23334 0.23723 Eigenvalues --- 0.24145 0.24380 0.24542 0.24831 0.24977 Eigenvalues --- 0.24995 0.25111 0.25707 0.25870 0.26235 Eigenvalues --- 0.27651 0.29111 0.29586 0.30140 0.30400 Eigenvalues --- 0.31453 0.32953 0.34024 0.34551 0.34661 Eigenvalues --- 0.34710 0.34916 0.34946 0.35068 0.35488 Eigenvalues --- 0.35534 0.35570 0.35582 0.35601 0.35641 Eigenvalues --- 0.35794 0.35925 0.36063 0.36250 0.36368 Eigenvalues --- 0.38389 0.40519 0.40709 0.42306 0.42767 Eigenvalues --- 0.43336 0.43708 0.45768 0.46102 0.46854 Eigenvalues --- 0.46951 0.47155 0.47279 0.47454 0.47765 Eigenvalues --- 0.48234 0.48601 0.49545 0.51214 0.52062 Eigenvalues --- 0.52638 0.53155 0.54027 0.55875 0.60046 Eigenvalues --- 0.64790 0.66874 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.14543005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30279537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.013793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926443 6.673680 2 9 0 -1.989194 10.819247 2.821681 3 9 0 2.367821 9.375967 -0.054679 4 8 0 1.084458 8.418385 4.470086 5 7 0 1.125822 11.197559 5.089227 6 7 0 2.143338 10.918544 5.935434 7 7 0 2.702016 12.623213 4.566721 8 7 0 -0.492367 7.381515 6.489988 9 7 0 3.769348 4.254674 11.990042 10 6 0 3.060298 11.796716 5.583451 11 6 0 1.480098 12.213168 4.284125 12 6 0 -0.101822 10.427960 5.115947 13 6 0 -0.055077 9.191357 4.179759 14 6 0 -1.351209 8.339295 4.373915 15 6 0 -1.369010 7.117973 3.443997 16 6 0 -1.478379 7.879592 5.803378 17 6 0 -2.193861 7.228662 8.034180 18 6 0 -0.874550 7.012716 7.765496 19 6 0 2.985410 4.722471 11.278571 20 6 0 0.121006 6.429783 8.682258 21 6 0 -0.114467 6.371325 10.060175 22 6 0 0.818223 5.810010 10.914139 23 6 0 2.013891 5.301811 10.397216 24 6 0 2.264405 5.361823 9.023734 25 6 0 1.322461 5.922316 8.177955 26 6 0 0.069884 9.649342 2.730045 27 6 0 1.179056 9.294864 1.966312 28 6 0 1.283546 9.734264 0.658470 29 6 0 0.320782 10.524756 0.057935 30 6 0 -0.791022 10.885637 0.808389 31 6 0 -0.892836 10.445724 2.114715 32 1 0 4.018882 11.848111 6.080610 33 1 0 0.824968 12.618480 3.526673 34 1 0 0.912618 7.973324 5.323017 35 1 0 -2.207695 8.974833 4.140718 36 1 0 -2.744127 7.002871 8.934791 37 1 0 -1.027551 6.782097 10.475298 38 1 0 0.628889 5.770800 11.980389 39 1 0 3.191668 4.967622 8.624563 40 1 0 1.511213 5.963477 7.112505 41 1 0 1.954046 8.677399 2.399048 42 1 0 0.441167 10.847252 -0.969014 43 1 0 -1.579469 11.502602 0.394515 44 1 0 -0.929767 11.081041 4.841453 45 1 0 -0.239967 10.104698 6.146940 46 1 0 -0.486910 6.499187 3.616902 47 1 0 -2.260018 6.514174 3.627462 48 1 0 -1.377297 7.427931 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917734 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647799 4.234231 4.799737 0.000000 5 N 5.482033 3.871460 5.596474 2.847605 0.000000 6 N 5.977172 5.175242 6.189619 3.085331 1.352499 7 N 7.665664 5.320423 5.658058 4.506263 2.188582 8 N 2.551362 5.245471 7.415604 2.764323 4.375255 9 N 9.342021 12.661488 13.163101 9.005269 10.139681 10 C 7.254626 5.837823 6.174792 4.068986 2.084573 11 C 6.630334 4.014691 5.259561 3.819881 1.343563 12 C 4.117884 2.996487 5.825907 2.421319 1.449174 13 C 4.045193 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875229 2.438847 3.849289 15 C 3.697780 3.804121 5.594925 2.960310 5.057073 16 C 1.734566 4.218178 7.165837 2.938724 4.277941 17 C 1.718387 6.332798 9.531500 4.986540 5.953586 18 C 2.540037 6.338250 8.789372 4.083300 5.355073 19 C 8.187407 11.551465 12.266988 7.976770 9.148377 20 C 3.984808 7.620151 9.490112 4.756592 6.054024 21 C 4.699681 8.700253 10.839737 6.072642 7.038549 22 C 6.072288 9.922798 11.637537 6.957034 7.940397 23 C 6.758193 10.190953 11.223463 6.760751 7.982685 24 C 6.291554 9.292042 9.926814 5.609863 7.129693 25 C 4.977350 7.977260 8.988701 4.476081 6.116134 26 C 5.273587 2.369995 3.620765 2.360584 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668803 29 C 7.835930 3.614001 2.350057 4.948441 5.139519 30 C 6.923993 2.343793 3.605867 4.797163 4.700761 31 C 5.610631 1.356952 4.059869 3.683418 3.672595 32 H 8.042927 6.912030 6.817571 4.792458 3.126637 33 H 6.810436 3.413760 5.071525 4.312559 2.133332 34 H 4.118738 4.772470 5.744966 0.977292 3.239723 35 H 2.847544 2.278040 6.220741 3.355054 4.117343 36 H 2.453638 7.246017 10.610097 6.049408 6.881880 37 H 4.423390 8.706387 11.363851 6.572715 7.289930 38 H 6.768911 10.780682 12.683216 7.976334 8.785486 39 H 7.115218 9.734284 9.769415 5.797222 7.455094 40 H 4.919303 7.364953 7.984196 3.631952 5.624748 41 H 6.569799 4.507247 2.584567 2.261077 3.778124 42 H 8.867533 4.502978 2.590885 5.991413 6.106861 43 H 7.360227 2.554600 4.506157 5.763608 5.426967 44 H 4.183793 2.295735 6.144386 3.359279 2.073744 45 H 3.538291 3.824621 6.766956 2.722057 2.044133 46 H 4.193670 4.642429 5.468625 2.623059 5.181056 47 H 3.433593 4.388198 6.570001 3.939740 5.961104 48 H 4.592885 3.472055 4.882127 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432608 0.000000 9 N 9.149282 11.237319 7.628234 0.000000 10 C 1.317533 1.358382 5.739098 9.921168 0.000000 11 C 2.200627 1.319500 5.665803 11.311916 2.087752 12 C 2.439871 3.603095 3.364720 10.017414 3.477219 13 C 3.301302 4.419155 2.967138 9.999879 4.296953 14 C 4.615488 5.900658 2.476432 10.045378 5.733946 15 C 5.743535 6.938403 3.180569 10.374781 6.788717 16 C 4.729641 6.442590 1.300667 8.885577 5.999319 17 C 6.068876 8.068089 2.302819 7.749408 7.381015 18 C 5.264244 7.382524 1.381664 6.857067 6.567420 19 C 8.224933 10.370678 6.488141 1.157405 9.082122 20 C 5.637716 7.871329 2.467401 5.383580 6.859009 21 C 6.541283 8.786166 3.729548 4.825828 7.717193 22 C 7.255382 9.500428 4.874463 3.505107 8.323689 23 C 7.174396 9.384621 5.086544 2.591374 8.151755 24 C 6.358412 8.531368 4.254270 3.505655 7.340085 25 C 5.537602 7.736033 2.876126 4.827037 6.652827 26 C 4.023009 4.375546 4.426775 11.337373 4.657866 27 C 4.395464 4.489926 5.188276 11.514699 4.783516 28 C 5.476140 5.062856 6.534210 12.830029 5.627255 29 C 6.166180 5.513887 7.205032 13.913365 6.297155 30 C 5.907464 5.417153 6.681963 13.776647 6.201931 31 C 4.903040 4.865876 5.356563 12.553372 5.429970 32 H 2.098294 2.150995 6.361560 9.625173 1.081061 33 H 3.229553 2.145934 6.159742 12.257702 3.146797 34 H 3.250238 5.039384 1.919907 8.150981 4.393027 35 H 5.092200 6.131673 3.316637 10.936948 6.147866 36 H 6.943771 8.962631 3.345273 7.701461 8.240375 37 H 6.911953 9.107117 4.065515 5.629615 8.110923 38 H 8.082964 10.306109 5.830619 3.487294 9.118346 39 H 6.613916 8.678359 4.894426 3.488332 7.476774 40 H 5.132034 7.228493 2.532330 5.639996 6.226103 41 H 4.191013 4.563739 4.939640 10.716482 4.592859 42 H 7.111531 6.237775 8.277653 14.915630 7.120122 43 H 6.700910 6.082284 7.437737 14.683274 6.966993 44 H 3.266064 3.955202 4.073755 10.944555 4.121088 45 H 2.527295 4.182735 2.756286 9.189082 3.751292 46 H 5.641322 6.969584 3.005520 9.657280 6.671867 47 H 6.641894 7.926181 3.474323 10.554210 7.748348 48 H 6.090523 6.952423 4.187084 11.338853 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391017 1.551715 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897817 3.918826 2.562556 1.535152 0.000000 16 C 5.462655 2.976852 2.526392 1.506938 2.481673 17 C 7.239212 4.809180 4.825259 3.916772 4.665020 18 C 6.686480 4.391026 4.274988 3.672851 4.350968 19 C 10.358512 8.947710 8.922366 8.919750 9.277928 20 C 7.391768 5.362242 5.284864 4.937152 5.489365 21 C 8.368544 6.395454 6.521917 6.142963 6.775336 22 C 9.240974 7.469336 7.586042 7.340181 7.892894 23 C 9.242385 7.658031 7.620103 7.538592 7.942904 24 C 8.367793 6.821698 6.596167 6.599911 6.886162 25 C 7.400107 5.630746 5.345074 5.240327 5.575300 26 C 3.313166 2.515603 1.525463 2.537329 2.997996 27 C 3.738901 3.583958 2.536365 3.621037 3.662656 28 C 4.396473 4.719064 3.806066 4.763655 4.651903 29 C 4.696321 5.076559 4.348409 5.118542 5.091855 30 C 4.359021 4.386288 3.844260 4.417085 4.634198 31 C 3.668925 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464035 5.221946 6.637958 7.639066 33 H 1.080374 2.860614 3.598079 4.874935 5.922496 34 H 4.402000 2.664057 1.930564 2.481862 3.077039 35 H 4.909908 2.738129 2.163833 1.091722 2.153310 36 H 8.162106 5.770319 5.884793 4.952559 5.661538 37 H 8.609033 6.547666 6.810583 6.305275 7.047595 38 H 10.072792 8.327282 8.545048 8.269002 8.869975 39 H 8.617819 7.278238 6.938124 7.076293 7.229250 40 H 6.859981 5.149731 4.633948 4.619291 4.804841 41 H 4.034824 3.830482 2.733434 3.865116 3.816599 42 H 5.526353 6.123512 5.431217 6.168416 6.054662 43 H 4.999492 5.062629 4.689744 5.088638 5.344961 44 H 2.720253 1.089659 2.184909 2.813073 4.225131 45 H 3.297628 1.089279 2.176735 2.737723 4.183440 46 H 6.079793 4.222639 2.784074 2.169349 1.091280 47 H 6.848226 4.710745 3.511995 2.171219 1.091845 48 H 5.884014 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418947 25 C 4.161040 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288423 6.767349 27 C 4.877298 7.243257 6.561709 10.530330 7.377810 28 C 6.126836 8.530621 7.910374 11.865957 8.755128 29 C 6.576016 8.989335 8.553931 12.910051 9.549222 30 C 5.870151 8.219092 7.962903 12.722843 9.093087 31 C 4.531460 6.861648 6.611898 11.479227 7.764552 32 H 6.785712 7.984605 7.082765 8.880406 7.163818 33 H 5.739848 7.647293 7.230531 11.274147 8.085517 34 H 2.440573 4.189885 3.175285 7.094584 3.780696 35 H 2.120352 4.267124 4.331996 9.797952 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820226 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631904 2.673275 3.401500 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899745 7.145536 6.290539 9.775023 6.920298 42 H 7.639173 10.054604 9.629457 13.928009 10.619020 43 H 6.510930 8.775449 8.659523 13.611427 9.864673 44 H 3.387558 5.160645 5.010423 9.858828 6.122916 45 H 2.569591 3.956129 3.547220 8.105865 4.479189 46 H 2.769332 4.791467 4.198191 8.597377 5.102176 47 H 2.685132 4.464755 4.392197 9.447972 5.588144 48 H 3.436935 5.698757 5.407204 10.257763 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025836 7.925230 6.718587 27 C 8.702350 9.609267 9.365979 8.151932 7.069594 28 C 10.082453 10.990680 10.724888 9.489888 8.430606 29 C 10.839061 11.846242 11.706687 10.527065 9.387254 30 C 10.316602 11.422690 11.445185 10.360504 9.133010 31 C 8.963087 10.091949 10.173924 9.140501 7.882363 32 H 7.932005 8.370537 8.093647 7.335673 6.839926 33 H 9.088242 10.046391 10.107006 9.216764 8.168265 34 H 5.105093 5.995789 5.839288 4.726793 3.539107 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929240 4.246301 5.260326 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263751 9.056423 8.681525 7.414569 6.433129 42 H 11.915774 12.912216 12.744276 11.544226 10.425868 43 H 11.040888 12.199058 12.305124 11.267118 10.007134 44 H 7.076807 8.229019 8.539972 7.771979 6.543487 45 H 5.409920 6.503099 6.797974 6.086270 4.904949 46 H 6.455295 7.444999 7.325325 6.172290 4.940629 47 H 6.782595 7.941478 8.097265 7.135690 5.821636 48 H 7.837341 8.942420 8.944944 7.838014 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626318 5.613477 6.430398 7.190259 7.201239 33 H 3.165525 3.688703 4.093359 4.082894 3.606000 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037393 4.989144 5.046244 4.094209 36 H 7.308991 8.318912 9.601050 10.029751 9.215687 37 H 8.331530 9.142535 10.508405 11.151096 10.504480 38 H 10.046116 10.630308 12.013471 12.839000 12.368964 39 H 8.149195 8.191943 9.477365 10.607113 10.581932 40 H 5.904997 6.139362 7.478318 8.484654 8.322849 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987982 4.920358 4.975477 4.040178 45 H 3.461002 4.488553 5.708032 6.129182 5.423436 46 H 3.319641 3.649068 4.727849 5.433582 5.217391 47 H 4.007877 4.724286 5.633892 5.957081 5.405072 48 H 2.671970 3.194765 3.927386 4.236571 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466838 0.000000 33 H 3.108913 4.161388 0.000000 34 H 4.434594 5.023624 4.981166 0.000000 35 H 2.827908 7.126652 4.780195 3.483849 0.000000 36 H 7.860913 8.795510 8.574453 5.230533 5.211481 37 H 9.129055 8.393108 9.261673 5.632874 6.806447 38 H 11.022798 9.123221 10.880923 7.017992 8.931544 39 H 9.437738 7.382216 9.493439 5.012836 8.081814 40 H 7.130771 6.479362 7.590665 2.756822 5.632944 41 H 3.363415 5.279286 4.251879 3.182749 4.521279 42 H 3.383811 7.968624 4.847242 6.933353 6.052420 43 H 2.132497 7.987026 4.103280 6.554115 4.562710 44 H 2.800016 5.158782 2.677959 3.644748 2.561297 45 H 4.098948 4.602356 3.784044 2.559308 3.028775 46 H 4.242228 7.415053 6.258987 2.653787 3.060115 47 H 4.428846 8.596127 6.840310 3.881963 2.514162 48 H 3.069510 7.887979 5.750326 3.754778 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470217 0.000000 41 H 8.221484 8.815208 10.099824 7.351951 5.456936 42 H 11.091020 12.233352 13.910164 11.583265 9.503011 43 H 9.723184 11.144952 13.113461 11.541378 9.239351 44 H 6.056301 7.087361 9.032855 8.286859 6.107825 45 H 4.864592 5.513133 7.318928 6.656146 4.598767 46 H 5.799023 6.885486 8.468971 6.399555 4.061862 47 H 5.351722 6.963018 8.869599 7.555377 5.164395 48 H 6.691921 8.110870 9.929645 8.105663 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974584 4.513877 0.000000 45 H 4.571386 7.186942 6.069497 1.770132 0.000000 46 H 3.490851 6.387302 6.050754 4.763300 4.411551 47 H 4.893554 6.870193 5.983269 4.909136 4.829103 48 H 3.557952 5.131634 4.544972 4.417826 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518391568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000014 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 1319. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000122 0.000000727 0.000000242 2 9 0.000000392 0.000001078 0.000000634 3 9 -0.000000376 0.000000423 -0.000000069 4 8 -0.000000097 -0.000000069 -0.000000078 5 7 0.000000748 0.000000165 0.000000198 6 7 0.000000855 -0.000000629 0.000000357 7 7 0.000000808 -0.000000556 0.000000303 8 7 -0.000000196 0.000000057 -0.000000221 9 7 -0.000000409 -0.000002169 -0.000001076 10 6 0.000000895 -0.000000858 0.000000463 11 6 0.000001011 -0.000000110 0.000000450 12 6 0.000000397 -0.000000017 0.000000410 13 6 0.000000035 0.000000444 0.000000153 14 6 -0.000000180 0.000000572 0.000000258 15 6 -0.000000596 0.000000875 -0.000000029 16 6 -0.000000265 0.000000450 0.000000042 17 6 -0.000000283 0.000000344 0.000000121 18 6 -0.000000140 -0.000000070 -0.000000253 19 6 -0.000000773 -0.000001544 -0.000001265 20 6 -0.000000212 -0.000000522 -0.000000207 21 6 -0.000000108 -0.000000654 -0.000000241 22 6 0.000000126 -0.000001183 -0.000000647 23 6 -0.000000289 -0.000001395 -0.000000640 24 6 -0.000000555 -0.000001201 -0.000000532 25 6 -0.000000257 -0.000000862 -0.000000590 26 6 0.000000012 0.000000551 0.000000242 27 6 -0.000000107 0.000000381 -0.000000025 28 6 -0.000000204 0.000000552 0.000000167 29 6 -0.000000032 0.000000971 0.000000329 30 6 0.000000190 0.000001107 0.000000487 31 6 0.000000074 0.000000955 0.000000558 32 1 0.000001019 -0.000001104 0.000000197 33 1 0.000000994 0.000000158 0.000000708 34 1 -0.000000181 -0.000000122 -0.000000141 35 1 -0.000000019 0.000000956 0.000000340 36 1 -0.000000016 0.000000238 0.000000102 37 1 0.000000051 -0.000000461 -0.000000164 38 1 -0.000000076 -0.000001200 -0.000000534 39 1 -0.000000691 -0.000001369 -0.000000963 40 1 -0.000000561 -0.000000629 -0.000000624 41 1 -0.000000291 0.000000114 -0.000000145 42 1 -0.000000065 0.000001101 0.000000410 43 1 0.000000261 0.000001421 0.000000728 44 1 0.000000649 0.000000486 0.000000562 45 1 0.000000526 0.000000022 0.000000358 46 1 -0.000000786 0.000000548 -0.000000282 47 1 -0.000000763 0.000001035 -0.000000077 48 1 -0.000000640 0.000000995 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002169 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000079 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 25 DE= 1.27D-11 DEPred=-9.01D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00296 0.00370 0.00417 0.00730 Eigenvalues --- 0.00882 0.01000 0.01404 0.01427 0.01634 Eigenvalues --- 0.01817 0.01900 0.02035 0.02116 0.02124 Eigenvalues --- 0.02176 0.02185 0.02213 0.02220 0.02226 Eigenvalues --- 0.02235 0.02239 0.02250 0.02261 0.02265 Eigenvalues --- 0.02278 0.02297 0.02300 0.02326 0.02341 Eigenvalues --- 0.02497 0.02512 0.02540 0.03203 0.04387 Eigenvalues --- 0.04618 0.04924 0.05148 0.05396 0.05516 Eigenvalues --- 0.05605 0.05995 0.06389 0.06739 0.07002 Eigenvalues --- 0.07392 0.08360 0.08558 0.09517 0.12673 Eigenvalues --- 0.14737 0.15741 0.15804 0.15984 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16015 Eigenvalues --- 0.16033 0.16070 0.16187 0.17056 0.17274 Eigenvalues --- 0.18648 0.19375 0.20939 0.22035 0.22211 Eigenvalues --- 0.22685 0.23007 0.23259 0.23337 0.23690 Eigenvalues --- 0.24143 0.24303 0.24548 0.24831 0.24979 Eigenvalues --- 0.24996 0.25082 0.25704 0.25866 0.26240 Eigenvalues --- 0.27560 0.29105 0.29567 0.30109 0.30361 Eigenvalues --- 0.31408 0.32954 0.34014 0.34535 0.34658 Eigenvalues --- 0.34706 0.34923 0.34935 0.35067 0.35489 Eigenvalues --- 0.35533 0.35571 0.35584 0.35604 0.35652 Eigenvalues --- 0.35794 0.35919 0.36059 0.36246 0.36397 Eigenvalues --- 0.38453 0.40380 0.40605 0.42398 0.42763 Eigenvalues --- 0.43297 0.43655 0.45861 0.46110 0.46861 Eigenvalues --- 0.46909 0.47125 0.47278 0.47455 0.47630 Eigenvalues --- 0.48241 0.48602 0.49499 0.51290 0.52107 Eigenvalues --- 0.52639 0.53194 0.54006 0.55872 0.60051 Eigenvalues --- 0.64838 0.66933 1.30971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.23392044D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25565090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 0.00001 0.00001 1.27114 D6 -0.83631 0.00000 0.00000 0.00001 0.00001 -0.83630 D7 -2.93514 -0.00000 0.00000 0.00001 0.00001 -2.93512 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 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-3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.385706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926486 6.673698 2 9 0 -1.989208 10.819222 2.821662 3 9 0 2.367841 9.375981 -0.054666 4 8 0 1.084464 8.418408 4.470098 5 7 0 1.125802 11.197579 5.089227 6 7 0 2.143300 10.918588 5.935463 7 7 0 2.701999 12.623230 4.566725 8 7 0 -0.492364 7.381510 6.489987 9 7 0 3.769335 4.254608 11.990017 10 6 0 3.060262 11.796760 5.583483 11 6 0 1.480090 12.213172 4.284110 12 6 0 -0.101839 10.427974 5.115940 13 6 0 -0.055077 9.191365 4.179761 14 6 0 -1.351202 8.339291 4.373915 15 6 0 -1.368986 7.117962 3.444006 16 6 0 -1.478374 7.879599 5.803381 17 6 0 -2.193846 7.228705 8.034197 18 6 0 -0.874541 7.012730 7.765501 19 6 0 2.985401 4.722421 11.278551 20 6 0 0.121012 6.429783 8.682257 21 6 0 -0.114439 6.371361 10.060180 22 6 0 0.818247 5.810030 10.914138 23 6 0 2.013888 5.301778 10.397203 24 6 0 2.264378 5.361754 9.023715 25 6 0 1.322440 5.922263 8.177942 26 6 0 0.069885 9.649343 2.730043 27 6 0 1.179067 9.294873 1.966319 28 6 0 1.283558 9.734267 0.658474 29 6 0 0.320787 10.524743 0.057930 30 6 0 -0.791026 10.885614 0.808376 31 6 0 -0.892842 10.445708 2.114704 32 1 0 4.018835 11.848172 6.080663 33 1 0 0.824975 12.618463 3.526633 34 1 0 0.912620 7.973341 5.323026 35 1 0 -2.207693 8.974820 4.140709 36 1 0 -2.744107 7.002930 8.934815 37 1 0 -1.027500 6.782175 10.475311 38 1 0 0.628932 5.770849 11.980392 39 1 0 3.191620 4.967511 8.624535 40 1 0 1.511173 5.963396 7.112487 41 1 0 1.954062 8.677422 2.399063 42 1 0 0.441173 10.847235 -0.969021 43 1 0 -1.579479 11.502567 0.394494 44 1 0 -0.929786 11.081048 4.841435 45 1 0 -0.239991 10.104717 6.146934 46 1 0 -0.486881 6.499187 3.616921 47 1 0 -2.259989 6.514156 3.627471 48 1 0 -1.377271 7.427912 2.397756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917716 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647791 4.234231 4.799739 0.000000 5 N 5.481997 3.871471 5.596474 2.847599 0.000000 6 N 5.977125 5.175253 6.189644 3.085341 1.352499 7 N 7.665627 5.320442 5.658051 4.506250 2.188581 8 N 2.551362 5.245475 7.415603 2.764325 4.375268 9 N 9.342019 12.661505 13.163093 9.005272 10.139724 10 C 7.254581 5.837840 6.174815 4.068988 2.084573 11 C 6.630304 4.014708 5.259537 3.819862 1.343564 12 C 4.117853 2.996489 5.825905 2.421318 1.449174 13 C 4.045180 2.869705 4.882109 1.407236 2.499299 14 C 2.847118 2.994428 5.875231 2.438848 3.849289 15 C 3.697803 3.804118 5.594930 2.960311 5.057073 16 C 1.734565 4.218173 7.165839 2.938723 4.277936 17 C 1.718387 6.332788 9.531500 4.986532 5.953559 18 C 2.540037 6.338249 8.789369 4.083296 5.355070 19 C 8.187405 11.551479 12.266980 7.976773 9.148415 20 C 3.984808 7.620156 9.490108 4.756590 6.054035 21 C 4.699683 8.700251 10.839722 6.072626 7.038533 22 C 6.072289 9.922801 11.637522 6.957022 7.940394 23 C 6.758192 10.190966 11.223457 6.760753 7.982717 24 C 6.291552 9.292062 9.926819 5.609880 7.129755 25 C 4.977347 7.977277 8.988708 4.476101 6.116190 26 C 5.273578 2.369995 3.620764 2.360585 3.012929 27 C 6.427567 3.618454 2.346091 2.654440 3.657278 28 C 7.590283 4.070320 1.346331 4.037277 4.668805 29 C 7.835925 3.614001 2.350056 4.948442 5.139524 30 C 6.923985 2.343793 3.605867 4.797164 4.700770 31 C 5.610619 1.356952 4.059869 3.683418 3.672604 32 H 8.042877 6.912047 6.817607 4.792466 3.126637 33 H 6.810415 3.413777 5.071472 4.312531 2.133332 34 H 4.118728 4.772469 5.744967 0.977292 3.239725 35 H 2.847543 2.278034 6.220741 3.355054 4.117345 36 H 2.453639 7.246006 10.610097 6.049399 6.881847 37 H 4.423393 8.706375 11.363828 6.572688 7.289883 38 H 6.768913 10.780680 12.683194 7.976314 8.785467 39 H 7.115215 9.734312 9.769430 5.797253 7.455183 40 H 4.919298 7.364977 7.984216 3.631994 5.624834 41 H 6.569798 4.507246 2.584567 2.261078 3.778119 42 H 8.867530 4.502978 2.590885 5.991414 6.106867 43 H 7.360217 2.554600 4.506157 5.763608 5.426977 44 H 4.183765 2.295737 6.144380 3.359278 2.073745 45 H 3.538249 3.824619 6.766956 2.722058 2.044133 46 H 4.193692 4.642427 5.468632 2.623061 5.181054 47 H 3.433629 4.388194 6.570006 3.939741 5.961103 48 H 4.592906 3.472052 4.882132 3.366871 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445801 6.432614 0.000000 9 N 9.149330 11.237362 7.628232 0.000000 10 C 1.317533 1.358382 5.739106 9.921215 0.000000 11 C 2.200627 1.319500 5.665812 11.311957 2.087753 12 C 2.439871 3.603095 3.364737 10.017453 3.477219 13 C 3.301310 4.419152 2.967144 9.999890 4.296959 14 C 4.615491 5.900657 2.476430 10.045374 5.733948 15 C 5.743542 6.938400 3.180553 10.374750 6.788722 16 C 4.729633 6.442583 1.300667 8.885577 5.999310 17 C 6.068835 8.068058 2.302819 7.749406 7.380974 18 C 5.264232 7.382515 1.381664 6.857066 6.567406 19 C 8.224975 10.370714 6.488139 1.157405 9.082162 20 C 5.637722 7.871333 2.467400 5.383579 6.859011 21 C 6.541250 8.786139 3.729546 4.825828 7.717156 22 C 7.255367 9.500414 4.874461 3.505107 8.323668 23 C 7.174429 9.384649 5.086544 2.591373 8.151785 24 C 6.358489 8.531431 4.254272 3.505654 7.340159 25 C 5.537670 7.736086 2.876128 4.827037 6.652891 26 C 4.023027 4.375549 4.426778 11.337380 4.657883 27 C 4.395486 4.489921 5.188276 11.514699 4.783535 28 C 5.476165 5.062855 6.534210 12.830027 5.627278 29 C 6.166203 5.513896 7.205032 13.913367 6.297181 30 C 5.907485 5.417169 6.681964 13.776655 6.201956 31 C 4.903057 4.865890 5.356565 12.553383 5.429991 32 H 2.098294 2.150995 6.361566 9.625223 1.081061 33 H 3.229553 2.145934 6.159750 12.257739 3.146797 34 H 3.250252 5.039379 1.919906 8.150985 4.393033 35 H 5.092202 6.131677 3.316639 10.936951 6.147869 36 H 6.943720 8.962592 3.345274 7.701458 8.240324 37 H 6.911882 9.107057 4.065511 5.629615 8.110847 38 H 8.082927 10.306076 5.830617 3.487293 9.118302 39 H 6.614031 8.678455 4.894428 3.488331 7.476891 40 H 5.132144 7.228579 2.532334 5.639995 6.226208 41 H 4.191033 4.563723 4.939640 10.716477 4.592872 42 H 7.111555 6.237786 8.277652 14.915631 7.120149 43 H 6.700929 6.082306 7.437739 14.683285 6.967019 44 H 3.266060 3.955206 4.073775 10.944599 4.121087 45 H 2.527288 4.182735 2.756308 9.189129 3.751287 46 H 5.641330 6.969576 3.005500 9.657239 6.671872 47 H 6.641897 7.926178 3.474305 10.554169 7.748352 48 H 6.090534 6.952423 4.187071 11.338822 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391009 1.551715 0.000000 14 C 4.799087 2.544426 1.563223 0.000000 15 C 5.897811 3.918826 2.562556 1.535152 0.000000 16 C 5.462650 2.976851 2.526391 1.506938 2.481674 17 C 7.239190 4.809162 4.825251 3.916773 4.665030 18 C 6.686476 4.391029 4.274986 3.672850 4.350962 19 C 10.358547 8.947746 8.922376 8.919746 9.277898 20 C 7.391778 5.362258 5.284867 4.937150 5.489349 21 C 8.368528 6.395450 6.521908 6.142959 6.775327 22 C 9.240970 7.469342 7.586038 7.340177 7.892880 23 C 9.242414 7.658062 7.620111 7.538588 7.942878 24 C 8.367849 6.821750 6.596188 6.599909 6.886128 25 C 7.400156 5.630795 5.345095 5.240325 5.575269 26 C 3.313159 2.515603 1.525463 2.537329 2.997996 27 C 3.738882 3.583957 2.536365 3.621038 3.662660 28 C 4.396456 4.719063 3.806067 4.763657 4.651906 29 C 4.696315 5.076558 4.348409 5.118542 5.091856 30 C 4.359026 4.386288 3.844260 4.417084 4.634198 31 C 3.668931 3.103775 2.557281 3.122679 3.614921 32 H 3.131461 4.464034 5.221954 6.637961 7.639074 33 H 1.080374 2.860615 3.598064 4.874930 5.922482 34 H 4.401992 2.664063 1.930564 2.481859 3.077030 35 H 4.909912 2.738130 2.163833 1.091722 2.153310 36 H 8.162078 5.770296 5.884783 4.952560 5.661552 37 H 8.608990 6.547637 6.810562 6.305269 7.047596 38 H 10.072773 8.327277 8.545037 8.268998 8.869965 39 H 8.617901 7.278308 6.938156 7.076292 7.229208 40 H 6.860057 5.149802 4.633984 4.619291 4.804799 41 H 4.034796 3.830480 2.733434 3.865119 3.816604 42 H 5.526348 6.123511 5.431217 6.168416 6.054664 43 H 4.999504 5.062630 4.689744 5.088636 5.344959 44 H 2.720260 1.089659 2.184910 2.813077 4.225134 45 H 3.297631 1.089279 2.176735 2.737721 4.183438 46 H 6.079782 4.222639 2.784074 2.169349 1.091280 47 H 6.848222 4.710745 3.511995 2.171218 1.091845 48 H 5.884008 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605444 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027141 2.500932 3.716509 1.399115 22 C 5.973058 4.402205 3.771729 2.451988 2.418992 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542408 4.933601 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717369 1.398334 26 C 3.869691 6.254439 5.761901 10.288429 6.767350 27 C 4.877298 7.243255 6.561707 10.530329 7.377808 28 C 6.126837 8.530619 7.910372 11.865955 8.755125 29 C 6.576015 8.989331 8.553929 12.910052 9.549221 30 C 5.870149 8.219086 7.962901 12.722850 9.093088 31 C 4.531457 6.861641 6.611897 11.479237 7.764555 32 H 6.785703 7.984558 7.082747 8.880447 7.163816 33 H 5.739846 7.647280 7.230532 11.274180 8.085529 34 H 2.440570 4.189876 3.175280 7.094588 3.780694 35 H 2.120352 4.267125 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205146 6.597051 2.932778 37 H 4.820223 2.742041 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870668 4.631903 2.673274 3.401500 40 H 3.784572 4.022154 2.686850 4.590147 2.148079 41 H 4.899746 7.145533 6.290536 9.775018 6.920294 42 H 7.639172 10.054601 9.629455 13.928009 10.619018 43 H 6.510928 8.775443 8.659522 13.611436 9.864676 44 H 3.387561 5.160632 5.010432 9.858869 6.122937 45 H 2.569586 3.956104 3.547224 8.105909 4.479211 46 H 2.769333 4.791477 4.198181 8.597338 5.102155 47 H 2.685133 4.464772 4.392190 9.447934 5.588126 48 H 3.436935 5.698767 5.407199 10.257734 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031814 9.070820 9.025841 7.925246 6.718602 27 C 8.702337 9.609256 9.365978 8.151943 7.069606 28 C 10.082441 10.990669 10.724886 9.489897 8.430616 29 C 10.839050 11.846233 11.706687 10.527075 9.387264 30 C 10.316595 11.422686 11.445190 10.360518 9.133023 31 C 8.963080 10.091947 10.173932 9.140518 7.882379 32 H 7.931958 8.370508 8.093677 7.335754 6.839994 33 H 9.088235 10.046394 10.107033 9.216812 8.168307 34 H 5.105078 5.995778 5.839290 4.726811 3.539127 35 H 6.797047 8.065454 8.393849 7.543038 6.170834 36 H 2.929246 4.246304 5.260324 5.271270 4.275219 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140580 1.082823 41 H 8.263735 9.056407 8.681520 7.414578 6.433140 42 H 11.915764 12.912207 12.744276 11.544235 10.425877 43 H 11.040883 12.199057 12.305131 11.267133 10.007147 44 H 7.076811 8.229033 8.540008 7.772032 6.543536 45 H 5.409918 6.503110 6.798013 6.086332 4.905009 46 H 6.455281 7.444977 7.325290 6.172246 4.940588 47 H 6.782590 7.941464 8.097232 7.135642 5.821591 48 H 7.837333 8.942405 8.944918 7.837982 6.554843 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626340 5.613505 6.430432 7.190295 7.201270 33 H 3.165500 3.688659 4.093314 4.082863 3.605988 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037394 4.989144 5.046242 4.094206 36 H 7.308984 8.318908 9.601047 10.029747 9.215681 37 H 8.331511 9.142513 10.508383 11.151077 10.504464 38 H 10.046104 10.630290 12.013453 12.838987 12.368955 39 H 8.149221 8.191964 9.477383 10.607131 10.581955 40 H 5.905025 6.139388 7.478340 8.484674 8.322871 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739908 3.987978 4.920353 4.975473 4.040175 45 H 3.461001 4.488554 5.708032 6.129181 5.423435 46 H 3.319642 3.649073 4.727854 5.433585 5.217391 47 H 4.007878 4.724290 5.633895 5.957082 5.405071 48 H 2.671971 3.194768 3.927389 4.236572 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466862 0.000000 33 H 3.108907 4.161389 0.000000 34 H 4.434594 5.023634 4.981151 0.000000 35 H 2.827904 7.126656 4.780198 3.483846 0.000000 36 H 7.860905 8.795449 8.574438 5.230523 5.211482 37 H 9.129039 8.393018 9.261643 5.632848 6.806447 38 H 11.022791 9.123163 10.880914 7.017975 8.931545 39 H 9.437763 7.382348 9.493507 5.012865 8.081819 40 H 7.130796 6.479476 7.590726 2.756867 5.632948 41 H 3.363415 5.279310 4.251830 3.182749 4.521280 42 H 3.383811 7.968662 4.847211 6.933353 6.052418 43 H 2.132497 7.987057 4.103281 6.554115 4.562706 44 H 2.800015 5.158780 2.677971 3.644754 2.561301 45 H 4.098947 4.602349 3.784051 2.559317 3.028772 46 H 4.242227 7.415062 6.258966 2.653777 3.060115 47 H 4.428844 8.596133 6.840302 3.881955 2.514163 48 H 3.069508 7.887994 5.750310 3.754770 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708604 2.455976 0.000000 39 H 6.282679 4.951702 4.298197 0.000000 40 H 4.744356 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815183 10.099802 7.351972 5.456964 42 H 11.091017 12.233333 13.910149 11.583282 9.503029 43 H 9.723177 11.144938 13.113455 11.541400 9.239371 44 H 6.056284 7.087342 9.032858 8.286928 6.107890 45 H 4.864562 5.513103 7.318926 6.656226 4.598849 46 H 5.799037 6.885483 8.468954 6.399500 4.061808 47 H 5.351745 6.963029 8.869592 7.555316 5.164333 48 H 6.691935 8.110869 9.929634 8.105622 5.719843 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974579 4.513875 0.000000 45 H 4.571386 7.186941 6.069496 1.770132 0.000000 46 H 3.490858 6.387305 6.050753 4.763303 4.411550 47 H 4.893559 6.870195 5.983266 4.909140 4.829101 48 H 3.557956 5.131636 4.544971 4.417829 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724514 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516048164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000015 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3516 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2915 1740. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000309 0.000000727 0.000000303 2 9 0.000000434 0.000001112 0.000000580 3 9 -0.000000202 0.000000333 -0.000000193 4 8 -0.000000049 -0.000000114 -0.000000076 5 7 0.000000597 -0.000000054 0.000000259 6 7 0.000000668 -0.000000340 0.000000433 7 7 0.000001099 -0.000000140 0.000000784 8 7 -0.000000362 0.000000139 -0.000000076 9 7 -0.000000576 -0.000002008 -0.000001228 10 6 0.000001049 -0.000001217 -0.000000131 11 6 0.000000851 -0.000000463 0.000000649 12 6 0.000000597 -0.000000074 0.000000277 13 6 -0.000000185 0.000000576 0.000000017 14 6 -0.000000218 0.000000637 0.000000123 15 6 -0.000000589 0.000000933 0.000000017 16 6 0.000000358 0.000000370 0.000000187 17 6 -0.000000066 0.000000166 -0.000000124 18 6 -0.000000046 -0.000000017 -0.000000080 19 6 -0.000000110 -0.000001993 -0.000000660 20 6 -0.000000264 -0.000000518 -0.000000332 21 6 -0.000000134 -0.000000640 -0.000000534 22 6 -0.000000219 -0.000001111 -0.000000520 23 6 -0.000000437 -0.000001276 -0.000000769 24 6 -0.000000475 -0.000001111 -0.000000893 25 6 -0.000000570 -0.000000710 -0.000000571 26 6 -0.000000036 0.000000543 0.000000298 27 6 -0.000000062 0.000000341 -0.000000012 28 6 -0.000000432 0.000000636 0.000000397 29 6 0.000000002 0.000000963 0.000000244 30 6 0.000000216 0.000001124 0.000000517 31 6 0.000000087 0.000000999 0.000000618 32 1 0.000001014 -0.000001126 0.000000142 33 1 0.000000869 0.000000291 0.000000641 34 1 -0.000000123 -0.000000235 -0.000000138 35 1 -0.000000063 0.000000952 0.000000369 36 1 -0.000000023 0.000000241 0.000000058 37 1 0.000000054 -0.000000541 -0.000000152 38 1 -0.000000060 -0.000001261 -0.000000482 39 1 -0.000000615 -0.000001319 -0.000000920 40 1 -0.000000523 -0.000000558 -0.000000572 41 1 -0.000000300 0.000000061 -0.000000192 42 1 -0.000000077 0.000001101 0.000000412 43 1 0.000000278 0.000001434 0.000000741 44 1 0.000000601 0.000000505 0.000000519 45 1 0.000000537 0.000000084 0.000000403 46 1 -0.000000757 0.000000529 -0.000000266 47 1 -0.000000790 0.000001017 -0.000000065 48 1 -0.000000642 0.000001013 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000095 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= -3.50D-11 DEPred=-3.39D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00247 0.00308 0.00377 0.00762 Eigenvalues --- 0.00884 0.01007 0.01379 0.01473 0.01645 Eigenvalues --- 0.01818 0.01896 0.02032 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02227 Eigenvalues --- 0.02237 0.02240 0.02255 0.02260 0.02265 Eigenvalues --- 0.02279 0.02297 0.02299 0.02332 0.02342 Eigenvalues --- 0.02496 0.02514 0.02540 0.03202 0.04378 Eigenvalues --- 0.04628 0.04949 0.05177 0.05421 0.05519 Eigenvalues --- 0.05607 0.05986 0.06683 0.06746 0.07095 Eigenvalues --- 0.07418 0.08404 0.08550 0.09525 0.12680 Eigenvalues --- 0.15141 0.15752 0.15822 0.15985 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16031 0.16073 0.16215 0.17150 0.17398 Eigenvalues --- 0.18650 0.19415 0.20887 0.22035 0.22234 Eigenvalues --- 0.22523 0.23004 0.23311 0.23371 0.23698 Eigenvalues --- 0.24153 0.24439 0.24534 0.24851 0.24986 Eigenvalues --- 0.24995 0.25102 0.25735 0.25876 0.26279 Eigenvalues --- 0.27676 0.29221 0.29592 0.30058 0.30336 Eigenvalues --- 0.31571 0.32952 0.33999 0.34543 0.34667 Eigenvalues --- 0.34708 0.34903 0.34939 0.35072 0.35483 Eigenvalues --- 0.35534 0.35569 0.35586 0.35605 0.35651 Eigenvalues --- 0.35795 0.35927 0.36059 0.36248 0.36406 Eigenvalues --- 0.38506 0.40417 0.40579 0.42356 0.42766 Eigenvalues --- 0.43335 0.43708 0.45950 0.46106 0.46851 Eigenvalues --- 0.46918 0.47114 0.47274 0.47432 0.47718 Eigenvalues --- 0.48264 0.48602 0.49609 0.51358 0.52116 Eigenvalues --- 0.52655 0.53141 0.53998 0.55900 0.60048 Eigenvalues --- 0.65097 0.66918 1.30957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.07069857D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45714 0.54286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.023633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926464 6.673689 2 9 0 -1.989200 10.819236 2.821672 3 9 0 2.367832 9.375973 -0.054671 4 8 0 1.084460 8.418396 4.470092 5 7 0 1.125812 11.197569 5.089226 6 7 0 2.143321 10.918566 5.935445 7 7 0 2.702006 12.623222 4.566720 8 7 0 -0.492366 7.381513 6.489988 9 7 0 3.769342 4.254640 11.990029 10 6 0 3.060281 11.796738 5.583461 11 6 0 1.480092 12.213171 4.284117 12 6 0 -0.101830 10.427966 5.115944 13 6 0 -0.055077 9.191361 4.179760 14 6 0 -1.351206 8.339293 4.373916 15 6 0 -1.368999 7.117968 3.444003 16 6 0 -1.478377 7.879596 5.803380 17 6 0 -2.193854 7.228683 8.034189 18 6 0 -0.874546 7.012723 7.765499 19 6 0 2.985405 4.722446 11.278561 20 6 0 0.121009 6.429783 8.682258 21 6 0 -0.114455 6.371340 10.060178 22 6 0 0.818234 5.810016 10.914139 23 6 0 2.013889 5.301794 10.397210 24 6 0 2.264393 5.361791 9.023725 25 6 0 1.322452 5.922292 8.177950 26 6 0 0.069885 9.649342 2.730045 27 6 0 1.179062 9.294868 1.966316 28 6 0 1.283553 9.734265 0.658473 29 6 0 0.320786 10.524749 0.057933 30 6 0 -0.791023 10.885626 0.808383 31 6 0 -0.892838 10.445717 2.114710 32 1 0 4.018861 11.848141 6.080629 33 1 0 0.824968 12.618474 3.526654 34 1 0 0.912618 7.973332 5.323022 35 1 0 -2.207694 8.974827 4.140714 36 1 0 -2.744118 7.002899 8.934803 37 1 0 -1.027528 6.782131 10.475304 38 1 0 0.628907 5.770819 11.980390 39 1 0 3.191646 4.967572 8.624550 40 1 0 1.511195 5.963442 7.112497 41 1 0 1.954054 8.677409 2.399057 42 1 0 0.441172 10.847243 -0.969017 43 1 0 -1.579472 11.502585 0.394505 44 1 0 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6.332794 9.531500 4.986536 5.953574 18 C 2.540037 6.338250 8.789370 4.083298 5.355073 19 C 8.187406 11.551472 12.266982 7.976771 9.148398 20 C 3.984808 7.620154 9.490110 4.756591 6.054031 21 C 4.699682 8.700254 10.839730 6.072634 7.038545 22 C 6.072289 9.922801 11.637529 6.957029 7.940399 23 C 6.758192 10.190960 11.223459 6.760752 7.982703 24 C 6.291553 9.292051 9.926814 5.609870 7.129723 25 C 4.977348 7.977268 8.988703 4.476089 6.116161 26 C 5.273583 2.369995 3.620765 2.360585 3.012926 27 C 6.427569 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668802 29 C 7.835928 3.614001 2.350057 4.948442 5.139520 30 C 6.923990 2.343793 3.605867 4.797164 4.700764 31 C 5.610626 1.356952 4.059869 3.683418 3.672598 32 H 8.042905 6.912036 6.817581 4.792461 3.126637 33 H 6.810425 3.413766 5.071502 4.312548 2.133332 34 H 4.118733 4.772470 5.744966 0.977292 3.239726 35 H 2.847544 2.278038 6.220741 3.355054 4.117344 36 H 2.453639 7.246013 10.610097 6.049403 6.881865 37 H 4.423391 8.706384 11.363841 6.572703 7.289912 38 H 6.768912 10.780683 12.683206 7.976325 8.785481 39 H 7.115216 9.734296 9.769419 5.797235 7.455136 40 H 4.919301 7.364963 7.984203 3.631969 5.624788 41 H 6.569799 4.507247 2.584567 2.261077 3.778122 42 H 8.867532 4.502978 2.590885 5.991413 6.106862 43 H 7.360222 2.554600 4.506157 5.763608 5.426970 44 H 4.183778 2.295737 6.144383 3.359278 2.073745 45 H 3.538272 3.824621 6.766955 2.722057 2.044133 46 H 4.193680 4.642428 5.468629 2.623060 5.181056 47 H 3.433609 4.388196 6.570004 3.939740 5.961104 48 H 4.592895 3.472054 4.882130 3.366870 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432611 0.000000 9 N 9.149308 11.237344 7.628233 0.000000 10 C 1.317533 1.358382 5.739103 9.921195 0.000000 11 C 2.200627 1.319500 5.665808 11.311939 2.087753 12 C 2.439871 3.603095 3.364728 10.017433 3.477219 13 C 3.301305 4.419153 2.967141 9.999884 4.296955 14 C 4.615489 5.900657 2.476431 10.045376 5.733947 15 C 5.743538 6.938401 3.180561 10.374765 6.788718 16 C 4.729638 6.442587 1.300667 8.885577 5.999315 17 C 6.068859 8.068076 2.302819 7.749407 7.380998 18 C 5.264240 7.382521 1.381664 6.857067 6.567416 19 C 8.224956 10.370699 6.488140 1.157405 9.082146 20 C 5.637721 7.871334 2.467400 5.383580 6.859013 21 C 6.541272 8.786158 3.729547 4.825828 7.717181 22 C 7.255379 9.500426 4.874462 3.505107 8.323685 23 C 7.174415 9.384638 5.086544 2.591374 8.151773 24 C 6.358450 8.531400 4.254271 3.505654 7.340122 25 C 5.537636 7.736059 2.876126 4.827037 6.652859 26 C 4.023016 4.375546 4.426776 11.337376 4.657871 27 C 4.395472 4.489922 5.188275 11.514697 4.783521 28 C 5.476149 5.062853 6.534210 12.830027 5.627261 29 C 6.166188 5.513888 7.205032 13.913365 6.297162 30 C 5.907472 5.417157 6.681964 13.776651 6.201939 31 C 4.903046 4.865880 5.356564 12.553377 5.429977 32 H 2.098294 2.150995 6.361565 9.625202 1.081061 33 H 3.229553 2.145934 6.159746 12.257722 3.146797 34 H 3.250246 5.039384 1.919906 8.150983 4.393031 35 H 5.092201 6.131674 3.316638 10.936949 6.147867 36 H 6.943749 8.962614 3.345273 7.701460 8.240353 37 H 6.911925 9.107094 4.065514 5.629615 8.110894 38 H 8.082952 10.306100 5.830618 3.487294 9.118332 39 H 6.613971 8.678405 4.894426 3.488331 7.476830 40 H 5.132085 7.228533 2.532331 5.639995 6.226151 41 H 4.191020 4.563731 4.939639 10.716478 4.592862 42 H 7.111539 6.237776 8.277652 14.915629 7.120130 43 H 6.700917 6.082291 7.437738 14.683279 6.967001 44 H 3.266062 3.955204 4.073764 10.944576 4.121088 45 H 2.527292 4.182735 2.756297 9.189104 3.751290 46 H 5.641326 6.969580 3.005510 9.657258 6.671869 47 H 6.641895 7.926179 3.474315 10.554189 7.748349 48 H 6.090527 6.952422 4.187077 11.338837 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391013 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897814 3.918826 2.562556 1.535152 0.000000 16 C 5.462653 2.976851 2.526391 1.506938 2.481673 17 C 7.239202 4.809172 4.825255 3.916773 4.665024 18 C 6.686479 4.391027 4.274987 3.672850 4.350964 19 C 10.358532 8.947728 8.922371 8.919748 9.277912 20 C 7.391774 5.362249 5.284865 4.937151 5.489357 21 C 8.368539 6.395453 6.521913 6.142961 6.775331 22 C 9.240976 7.469340 7.586041 7.340179 7.892886 23 C 9.242401 7.658047 7.620107 7.538590 7.942891 24 C 8.367821 6.821722 6.596176 6.599909 6.886145 25 C 7.400131 5.630768 5.345083 5.240326 5.575285 26 C 3.313162 2.515603 1.525463 2.537329 2.997996 27 C 3.738892 3.583957 2.536365 3.621038 3.662658 28 C 4.396464 4.719063 3.806066 4.763656 4.651905 29 C 4.696316 5.076558 4.348409 5.118543 5.091856 30 C 4.359021 4.386288 3.844260 4.417085 4.634198 31 C 3.668926 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221949 6.637959 7.639069 33 H 1.080374 2.860615 3.598072 4.874933 5.922490 34 H 4.401998 2.664060 1.930564 2.481861 3.077034 35 H 4.909909 2.738129 2.163833 1.091722 2.153310 36 H 8.162093 5.770308 5.884789 4.952559 5.661544 37 H 8.609017 6.547654 6.810575 6.305273 7.047595 38 H 10.072788 8.327282 8.545044 8.269000 8.869969 39 H 8.617858 7.278269 6.938138 7.076291 7.229229 40 H 6.860016 5.149762 4.633963 4.619290 4.804820 41 H 4.034811 3.830481 2.733434 3.865118 3.816602 42 H 5.526349 6.123511 5.431217 6.168416 6.054664 43 H 4.999495 5.062630 4.689744 5.088637 5.344961 44 H 2.720256 1.089659 2.184909 2.813074 4.225131 45 H 3.297629 1.089279 2.176735 2.737723 4.183439 46 H 6.079788 4.222639 2.784074 2.169349 1.091280 47 H 6.848224 4.710745 3.511995 2.171218 1.091845 48 H 5.884011 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027139 2.500932 3.716509 1.399115 22 C 5.973059 4.402204 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452122 2.418946 25 C 4.161040 3.753895 2.487158 3.717369 1.398334 26 C 3.869691 6.254442 5.761902 10.288425 6.767349 27 C 4.877298 7.243256 6.561708 10.530328 7.377808 28 C 6.126836 8.530620 7.910373 11.865955 8.755126 29 C 6.576016 8.989334 8.553930 12.910051 9.549222 30 C 5.870151 8.219090 7.962902 12.722846 9.093087 31 C 4.531459 6.861645 6.611898 11.479232 7.764554 32 H 6.785708 7.984586 7.082759 8.880431 7.163821 33 H 5.739847 7.647287 7.230532 11.274165 8.085524 34 H 2.440571 4.189880 3.175282 7.094586 3.780695 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742038 2.723898 4.581611 2.158310 38 H 6.858793 5.066149 4.644137 2.672963 3.401452 39 H 6.184496 5.870670 4.631903 2.673274 3.401500 40 H 3.784570 4.022156 2.686850 4.590147 2.148079 41 H 4.899745 7.145534 6.290537 9.775020 6.920296 42 H 7.639173 10.054603 9.629456 13.928008 10.619019 43 H 6.510930 8.775447 8.659523 13.611431 9.864675 44 H 3.387558 5.160638 5.010427 9.858848 6.122926 45 H 2.569589 3.956118 3.547222 8.105886 4.479199 46 H 2.769332 4.791471 4.198185 8.597357 5.102165 47 H 2.685133 4.464762 4.392193 9.447953 5.588135 48 H 3.436935 5.698761 5.407201 10.257748 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031820 9.070824 9.025838 7.925236 6.718593 27 C 8.702344 9.609262 9.365978 8.151936 7.069598 28 C 10.082447 10.990674 10.724886 9.489890 8.430609 29 C 10.839056 11.846238 11.706686 10.527069 9.387258 30 C 10.316600 11.422689 11.445187 10.360510 9.133015 31 C 8.963085 10.091949 10.173928 9.140509 7.882370 32 H 7.931989 8.370530 8.093667 7.335714 6.839960 33 H 9.088241 10.046395 10.107021 9.216788 8.168285 34 H 5.105086 5.995784 5.839289 4.726800 3.539115 35 H 6.797047 8.065453 8.393847 7.543035 6.170832 36 H 2.929243 4.246302 5.260325 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263744 9.056415 8.681521 7.414571 6.433132 42 H 11.915769 12.912212 12.744275 11.544229 10.425871 43 H 11.040887 12.199058 12.305128 11.267124 10.007139 44 H 7.076810 8.229027 8.539990 7.772003 6.543509 45 H 5.409920 6.503106 6.797993 6.086299 4.904976 46 H 6.455287 7.444987 7.325307 6.172268 4.940608 47 H 6.782591 7.941471 8.097248 7.135667 5.821614 48 H 7.837337 8.942412 8.944930 7.837998 6.554858 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626326 5.613486 6.430408 7.190270 7.201249 33 H 3.165514 3.688684 4.093339 4.082880 3.605993 34 H 3.200428 3.617309 4.999649 5.880575 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308987 8.318910 9.601048 10.029750 9.215685 37 H 8.331522 9.142525 10.508395 11.151088 10.504474 38 H 10.046111 10.630300 12.013462 12.838995 12.368961 39 H 8.149206 8.191951 9.477371 10.607119 10.581941 40 H 5.905008 6.139372 7.478325 8.484661 8.322857 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987981 4.920356 4.975476 4.040177 45 H 3.461001 4.488553 5.708031 6.129182 5.423436 46 H 3.319642 3.649071 4.727852 5.433584 5.217392 47 H 4.007878 4.724289 5.633894 5.957082 5.405072 48 H 2.671971 3.194767 3.927388 4.236572 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466846 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434594 5.023630 4.981161 0.000000 35 H 2.827907 7.126653 4.780195 3.483848 0.000000 36 H 7.860909 8.795485 8.574446 5.230528 5.211481 37 H 9.129049 8.393073 9.261662 5.632863 6.806448 38 H 11.022796 9.123202 10.880922 7.017985 8.931545 39 H 9.437749 7.382279 9.493472 5.012848 8.081816 40 H 7.130781 6.479415 7.590693 2.756841 5.632945 41 H 3.363415 5.279294 4.251859 3.182748 4.521280 42 H 3.383811 7.968636 4.847228 6.933353 6.052420 43 H 2.132497 7.987036 4.103279 6.554115 4.562709 44 H 2.800016 5.158782 2.677964 3.644751 2.561298 45 H 4.098948 4.602354 3.784047 2.559312 3.028774 46 H 4.242228 7.415057 6.258978 2.653781 3.060115 47 H 4.428845 8.596129 6.840306 3.881959 2.514162 48 H 3.069510 7.887984 5.750318 3.754773 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708601 2.455975 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744361 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815197 10.099814 7.351959 5.456946 42 H 11.091019 12.233344 13.910157 11.583271 9.503017 43 H 9.723182 11.144947 13.113460 11.541387 9.239359 44 H 6.056292 7.087354 9.032858 8.286890 6.107853 45 H 4.864579 5.513122 7.318929 6.656182 4.598803 46 H 5.799028 6.885483 8.468961 6.399528 4.061835 47 H 5.351732 6.963022 8.869594 7.555348 5.164366 48 H 6.691927 8.110869 9.929638 8.105642 5.719862 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974582 4.513876 0.000000 45 H 4.571386 7.186942 6.069497 1.770132 0.000000 46 H 3.490855 6.387304 6.050754 4.763301 4.411551 47 H 4.893557 6.870195 5.983268 4.909137 4.829103 48 H 3.557954 5.131636 4.544972 4.417827 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517798721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000007 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3099 757. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000153 0.000000704 0.000000213 2 9 0.000000353 0.000001113 0.000000659 3 9 -0.000000354 0.000000402 -0.000000087 4 8 -0.000000166 -0.000000066 -0.000000060 5 7 0.000000619 -0.000000194 0.000000341 6 7 0.000000840 -0.000000551 0.000000312 7 7 0.000001059 -0.000000525 0.000000430 8 7 -0.000000190 0.000000101 -0.000000287 9 7 -0.000000572 -0.000002061 -0.000001212 10 6 0.000000901 -0.000000803 0.000000309 11 6 0.000000936 -0.000000025 0.000000496 12 6 0.000000401 0.000000089 0.000000356 13 6 0.000000078 0.000000374 0.000000150 14 6 -0.000000164 0.000000639 0.000000270 15 6 -0.000000621 0.000000827 -0.000000060 16 6 -0.000000334 0.000000519 -0.000000048 17 6 -0.000000113 0.000000281 0.000000017 18 6 -0.000000275 -0.000000152 0.000000154 19 6 -0.000000147 -0.000001921 -0.000000717 20 6 -0.000000197 -0.000000504 -0.000000365 21 6 -0.000000084 -0.000000679 -0.000000279 22 6 -0.000000234 -0.000001039 -0.000000508 23 6 -0.000000509 -0.000001258 -0.000000817 24 6 -0.000000510 -0.000001167 -0.000000908 25 6 -0.000000381 -0.000000794 -0.000000577 26 6 0.000000008 0.000000561 0.000000216 27 6 -0.000000208 0.000000393 0.000000088 28 6 -0.000000171 0.000000566 0.000000125 29 6 -0.000000041 0.000000971 0.000000323 30 6 0.000000128 0.000001137 0.000000551 31 6 0.000000228 0.000000881 0.000000498 32 1 0.000000980 -0.000001126 0.000000179 33 1 0.000000940 0.000000188 0.000000664 34 1 -0.000000132 -0.000000104 -0.000000205 35 1 -0.000000001 0.000000925 0.000000366 36 1 -0.000000021 0.000000249 0.000000083 37 1 0.000000070 -0.000000470 -0.000000157 38 1 -0.000000036 -0.000001210 -0.000000514 39 1 -0.000000637 -0.000001391 -0.000000939 40 1 -0.000000543 -0.000000639 -0.000000589 41 1 -0.000000296 0.000000098 -0.000000156 42 1 -0.000000056 0.000001101 0.000000390 43 1 0.000000267 0.000001424 0.000000726 44 1 0.000000669 0.000000463 0.000000595 45 1 0.000000533 0.000000064 0.000000323 46 1 -0.000000777 0.000000558 -0.000000275 47 1 -0.000000751 0.000001046 -0.000000077 48 1 -0.000000640 0.000001006 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000620 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 0.000000051 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= 2.09D-11 DEPred=-4.02D-11 R=-5.20D-01 Trust test=-5.20D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00297 0.00371 0.00402 0.00699 Eigenvalues --- 0.00881 0.00998 0.01416 0.01440 0.01637 Eigenvalues --- 0.01817 0.01899 0.02039 0.02117 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02221 0.02227 Eigenvalues --- 0.02236 0.02239 0.02251 0.02261 0.02265 Eigenvalues --- 0.02279 0.02298 0.02301 0.02329 0.02346 Eigenvalues --- 0.02500 0.02510 0.02542 0.03199 0.04382 Eigenvalues --- 0.04620 0.04918 0.05151 0.05404 0.05518 Eigenvalues --- 0.05608 0.05997 0.06442 0.06741 0.07002 Eigenvalues --- 0.07456 0.08366 0.08558 0.09535 0.12692 Eigenvalues --- 0.14912 0.15740 0.15820 0.15982 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16031 0.16083 0.16212 0.17091 0.17272 Eigenvalues --- 0.18669 0.19386 0.21024 0.22034 0.22225 Eigenvalues --- 0.22869 0.23006 0.23270 0.23338 0.23701 Eigenvalues --- 0.24155 0.24348 0.24566 0.24839 0.24982 Eigenvalues --- 0.24998 0.25101 0.25720 0.25889 0.26274 Eigenvalues --- 0.27559 0.29143 0.29592 0.30117 0.30384 Eigenvalues --- 0.31536 0.32966 0.33985 0.34535 0.34661 Eigenvalues --- 0.34707 0.34890 0.34935 0.35067 0.35486 Eigenvalues --- 0.35533 0.35571 0.35588 0.35605 0.35659 Eigenvalues --- 0.35796 0.35925 0.36052 0.36250 0.36402 Eigenvalues --- 0.38534 0.40528 0.40638 0.42385 0.42769 Eigenvalues --- 0.43297 0.43628 0.45951 0.46103 0.46851 Eigenvalues --- 0.46889 0.47128 0.47270 0.47477 0.47629 Eigenvalues --- 0.48241 0.48608 0.49649 0.51430 0.52124 Eigenvalues --- 0.52645 0.53206 0.54006 0.55899 0.60054 Eigenvalues --- 0.64927 0.66880 1.30942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.97813284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27042502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25992 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 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-3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.379632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978062 7.926489 6.673697 2 9 0 -1.989207 10.819222 2.821662 3 9 0 2.367843 9.375982 -0.054665 4 8 0 1.084464 8.418407 4.470098 5 7 0 1.125799 11.197578 5.089228 6 7 0 2.143299 10.918588 5.935461 7 7 0 2.701994 12.623234 4.566727 8 7 0 -0.492365 7.381507 6.489985 9 7 0 3.769336 4.254609 11.990016 10 6 0 3.060260 11.796761 5.583482 11 6 0 1.480085 12.213175 4.284114 12 6 0 -0.101840 10.427971 5.115941 13 6 0 -0.055077 9.191364 4.179760 14 6 0 -1.351202 8.339289 4.373914 15 6 0 -1.368984 7.117960 3.444005 16 6 0 -1.478374 7.879597 5.803380 17 6 0 -2.193846 7.228708 8.034197 18 6 0 -0.874542 7.012730 7.765501 19 6 0 2.985402 4.722421 11.278550 20 6 0 0.121011 6.429783 8.682257 21 6 0 -0.114435 6.371369 10.060181 22 6 0 0.818251 5.810038 10.914139 23 6 0 2.013888 5.301778 10.397202 24 6 0 2.264374 5.361745 9.023713 25 6 0 1.322435 5.922255 8.177940 26 6 0 0.069886 9.649342 2.730044 27 6 0 1.179068 9.294874 1.966320 28 6 0 1.283560 9.734268 0.658476 29 6 0 0.320789 10.524745 0.057931 30 6 0 -0.791024 10.885616 0.808377 31 6 0 -0.892841 10.445709 2.114704 32 1 0 4.018833 11.848173 6.080661 33 1 0 0.824968 12.618466 3.526639 34 1 0 0.912620 7.973338 5.323025 35 1 0 -2.207693 8.974817 4.140707 36 1 0 -2.744106 7.002935 8.934816 37 1 0 -1.027493 6.782190 10.475312 38 1 0 0.628939 5.770864 11.980394 39 1 0 3.191612 4.967496 8.624532 40 1 0 1.511165 5.963381 7.112484 41 1 0 1.954062 8.677421 2.399064 42 1 0 0.441176 10.847237 -0.969019 43 1 0 -1.579477 11.502569 0.394495 44 1 0 -0.929788 11.081045 4.841437 45 1 0 -0.239991 10.104714 6.146935 46 1 0 -0.486879 6.499185 3.616921 47 1 0 -2.259987 6.514154 3.627468 48 1 0 -1.377268 7.427910 2.397755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917715 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647790 4.234231 4.799739 0.000000 5 N 5.481993 3.871469 5.596473 2.847600 0.000000 6 N 5.977122 5.175251 6.189641 3.085341 1.352499 7 N 7.665623 5.320439 5.658053 4.506252 2.188582 8 N 2.551361 5.245475 7.415603 2.764325 4.375268 9 N 9.342020 12.661504 13.163091 9.005271 10.139723 10 C 7.254578 5.837837 6.174813 4.068989 2.084573 11 C 6.630299 4.014705 5.259541 3.819865 1.343564 12 C 4.117848 2.996489 5.825906 2.421318 1.449174 13 C 4.045179 2.869706 4.882109 1.407236 2.499299 14 C 2.847118 2.994429 5.875231 2.438848 3.849289 15 C 3.697805 3.804120 5.594930 2.960310 5.057073 16 C 1.734565 4.218173 7.165839 2.938724 4.277935 17 C 1.718387 6.332787 9.531499 4.986532 5.953555 18 C 2.540037 6.338249 8.789369 4.083296 5.355068 19 C 8.187406 11.551479 12.266979 7.976772 9.148415 20 C 3.984808 7.620155 9.490107 4.756589 6.054034 21 C 4.699683 8.700248 10.839719 6.072622 7.038526 22 C 6.072289 9.922798 11.637518 6.957019 7.940388 23 C 6.758192 10.190965 11.223455 6.760752 7.982716 24 C 6.291552 9.292063 9.926820 5.609882 7.129760 25 C 4.977347 7.977279 8.988709 4.476103 6.116196 26 C 5.273577 2.369995 3.620764 2.360585 3.012928 27 C 6.427566 3.618454 2.346091 2.654440 3.657277 28 C 7.590282 4.070320 1.346331 4.037276 4.668804 29 C 7.835925 3.614001 2.350056 4.948442 5.139523 30 C 6.923984 2.343793 3.605867 4.797164 4.700768 31 C 5.610618 1.356952 4.059869 3.683418 3.672602 32 H 8.042875 6.912044 6.817603 4.792466 3.126637 33 H 6.810409 3.413774 5.071480 4.312535 2.133332 34 H 4.118728 4.772470 5.744966 0.977292 3.239727 35 H 2.847543 2.278035 6.220740 3.355054 4.117345 36 H 2.453639 7.246004 10.610096 6.049398 6.881842 37 H 4.423394 8.706370 11.363823 6.572683 7.289871 38 H 6.768914 10.780676 12.683189 7.976310 8.785457 39 H 7.115214 9.734315 9.769432 5.797256 7.455192 40 H 4.919297 7.364981 7.984220 3.632001 5.624846 41 H 6.569797 4.507246 2.584567 2.261078 3.778120 42 H 8.867529 4.502978 2.590885 5.991414 6.106865 43 H 7.360216 2.554600 4.506157 5.763608 5.426975 44 H 4.183758 2.295737 6.144381 3.359278 2.073745 45 H 3.538245 3.824620 6.766955 2.722057 2.044132 46 H 4.193694 4.642429 5.468633 2.623060 5.181054 47 H 3.433633 4.388195 6.570006 3.939740 5.961103 48 H 4.592908 3.472054 4.882131 3.366870 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445803 6.432616 0.000000 9 N 9.149330 11.237363 7.628233 0.000000 10 C 1.317533 1.358382 5.739108 9.921216 0.000000 11 C 2.200627 1.319500 5.665813 11.311957 2.087753 12 C 2.439871 3.603095 3.364736 10.017451 3.477219 13 C 3.301310 4.419153 2.967143 9.999889 4.296959 14 C 4.615491 5.900658 2.476430 10.045374 5.733949 15 C 5.743541 6.938401 3.180552 10.374749 6.788722 16 C 4.729633 6.442583 1.300667 8.885577 5.999311 17 C 6.068833 8.068055 2.302819 7.749407 7.380972 18 C 5.264232 7.382514 1.381664 6.857067 6.567406 19 C 8.224975 10.370715 6.488140 1.157405 9.082163 20 C 5.637721 7.871333 2.467400 5.383580 6.859012 21 C 6.541244 8.786132 3.729545 4.825828 7.717149 22 C 7.255361 9.500408 4.874460 3.505107 8.323662 23 C 7.174429 9.384650 5.086543 2.591374 8.151785 24 C 6.358495 8.531439 4.254272 3.505655 7.340167 25 C 5.537678 7.736095 2.876128 4.827037 6.652900 26 C 4.023025 4.375549 4.426778 11.337379 4.657881 27 C 4.395484 4.489923 5.188276 11.514697 4.783533 28 C 5.476161 5.062856 6.534210 12.830026 5.627276 29 C 6.166200 5.513895 7.205031 13.913365 6.297177 30 C 5.907482 5.417166 6.681964 13.776654 6.201952 31 C 4.903055 4.865888 5.356565 12.553382 5.429988 32 H 2.098294 2.150995 6.361569 9.625225 1.081061 33 H 3.229553 2.145934 6.159750 12.257739 3.146797 34 H 3.250253 5.039382 1.919907 8.150984 4.393035 35 H 5.092202 6.131677 3.316639 10.936951 6.147869 36 H 6.943717 8.962587 3.345274 7.701460 8.240320 37 H 6.911871 9.107043 4.065510 5.629615 8.110835 38 H 8.082917 10.306065 5.830616 3.487294 9.118291 39 H 6.614043 8.678470 4.894429 3.488331 7.476905 40 H 5.132158 7.228595 2.532335 5.639996 6.226224 41 H 4.191031 4.563727 4.939639 10.716476 4.592872 42 H 7.111552 6.237784 8.277652 14.915629 7.120145 43 H 6.700926 6.082303 7.437739 14.683284 6.967015 44 H 3.266060 3.955205 4.073774 10.944596 4.121087 45 H 2.527288 4.182735 2.756308 9.189126 3.751287 46 H 5.641329 6.969578 3.005499 9.657237 6.671872 47 H 6.641897 7.926179 3.474304 10.554169 7.748352 48 H 6.090533 6.952424 4.187069 11.338820 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391010 1.551715 0.000000 14 C 4.799088 2.544426 1.563224 0.000000 15 C 5.897812 3.918826 2.562556 1.535152 0.000000 16 C 5.462650 2.976849 2.526390 1.506938 2.481674 17 C 7.239185 4.809158 4.825250 3.916773 4.665032 18 C 6.686475 4.391026 4.274986 3.672850 4.350962 19 C 10.358548 8.947744 8.922375 8.919746 9.277897 20 C 7.391777 5.362255 5.284866 4.937149 5.489349 21 C 8.368520 6.395443 6.521904 6.142958 6.775328 22 C 9.240964 7.469335 7.586034 7.340176 7.892880 23 C 9.242413 7.658060 7.620110 7.538588 7.942877 24 C 8.367855 6.821752 6.596189 6.599909 6.886125 25 C 7.400163 5.630798 5.345097 5.240325 5.575266 26 C 3.313160 2.515603 1.525463 2.537329 2.997997 27 C 3.738885 3.583957 2.536365 3.621038 3.662660 28 C 4.396459 4.719063 3.806067 4.763656 4.651907 29 C 4.696316 5.076558 4.348408 5.118543 5.091858 30 C 4.359025 4.386288 3.844260 4.417084 4.634199 31 C 3.668930 3.103774 2.557281 3.122679 3.614923 32 H 3.131461 4.464034 5.221954 6.637962 7.639074 33 H 1.080374 2.860615 3.598066 4.874931 5.922485 34 H 4.401996 2.664064 1.930564 2.481859 3.077029 35 H 4.909912 2.738130 2.163833 1.091722 2.153310 36 H 8.162072 5.770291 5.884782 4.952560 5.661554 37 H 8.608977 6.547627 6.810557 6.305268 7.047598 38 H 10.072762 8.327269 8.545032 8.268996 8.869966 39 H 8.617913 7.278313 6.938159 7.076292 7.229204 40 H 6.860070 5.149809 4.633989 4.619291 4.804795 41 H 4.034801 3.830480 2.733433 3.865118 3.816603 42 H 5.526348 6.123511 5.431217 6.168416 6.054665 43 H 4.999501 5.062630 4.689744 5.088637 5.344962 44 H 2.720260 1.089659 2.184910 2.813076 4.225134 45 H 3.297631 1.089279 2.176735 2.737722 4.183438 46 H 6.079784 4.222639 2.784075 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171218 1.091845 48 H 5.884009 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027142 2.500932 3.716509 1.399115 22 C 5.973058 4.402206 3.771729 2.451989 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933601 3.763196 2.452123 2.418946 25 C 4.161041 3.753893 2.487157 3.717370 1.398334 26 C 3.869690 6.254438 5.761900 10.288428 6.767349 27 C 4.877298 7.243254 6.561706 10.530328 7.377807 28 C 6.126837 8.530619 7.910372 11.865954 8.755125 29 C 6.576015 8.989331 8.553928 12.910051 9.549221 30 C 5.870149 8.219085 7.962901 12.722849 9.093087 31 C 4.531457 6.861640 6.611896 11.479236 7.764554 32 H 6.785703 7.984557 7.082748 8.880449 7.163817 33 H 5.739844 7.647275 7.230530 11.274180 8.085527 34 H 2.440570 4.189876 3.175280 7.094587 3.780694 35 H 2.120352 4.267125 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742043 2.723898 4.581612 2.158310 38 H 6.858792 5.066152 4.644137 2.672963 3.401452 39 H 6.184498 5.870667 4.631903 2.673274 3.401500 40 H 3.784572 4.022152 2.686849 4.590148 2.148079 41 H 4.899746 7.145533 6.290536 9.775017 6.920293 42 H 7.639172 10.054601 9.629454 13.928008 10.619017 43 H 6.510928 8.775442 8.659521 13.611435 9.864675 44 H 3.387558 5.160627 5.010428 9.858866 6.122934 45 H 2.569586 3.956100 3.547221 8.105906 4.479208 46 H 2.769333 4.791479 4.198181 8.597336 5.102154 47 H 2.685134 4.464776 4.392192 9.447934 5.588126 48 H 3.436935 5.698768 5.407199 10.257732 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031811 9.070816 9.025839 7.925247 6.718604 27 C 8.702334 9.609252 9.365977 8.151944 7.069607 28 C 10.082437 10.990665 10.724885 9.489898 8.430618 29 C 10.839047 11.846230 11.706686 10.527076 9.387266 30 C 10.316592 11.422682 11.445189 10.360519 9.133024 31 C 8.963077 10.091943 10.173931 9.140519 7.882380 32 H 7.931952 8.370502 8.093678 7.335764 6.840004 33 H 9.088227 10.046387 10.107032 9.216817 8.168313 34 H 5.105075 5.995775 5.839289 4.726812 3.539129 35 H 6.797046 8.065453 8.393849 7.543038 6.170834 36 H 2.929248 4.246306 5.260325 5.271270 4.275218 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403526 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140581 1.082823 41 H 8.263732 9.056404 8.681518 7.414579 6.433141 42 H 11.915760 12.912203 12.744275 11.544236 10.425878 43 H 11.040880 12.199054 12.305130 11.267134 10.007149 44 H 7.076803 8.229026 8.540005 7.772033 6.543538 45 H 5.409910 6.503103 6.798010 6.086333 4.905011 46 H 6.455281 7.444977 7.325288 6.172242 4.940584 47 H 6.782593 7.941467 8.097231 7.135639 5.821588 48 H 7.837333 8.942404 8.944916 7.837979 6.554841 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626338 5.613503 6.430428 7.190290 7.201266 33 H 3.165503 3.688665 4.093320 4.082867 3.605988 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762665 4.037393 4.989143 5.046242 4.094206 36 H 7.308982 8.318907 9.601046 10.029746 9.215680 37 H 8.331505 9.142507 10.508378 11.151072 10.504459 38 H 10.046099 10.630285 12.013448 12.838982 12.368951 39 H 8.149224 8.191967 9.477386 10.607134 10.581957 40 H 5.905030 6.139393 7.478344 8.484678 8.322874 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739909 3.987979 4.920354 4.975474 4.040176 45 H 3.461001 4.488553 5.708031 6.129181 5.423435 46 H 3.319643 3.649074 4.727856 5.433587 5.217394 47 H 4.007878 4.724290 5.633896 5.957083 5.405072 48 H 2.671971 3.194767 3.927389 4.236574 3.850394 31 32 33 34 35 31 C 0.000000 32 H 6.466858 0.000000 33 H 3.108907 4.161389 0.000000 34 H 4.434594 5.023636 4.981155 0.000000 35 H 2.827905 7.126656 4.780198 3.483847 0.000000 36 H 7.860903 8.795447 8.574431 5.230522 5.211482 37 H 9.129034 8.393006 9.261630 5.632844 6.806446 38 H 11.022786 9.123153 10.880903 7.017972 8.931544 39 H 9.437766 7.382364 9.493517 5.012868 8.081820 40 H 7.130800 6.479494 7.590739 2.756873 5.632949 41 H 3.363415 5.279309 4.251837 3.182748 4.521280 42 H 3.383811 7.968657 4.847215 6.933352 6.052418 43 H 2.132497 7.987052 4.103280 6.554115 4.562706 44 H 2.800016 5.158780 2.677970 3.644755 2.561301 45 H 4.098948 4.602349 3.784050 2.559317 3.028774 46 H 4.242229 7.415062 6.258970 2.653774 3.060115 47 H 4.428845 8.596133 6.840303 3.881954 2.514162 48 H 3.069511 7.887992 5.750312 3.754768 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708607 2.455976 0.000000 39 H 6.282678 4.951702 4.298197 0.000000 40 H 4.744354 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815177 10.099797 7.351974 5.456968 42 H 11.091016 12.233328 13.910144 11.583285 9.503032 43 H 9.723176 11.144933 13.113451 11.541403 9.239375 44 H 6.056277 7.087330 9.032849 8.286932 6.107896 45 H 4.864557 5.513092 7.318917 6.656230 4.598855 46 H 5.799039 6.885484 8.468954 6.399496 4.061802 47 H 5.351749 6.963034 8.869596 7.555311 5.164327 48 H 6.691937 8.110870 9.929634 8.105618 5.719839 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974580 4.513875 0.000000 45 H 4.571386 7.186941 6.069496 1.770132 0.000000 46 H 3.490857 6.387307 6.050756 4.763303 4.411549 47 H 4.893558 6.870196 5.983268 4.909139 4.829102 48 H 3.557954 5.131638 4.544973 4.417829 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724514 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517007326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000350 0.000000734 0.000000345 2 9 0.000000432 0.000001115 0.000000606 3 9 -0.000000223 0.000000343 -0.000000177 4 8 -0.000000017 -0.000000132 -0.000000103 5 7 0.000000647 0.000000104 0.000000282 6 7 0.000000709 -0.000000493 0.000000372 7 7 0.000001028 -0.000000236 0.000000685 8 7 -0.000000314 0.000000171 -0.000000082 9 7 -0.000000532 -0.000002047 -0.000001184 10 6 0.000001014 -0.000001097 -0.000000023 11 6 0.000000838 -0.000000467 0.000000605 12 6 0.000000619 -0.000000010 0.000000319 13 6 -0.000000187 0.000000540 0.000000100 14 6 -0.000000178 0.000000638 0.000000098 15 6 -0.000000623 0.000000921 -0.000000003 16 6 0.000000401 0.000000288 0.000000290 17 6 -0.000000101 0.000000193 -0.000000073 18 6 -0.000000075 -0.000000008 -0.000000213 19 6 -0.000000319 -0.000001852 -0.000000862 20 6 -0.000000263 -0.000000518 -0.000000296 21 6 -0.000000125 -0.000000634 -0.000000498 22 6 -0.000000145 -0.000001152 -0.000000554 23 6 -0.000000388 -0.000001307 -0.000000752 24 6 -0.000000480 -0.000001108 -0.000000783 25 6 -0.000000509 -0.000000748 -0.000000561 26 6 -0.000000005 0.000000549 0.000000281 27 6 -0.000000018 0.000000332 -0.000000069 28 6 -0.000000464 0.000000643 0.000000364 29 6 0.000000024 0.000000954 0.000000271 30 6 0.000000240 0.000001115 0.000000501 31 6 0.000000033 0.000000999 0.000000564 32 1 0.000001029 -0.000001131 0.000000162 33 1 0.000000909 0.000000282 0.000000663 34 1 -0.000000179 -0.000000203 -0.000000118 35 1 -0.000000061 0.000000971 0.000000356 36 1 -0.000000036 0.000000231 0.000000070 37 1 0.000000046 -0.000000545 -0.000000149 38 1 -0.000000071 -0.000001263 -0.000000483 39 1 -0.000000622 -0.000001319 -0.000000927 40 1 -0.000000512 -0.000000568 -0.000000575 41 1 -0.000000304 0.000000077 -0.000000182 42 1 -0.000000077 0.000001099 0.000000423 43 1 0.000000272 0.000001433 0.000000748 44 1 0.000000606 0.000000491 0.000000518 45 1 0.000000502 0.000000051 0.000000394 46 1 -0.000000752 0.000000535 -0.000000261 47 1 -0.000000780 0.000001024 -0.000000065 48 1 -0.000000641 0.000001004 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000086 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= 2.32D-11 DEPred=-1.38D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00254 0.00309 0.00377 0.00753 Eigenvalues --- 0.00880 0.01006 0.01393 0.01484 0.01644 Eigenvalues --- 0.01818 0.01897 0.02031 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02228 Eigenvalues --- 0.02236 0.02240 0.02257 0.02261 0.02265 Eigenvalues --- 0.02279 0.02297 0.02299 0.02330 0.02345 Eigenvalues --- 0.02501 0.02510 0.02542 0.03201 0.04378 Eigenvalues --- 0.04631 0.04953 0.05174 0.05418 0.05522 Eigenvalues --- 0.05608 0.05988 0.06671 0.06745 0.07102 Eigenvalues --- 0.07428 0.08406 0.08550 0.09520 0.12668 Eigenvalues --- 0.15134 0.15765 0.15831 0.15986 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16030 0.16087 0.16230 0.17153 0.17383 Eigenvalues --- 0.18671 0.19416 0.20944 0.22035 0.22267 Eigenvalues --- 0.22620 0.23005 0.23326 0.23376 0.23700 Eigenvalues --- 0.24161 0.24491 0.24566 0.24867 0.24989 Eigenvalues --- 0.25000 0.25115 0.25736 0.25892 0.26313 Eigenvalues --- 0.27661 0.29212 0.29603 0.30108 0.30368 Eigenvalues --- 0.31602 0.32970 0.33979 0.34540 0.34666 Eigenvalues --- 0.34709 0.34890 0.34939 0.35067 0.35482 Eigenvalues --- 0.35534 0.35569 0.35589 0.35605 0.35661 Eigenvalues --- 0.35796 0.35927 0.36053 0.36253 0.36392 Eigenvalues --- 0.38583 0.40524 0.40580 0.42366 0.42774 Eigenvalues --- 0.43337 0.43709 0.46044 0.46106 0.46872 Eigenvalues --- 0.46928 0.47126 0.47274 0.47457 0.47682 Eigenvalues --- 0.48272 0.48607 0.49710 0.51478 0.52134 Eigenvalues --- 0.52656 0.53149 0.53996 0.55934 0.60064 Eigenvalues --- 0.65193 0.66925 1.30990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.80498181D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33266 0.66734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 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2.08947 A55 2.09927 0.00000 -0.00000 0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 0.00000 2.09438 A59 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 -0.00000 0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 -0.00000 0.00000 2.10735 A64 2.08384 -0.00000 0.00000 -0.00000 0.00000 2.08384 A65 2.09197 0.00000 -0.00000 0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 -0.00000 0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 -0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 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0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.026471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926472 6.673691 2 9 0 -1.989201 10.819232 2.821669 3 9 0 2.367836 9.375977 -0.054669 4 8 0 1.084462 8.418398 4.470094 5 7 0 1.125807 11.197572 5.089227 6 7 0 2.143315 10.918572 5.935449 7 7 0 2.702000 12.623228 4.566723 8 7 0 -0.492366 7.381510 6.489987 9 7 0 3.769340 4.254631 11.990025 10 6 0 3.060274 11.796745 5.583466 11 6 0 1.480087 12.213174 4.284117 12 6 0 -0.101833 10.427967 5.115943 13 6 0 -0.055077 9.191362 4.179760 14 6 0 -1.351205 8.339291 4.373915 15 6 0 -1.368994 7.117964 3.444003 16 6 0 -1.478376 7.879596 5.803380 17 6 0 -2.193852 7.228691 8.034191 18 6 0 -0.874545 7.012725 7.765499 19 6 0 2.985404 4.722438 11.278557 20 6 0 0.121009 6.429783 8.682257 21 6 0 -0.114447 6.371352 10.060179 22 6 0 0.818240 5.810027 10.914139 23 6 0 2.013889 5.301789 10.397208 24 6 0 2.264385 5.361774 9.023721 25 6 0 1.322445 5.922277 8.177946 26 6 0 0.069886 9.649342 2.730045 27 6 0 1.179064 9.294870 1.966318 28 6 0 1.283556 9.734267 0.658474 29 6 0 0.320787 10.524749 0.057933 30 6 0 -0.791022 10.885623 0.808382 31 6 0 -0.892838 10.445715 2.114709 32 1 0 4.018852 11.848151 6.080636 33 1 0 0.824964 12.618474 3.526653 34 1 0 0.912619 7.973333 5.323022 35 1 0 -2.207694 8.974823 4.140711 36 1 0 -2.744114 7.002912 8.934807 37 1 0 -1.027515 6.782155 10.475307 38 1 0 0.628920 5.770839 11.980392 39 1 0 3.191632 4.967542 8.624544 40 1 0 1.511183 5.963417 7.112492 41 1 0 1.954057 8.677413 2.399059 42 1 0 0.441174 10.847243 -0.969017 43 1 0 -1.579473 11.502581 0.394503 44 1 0 -0.929781 11.081043 4.841444 45 1 0 -0.239981 10.104708 6.146937 46 1 0 -0.486891 6.499185 3.616915 47 1 0 -2.259998 6.514161 3.627467 48 1 0 -1.377278 7.427917 2.397754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917722 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647793 4.234231 4.799738 0.000000 5 N 5.482008 3.871464 5.596473 2.847603 0.000000 6 N 5.977142 5.175247 6.189630 3.085337 1.352499 7 N 7.665638 5.320431 5.658053 4.506258 2.188582 8 N 2.551362 5.245474 7.415603 2.764324 4.375264 9 N 9.342020 12.661498 13.163094 9.005271 10.139710 10 C 7.254597 5.837830 6.174801 4.068988 2.084573 11 C 6.630311 4.014697 5.259549 3.819873 1.343563 12 C 4.117861 2.996488 5.825906 2.421318 1.449174 13 C 4.045184 2.869706 4.882108 1.407236 2.499299 14 C 2.847117 2.994430 5.875231 2.438848 3.849289 15 C 3.697795 3.804121 5.594928 2.960310 5.057073 16 C 1.734565 4.218175 7.165838 2.938724 4.277938 17 C 1.718387 6.332791 9.531500 4.986535 5.953567 18 C 2.540037 6.338250 8.789370 4.083298 5.355071 19 C 8.187406 11.551474 12.266981 7.976771 9.148403 20 C 3.984808 7.620154 9.490109 4.756590 6.054032 21 C 4.699683 8.700250 10.839725 6.072630 7.038536 22 C 6.072289 9.922799 11.637525 6.957025 7.940393 23 C 6.758192 10.190961 11.223458 6.760752 7.982707 24 C 6.291552 9.292055 9.926817 5.609875 7.129737 25 C 4.977348 7.977272 8.988706 4.476095 6.116174 26 C 5.273580 2.369995 3.620765 2.360585 3.012926 27 C 6.427568 3.618454 2.346091 2.654439 3.657277 28 C 7.590283 4.070320 1.346332 4.037276 4.668803 29 C 7.835927 3.614001 2.350057 4.948442 5.139520 30 C 6.923987 2.343793 3.605867 4.797164 4.700764 31 C 5.610623 1.356952 4.059869 3.683418 3.672598 32 H 8.042896 6.912037 6.817585 4.792463 3.126637 33 H 6.810417 3.413766 5.071500 4.312546 2.133332 34 H 4.118731 4.772470 5.744966 0.977292 3.239727 35 H 2.847543 2.278038 6.220741 3.355054 4.117344 36 H 2.453639 7.246009 10.610097 6.049402 6.881857 37 H 4.423393 8.706377 11.363834 6.572695 7.289895 38 H 6.768913 10.780679 12.683199 7.976319 8.785470 39 H 7.115216 9.734303 9.769425 5.797243 7.455157 40 H 4.919299 7.364970 7.984210 3.631982 5.624811 41 H 6.569798 4.507247 2.584567 2.261077 3.778122 42 H 8.867531 4.502978 2.590885 5.991413 6.106863 43 H 7.360220 2.554600 4.506157 5.763608 5.426970 44 H 4.183770 2.295736 6.144384 3.359278 2.073745 45 H 3.538263 3.824621 6.766955 2.722057 2.044133 46 H 4.193685 4.642430 5.468631 2.623060 5.181055 47 H 3.433618 4.388197 6.570005 3.939740 5.961104 48 H 4.592899 3.472055 4.882130 3.366869 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445799 6.432614 0.000000 9 N 9.149315 11.237351 7.628233 0.000000 10 C 1.317533 1.358382 5.739105 9.921203 0.000000 11 C 2.200627 1.319500 5.665810 11.311945 2.087752 12 C 2.439871 3.603095 3.364730 10.017438 3.477219 13 C 3.301306 4.419154 2.967141 9.999886 4.296956 14 C 4.615490 5.900657 2.476431 10.045375 5.733947 15 C 5.743538 6.938401 3.180558 10.374760 6.788719 16 C 4.729637 6.442586 1.300667 8.885577 5.999314 17 C 6.068851 8.068068 2.302819 7.749407 7.380990 18 C 5.264238 7.382519 1.381664 6.857067 6.567413 19 C 8.224962 10.370705 6.488140 1.157405 9.082152 20 C 5.637722 7.871334 2.467400 5.383580 6.859014 21 C 6.541261 8.786147 3.729546 4.825829 7.717169 22 C 7.255372 9.500419 4.874461 3.505107 8.323676 23 C 7.174420 9.384643 5.086544 2.591374 8.151778 24 C 6.358467 8.531416 4.254271 3.505655 7.340140 25 C 5.537652 7.736074 2.876127 4.827037 6.652875 26 C 4.023017 4.375547 4.426777 11.337377 4.657873 27 C 4.395474 4.489923 5.188276 11.514697 4.783524 28 C 5.476151 5.062854 6.534210 12.830027 5.627264 29 C 6.166189 5.513889 7.205032 13.913365 6.297165 30 C 5.907473 5.417158 6.681964 13.776651 6.201940 31 C 4.903047 4.865881 5.356564 12.553378 5.429978 32 H 2.098294 2.150995 6.361567 9.625211 1.081061 33 H 3.229553 2.145934 6.159748 12.257728 3.146797 34 H 3.250248 5.039385 1.919907 8.150983 4.393033 35 H 5.092202 6.131675 3.316638 10.936950 6.147867 36 H 6.943739 8.962604 3.345273 7.701460 8.240343 37 H 6.911904 9.107073 4.065512 5.629615 8.110872 38 H 8.082938 10.306085 5.830617 3.487294 9.118316 39 H 6.613998 8.678432 4.894427 3.488331 7.476859 40 H 5.132113 7.228559 2.532333 5.639996 6.226180 41 H 4.191022 4.563731 4.939639 10.716478 4.592865 42 H 7.111541 6.237778 8.277652 14.915629 7.120132 43 H 6.700918 6.082292 7.437738 14.683281 6.967003 44 H 3.266062 3.955204 4.073766 10.944581 4.121088 45 H 2.527291 4.182735 2.756299 9.189110 3.751289 46 H 5.641326 6.969581 3.005506 9.657251 6.671870 47 H 6.641896 7.926180 3.474311 10.554183 7.748350 48 H 6.090528 6.952423 4.187074 11.338831 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391013 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897814 3.918826 2.562556 1.535152 0.000000 16 C 5.462652 2.976850 2.526391 1.506938 2.481674 17 C 7.239195 4.809166 4.825253 3.916773 4.665027 18 C 6.686477 4.391026 4.274986 3.672850 4.350964 19 C 10.358537 8.947732 8.922372 8.919747 9.277908 20 C 7.391775 5.362250 5.284865 4.937150 5.489354 21 C 8.368531 6.395447 6.521909 6.142960 6.775330 22 C 9.240970 7.469336 7.586037 7.340177 7.892884 23 C 9.242405 7.658050 7.620108 7.538589 7.942886 24 C 8.367834 6.821732 6.596181 6.599909 6.886138 25 C 7.400144 5.630778 5.345088 5.240326 5.575278 26 C 3.313162 2.515603 1.525463 2.537329 2.997997 27 C 3.738891 3.583957 2.536365 3.621038 3.662659 28 C 4.396464 4.719063 3.806066 4.763656 4.651906 29 C 4.696317 5.076558 4.348408 5.118543 5.091857 30 C 4.359022 4.386288 3.844260 4.417085 4.634200 31 C 3.668927 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221950 6.637960 7.639070 33 H 1.080374 2.860615 3.598072 4.874933 5.922490 34 H 4.401999 2.664062 1.930564 2.481860 3.077032 35 H 4.909910 2.738130 2.163833 1.091722 2.153310 36 H 8.162085 5.770301 5.884786 4.952560 5.661548 37 H 8.608999 6.547642 6.810567 6.305271 7.047596 38 H 10.072776 8.327274 8.545039 8.268999 8.869969 39 H 8.617880 7.278285 6.938146 7.076292 7.229220 40 H 6.860038 5.149780 4.633973 4.619291 4.804811 41 H 4.034811 3.830481 2.733434 3.865118 3.816602 42 H 5.526349 6.123511 5.431217 6.168416 6.054665 43 H 4.999495 5.062630 4.689744 5.088637 5.344962 44 H 2.720257 1.089659 2.184909 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737723 4.183439 46 H 6.079788 4.222639 2.784074 2.169349 1.091280 47 H 6.848224 4.710744 3.511995 2.171218 1.091845 48 H 5.884011 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027141 2.500932 3.716510 1.399115 22 C 5.973058 4.402205 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753895 2.487157 3.717370 1.398334 26 C 3.869691 6.254441 5.761901 10.288426 6.767349 27 C 4.877298 7.243255 6.561707 10.530328 7.377808 28 C 6.126836 8.530620 7.910373 11.865955 8.755126 29 C 6.576016 8.989332 8.553929 12.910051 9.549221 30 C 5.870150 8.219088 7.962902 12.722847 9.093087 31 C 4.531458 6.861643 6.611897 11.479233 7.764553 32 H 6.785707 7.984578 7.082757 8.880439 7.163821 33 H 5.739845 7.647281 7.230530 11.274170 8.085524 34 H 2.440571 4.189879 3.175282 7.094586 3.780695 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597053 2.932779 37 H 4.820224 2.742040 2.723898 4.581611 2.158310 38 H 6.858793 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022155 2.686850 4.590148 2.148079 41 H 4.899746 7.145534 6.290537 9.775019 6.920295 42 H 7.639172 10.054602 9.629456 13.928008 10.619018 43 H 6.510929 8.775445 8.659522 13.611432 9.864674 44 H 3.387557 5.160632 5.010425 9.858852 6.122927 45 H 2.569588 3.956111 3.547221 8.105891 4.479200 46 H 2.769332 4.791474 4.198184 8.597350 5.102162 47 H 2.685133 4.464767 4.392193 9.447947 5.588132 48 H 3.436935 5.698764 5.407200 10.257743 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031816 9.070820 9.025838 7.925240 6.718597 27 C 8.702340 9.609258 9.365977 8.151939 7.069602 28 C 10.082443 10.990671 10.724886 9.489893 8.430613 29 C 10.839052 11.846235 11.706686 10.527072 9.387261 30 C 10.316596 11.422685 11.445187 10.360513 9.133019 31 C 8.963081 10.091946 10.173928 9.140512 7.882374 32 H 7.931977 8.370521 8.093672 7.335734 6.839978 33 H 9.088233 10.046390 10.107024 9.216800 8.168296 34 H 5.105082 5.995781 5.839289 4.726805 3.539121 35 H 6.797046 8.065453 8.393848 7.543036 6.170833 36 H 2.929245 4.246304 5.260325 5.271272 4.275220 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263739 9.056411 8.681521 7.414575 6.433136 42 H 11.915766 12.912208 12.744275 11.544232 10.425874 43 H 11.040884 12.199056 12.305128 11.267128 10.007143 44 H 7.076804 8.229023 8.539993 7.772013 6.543518 45 H 5.409914 6.503102 6.797997 6.086309 4.904987 46 H 6.455285 7.444984 7.325300 6.172259 4.940600 47 H 6.782593 7.941470 8.097243 7.135657 5.821605 48 H 7.837336 8.942409 8.944925 7.837991 6.554852 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626328 5.613489 6.430412 7.190273 7.201252 33 H 3.165513 3.688682 4.093337 4.082878 3.605992 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762666 4.037394 4.989144 5.046243 4.094208 36 H 7.308985 8.318909 9.601048 10.029748 9.215683 37 H 8.331515 9.142518 10.508388 11.151081 10.504467 38 H 10.046106 10.630294 12.013456 12.838989 12.368956 39 H 8.149213 8.191958 9.477377 10.607126 10.581948 40 H 5.905017 6.139380 7.478333 8.484668 8.322864 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987981 4.920356 4.975476 4.040177 45 H 3.461001 4.488553 5.708031 6.129182 5.423435 46 H 3.319643 3.649072 4.727854 5.433586 5.217393 47 H 4.007878 4.724289 5.633895 5.957083 5.405073 48 H 2.671971 3.194767 3.927388 4.236573 3.850394 31 32 33 34 35 31 C 0.000000 32 H 6.466847 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434594 5.023632 4.981161 0.000000 35 H 2.827906 7.126654 4.780196 3.483848 0.000000 36 H 7.860907 8.795474 8.574438 5.230526 5.211481 37 H 9.129042 8.393049 9.261646 5.632856 6.806447 38 H 11.022791 9.123184 10.880912 7.017979 8.931544 39 H 9.437755 7.382312 9.493491 5.012855 8.081817 40 H 7.130789 6.479446 7.590713 2.756853 5.632947 41 H 3.363415 5.279297 4.251856 3.182748 4.521280 42 H 3.383811 7.968639 4.847226 6.933353 6.052419 43 H 2.132497 7.987038 4.103279 6.554115 4.562708 44 H 2.800016 5.158781 2.677965 3.644752 2.561299 45 H 4.098948 4.602353 3.784048 2.559313 3.028775 46 H 4.242229 7.415058 6.258978 2.653779 3.060115 47 H 4.428846 8.596130 6.840306 3.881957 2.514162 48 H 3.069511 7.887985 5.750318 3.754771 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708604 2.455976 0.000000 39 H 6.282681 4.951702 4.298197 0.000000 40 H 4.744358 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815189 10.099807 7.351965 5.456956 42 H 11.091018 12.233337 13.910152 11.583277 9.503024 43 H 9.723179 11.144941 13.113455 11.541393 9.239365 44 H 6.056285 7.087341 9.032851 8.286904 6.107869 45 H 4.864570 5.513108 7.318921 6.656198 4.598822 46 H 5.799032 6.885484 8.468959 6.399516 4.061823 47 H 5.351739 6.963028 8.869596 7.555335 5.164351 48 H 6.691931 8.110870 9.929637 8.105634 5.719854 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974582 4.513876 0.000000 45 H 4.571386 7.186942 6.069497 1.770132 0.000000 46 H 3.490856 6.387306 6.050756 4.763301 4.411550 47 H 4.893557 6.870195 5.983269 4.909137 4.829102 48 H 3.557953 5.131637 4.544974 4.417828 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517784699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2310 216. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000140 0.000000748 0.000000276 2 9 0.000000354 0.000001112 0.000000654 3 9 -0.000000347 0.000000398 -0.000000087 4 8 -0.000000117 -0.000000063 -0.000000103 5 7 0.000000695 -0.000000128 0.000000379 6 7 0.000000729 -0.000000565 0.000000223 7 7 0.000001072 -0.000000484 0.000000462 8 7 -0.000000220 0.000000023 -0.000000030 9 7 -0.000000396 -0.000002161 -0.000001056 10 6 0.000000911 -0.000000809 0.000000285 11 6 0.000000875 -0.000000180 0.000000537 12 6 0.000000535 0.000000166 0.000000373 13 6 0.000000045 0.000000373 0.000000174 14 6 -0.000000162 0.000000662 0.000000110 15 6 -0.000000631 0.000000835 -0.000000064 16 6 -0.000000039 0.000000391 0.000000158 17 6 -0.000000037 0.000000249 0.000000040 18 6 -0.000000145 -0.000000041 -0.000000221 19 6 -0.000000683 -0.000001606 -0.000001195 20 6 -0.000000256 -0.000000496 -0.000000360 21 6 -0.000000085 -0.000000654 -0.000000337 22 6 -0.000000015 -0.000001149 -0.000000558 23 6 -0.000000287 -0.000001383 -0.000000668 24 6 -0.000000526 -0.000001180 -0.000000657 25 6 -0.000000417 -0.000000796 -0.000000557 26 6 0.000000008 0.000000557 0.000000226 27 6 -0.000000145 0.000000370 0.000000037 28 6 -0.000000220 0.000000582 0.000000140 29 6 -0.000000033 0.000000963 0.000000335 30 6 0.000000157 0.000001124 0.000000541 31 6 0.000000161 0.000000930 0.000000469 32 1 0.000001002 -0.000001128 0.000000185 33 1 0.000000936 0.000000216 0.000000651 34 1 -0.000000182 -0.000000131 -0.000000158 35 1 -0.000000037 0.000000956 0.000000355 36 1 -0.000000043 0.000000249 0.000000083 37 1 0.000000056 -0.000000476 -0.000000150 38 1 -0.000000060 -0.000001205 -0.000000527 39 1 -0.000000669 -0.000001366 -0.000000948 40 1 -0.000000540 -0.000000629 -0.000000580 41 1 -0.000000295 0.000000094 -0.000000152 42 1 -0.000000058 0.000001099 0.000000401 43 1 0.000000271 0.000001422 0.000000736 44 1 0.000000639 0.000000464 0.000000574 45 1 0.000000504 0.000000037 0.000000344 46 1 -0.000000760 0.000000554 -0.000000261 47 1 -0.000000764 0.000001044 -0.000000067 48 1 -0.000000641 0.000001011 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002161 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000038 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= -8.19D-12 DEPred=-3.03D-11 R= 2.70D-01 Trust test= 2.70D-01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00297 0.00369 0.00392 0.00680 Eigenvalues --- 0.00877 0.00997 0.01422 0.01459 0.01638 Eigenvalues --- 0.01818 0.01899 0.02039 0.02117 0.02125 Eigenvalues --- 0.02176 0.02186 0.02213 0.02221 0.02228 Eigenvalues --- 0.02236 0.02240 0.02252 0.02261 0.02265 Eigenvalues --- 0.02279 0.02298 0.02301 0.02328 0.02349 Eigenvalues --- 0.02503 0.02510 0.02544 0.03199 0.04384 Eigenvalues --- 0.04624 0.04912 0.05153 0.05405 0.05520 Eigenvalues --- 0.05609 0.05997 0.06489 0.06741 0.07015 Eigenvalues --- 0.07498 0.08376 0.08559 0.09530 0.12685 Eigenvalues --- 0.14957 0.15761 0.15834 0.15983 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16033 0.16089 0.16228 0.17096 0.17271 Eigenvalues --- 0.18677 0.19391 0.21079 0.22034 0.22249 Eigenvalues --- 0.22956 0.23010 0.23331 0.23364 0.23723 Eigenvalues --- 0.24161 0.24437 0.24560 0.24844 0.24986 Eigenvalues --- 0.25000 0.25114 0.25730 0.25903 0.26303 Eigenvalues --- 0.27560 0.29149 0.29606 0.30128 0.30391 Eigenvalues --- 0.31557 0.32978 0.33977 0.34536 0.34661 Eigenvalues --- 0.34708 0.34886 0.34936 0.35069 0.35486 Eigenvalues --- 0.35533 0.35571 0.35591 0.35605 0.35665 Eigenvalues --- 0.35795 0.35927 0.36048 0.36254 0.36388 Eigenvalues --- 0.38579 0.40476 0.40629 0.42420 0.42770 Eigenvalues --- 0.43310 0.43658 0.46023 0.46106 0.46885 Eigenvalues --- 0.46958 0.47179 0.47274 0.47482 0.47703 Eigenvalues --- 0.48253 0.48612 0.49784 0.51564 0.52134 Eigenvalues --- 0.52658 0.53212 0.54003 0.55943 0.60080 Eigenvalues --- 0.65071 0.66902 1.30889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.56277657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27298824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 -0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 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0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.055259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978062 7.926489 6.673697 2 9 0 -1.989207 10.819222 2.821662 3 9 0 2.367845 9.375984 -0.054664 4 8 0 1.084464 8.418406 4.470098 5 7 0 1.125798 11.197578 5.089228 6 7 0 2.143300 10.918586 5.935460 7 7 0 2.701991 12.623237 4.566730 8 7 0 -0.492365 7.381506 6.489984 9 7 0 3.769336 4.254609 11.990016 10 6 0 3.060259 11.796761 5.583481 11 6 0 1.480082 12.213177 4.284116 12 6 0 -0.101840 10.427970 5.115941 13 6 0 -0.055077 9.191363 4.179760 14 6 0 -1.351202 8.339288 4.373913 15 6 0 -1.368983 7.117959 3.444005 16 6 0 -1.478374 7.879596 5.803379 17 6 0 -2.193845 7.228708 8.034197 18 6 0 -0.874541 7.012730 7.765500 19 6 0 2.985401 4.722421 11.278550 20 6 0 0.121011 6.429782 8.682256 21 6 0 -0.114433 6.371374 10.060181 22 6 0 0.818254 5.810043 10.914139 23 6 0 2.013887 5.301778 10.397202 24 6 0 2.264372 5.361740 9.023713 25 6 0 1.322433 5.922249 8.177940 26 6 0 0.069886 9.649342 2.730044 27 6 0 1.179068 9.294874 1.966320 28 6 0 1.283561 9.734270 0.658476 29 6 0 0.320790 10.524746 0.057932 30 6 0 -0.791024 10.885616 0.808377 31 6 0 -0.892840 10.445709 2.114705 32 1 0 4.018833 11.848173 6.080659 33 1 0 0.824963 12.618470 3.526644 34 1 0 0.912620 7.973337 5.323024 35 1 0 -2.207693 8.974815 4.140706 36 1 0 -2.744106 7.002936 8.934816 37 1 0 -1.027489 6.782199 10.475312 38 1 0 0.628943 5.770873 11.980394 39 1 0 3.191608 4.967487 8.624531 40 1 0 1.511161 5.963372 7.112483 41 1 0 1.954063 8.677422 2.399064 42 1 0 0.441177 10.847239 -0.969018 43 1 0 -1.579476 11.502569 0.394495 44 1 0 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6.332786 9.531499 4.986531 5.953554 18 C 2.540037 6.338248 8.789369 4.083296 5.355067 19 C 8.187406 11.551478 12.266979 7.976771 9.148414 20 C 3.984808 7.620155 9.490108 4.756589 6.054033 21 C 4.699683 8.700246 10.839717 6.072621 7.038522 22 C 6.072289 9.922796 11.637517 6.957017 7.940384 23 C 6.758192 10.190964 11.223456 6.760752 7.982716 24 C 6.291551 9.292065 9.926822 5.609884 7.129763 25 C 4.977346 7.977280 8.988712 4.476105 6.116199 26 C 5.273577 2.369995 3.620765 2.360585 3.012928 27 C 6.427566 3.618454 2.346091 2.654440 3.657277 28 C 7.590282 4.070320 1.346331 4.037276 4.668804 29 C 7.835925 3.614001 2.350057 4.948442 5.139522 30 C 6.923983 2.343793 3.605867 4.797164 4.700767 31 C 5.610617 1.356952 4.059869 3.683418 3.672601 32 H 8.042875 6.912043 6.817600 4.792466 3.126637 33 H 6.810406 3.413773 5.071485 4.312538 2.133332 34 H 4.118727 4.772470 5.744966 0.977292 3.239728 35 H 2.847543 2.278036 6.220740 3.355054 4.117345 36 H 2.453639 7.246003 10.610097 6.049398 6.881840 37 H 4.423394 8.706366 11.363821 6.572680 7.289864 38 H 6.768914 10.780673 12.683187 7.976308 8.785452 39 H 7.115214 9.734317 9.769435 5.797259 7.455198 40 H 4.919297 7.364984 7.984224 3.632005 5.624853 41 H 6.569798 4.507247 2.584567 2.261078 3.778120 42 H 8.867529 4.502978 2.590885 5.991414 6.106865 43 H 7.360215 2.554600 4.506157 5.763608 5.426974 44 H 4.183756 2.295737 6.144382 3.359278 2.073745 45 H 3.538244 3.824620 6.766955 2.722057 2.044133 46 H 4.193695 4.642429 5.468634 2.623060 5.181054 47 H 3.433634 4.388196 6.570007 3.939740 5.961103 48 H 4.592909 3.472055 4.882132 3.366869 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445803 6.432617 0.000000 9 N 9.149330 11.237363 7.628232 0.000000 10 C 1.317533 1.358382 5.739108 9.921216 0.000000 11 C 2.200627 1.319500 5.665814 11.311957 2.087753 12 C 2.439871 3.603095 3.364736 10.017450 3.477219 13 C 3.301309 4.419154 2.967144 9.999889 4.296958 14 C 4.615490 5.900658 2.476430 10.045373 5.733948 15 C 5.743540 6.938402 3.180552 10.374748 6.788722 16 C 4.729633 6.442583 1.300667 8.885576 5.999310 17 C 6.068832 8.068053 2.302819 7.749406 7.380971 18 C 5.264231 7.382513 1.381664 6.857066 6.567406 19 C 8.224975 10.370715 6.488139 1.157405 9.082164 20 C 5.637721 7.871333 2.467400 5.383579 6.859012 21 C 6.541240 8.786127 3.729544 4.825828 7.717145 22 C 7.255357 9.500404 4.874460 3.505107 8.323658 23 C 7.174429 9.384650 5.086543 2.591374 8.151786 24 C 6.358499 8.531444 4.254272 3.505654 7.340172 25 C 5.537682 7.736100 2.876128 4.827037 6.652905 26 C 4.023023 4.375550 4.426778 11.337379 4.657880 27 C 4.395481 4.489924 5.188276 11.514697 4.783532 28 C 5.476159 5.062857 6.534210 12.830026 5.627274 29 C 6.166197 5.513895 7.205032 13.913365 6.297175 30 C 5.907480 5.417166 6.681964 13.776653 6.201950 31 C 4.903053 4.865888 5.356566 12.553381 5.429986 32 H 2.098294 2.150995 6.361570 9.625225 1.081061 33 H 3.229553 2.145934 6.159751 12.257739 3.146797 34 H 3.250253 5.039385 1.919907 8.150984 4.393036 35 H 5.092202 6.131677 3.316639 10.936950 6.147869 36 H 6.943716 8.962584 3.345273 7.701459 8.240319 37 H 6.911864 9.107035 4.065509 5.629615 8.110828 38 H 8.082912 10.306058 5.830615 3.487293 9.118285 39 H 6.614049 8.678478 4.894429 3.488331 7.476913 40 H 5.132166 7.228605 2.532335 5.639996 6.226233 41 H 4.191029 4.563729 4.939639 10.716476 4.592871 42 H 7.111549 6.237784 8.277653 14.915629 7.120143 43 H 6.700924 6.082301 7.437739 14.683284 6.967013 44 H 3.266060 3.955205 4.073773 10.944595 4.121087 45 H 2.527288 4.182734 2.756307 9.189124 3.751287 46 H 5.641328 6.969580 3.005498 9.657236 6.671872 47 H 6.641897 7.926180 3.474304 10.554168 7.748351 48 H 6.090531 6.952425 4.187069 11.338819 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391011 1.551714 0.000000 14 C 4.799088 2.544426 1.563224 0.000000 15 C 5.897814 3.918826 2.562556 1.535152 0.000000 16 C 5.462650 2.976848 2.526390 1.506938 2.481674 17 C 7.239183 4.809156 4.825249 3.916773 4.665032 18 C 6.686474 4.391025 4.274985 3.672849 4.350962 19 C 10.358547 8.947743 8.922374 8.919745 9.277896 20 C 7.391776 5.362254 5.284866 4.937149 5.489349 21 C 8.368516 6.395439 6.521902 6.142957 6.775328 22 C 9.240960 7.469332 7.586033 7.340175 7.892880 23 C 9.242413 7.658059 7.620110 7.538588 7.942876 24 C 8.367859 6.821754 6.596191 6.599909 6.886125 25 C 7.400168 5.630800 5.345099 5.240326 5.575265 26 C 3.313161 2.515603 1.525463 2.537330 2.997997 27 C 3.738887 3.583957 2.536365 3.621038 3.662660 28 C 4.396461 4.719063 3.806066 4.763657 4.651908 29 C 4.696317 5.076558 4.348408 5.118543 5.091859 30 C 4.359025 4.386288 3.844260 4.417085 4.634200 31 C 3.668930 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464034 5.221953 6.637961 7.639073 33 H 1.080374 2.860615 3.598068 4.874932 5.922487 34 H 4.401998 2.664064 1.930564 2.481858 3.077028 35 H 4.909912 2.738130 2.163833 1.091722 2.153310 36 H 8.162069 5.770289 5.884781 4.952560 5.661555 37 H 8.608969 6.547621 6.810553 6.305267 7.047598 38 H 10.072756 8.327264 8.545030 8.268995 8.869966 39 H 8.617920 7.278316 6.938162 7.076292 7.229203 40 H 6.860079 5.149814 4.633993 4.619292 4.804793 41 H 4.034804 3.830480 2.733433 3.865118 3.816603 42 H 5.526349 6.123511 5.431217 6.168416 6.054666 43 H 4.999501 5.062630 4.689744 5.088637 5.344963 44 H 2.720259 1.089659 2.184910 2.813076 4.225133 45 H 3.297630 1.089279 2.176735 2.737722 4.183438 46 H 6.079786 4.222639 2.784075 2.169349 1.091280 47 H 6.848224 4.710745 3.511995 2.171218 1.091845 48 H 5.884011 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737605 6.605444 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027142 2.500932 3.716509 1.399115 22 C 5.973057 4.402206 3.771729 2.451988 2.418992 23 C 6.320146 5.196332 4.265704 1.433969 2.792206 24 C 5.542408 4.933600 3.763196 2.452122 2.418946 25 C 4.161041 3.753893 2.487157 3.717369 1.398334 26 C 3.869690 6.254438 5.761900 10.288427 6.767349 27 C 4.877298 7.243253 6.561706 10.530327 7.377807 28 C 6.126837 8.530618 7.910372 11.865954 8.755125 29 C 6.576015 8.989330 8.553928 12.910050 9.549221 30 C 5.870149 8.219085 7.962901 12.722849 9.093087 31 C 4.531457 6.861639 6.611896 11.479235 7.764554 32 H 6.785703 7.984556 7.082748 8.880450 7.163817 33 H 5.739844 7.647272 7.230529 11.274180 8.085527 34 H 2.440570 4.189875 3.175280 7.094587 3.780693 35 H 2.120352 4.267125 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205145 6.597051 2.932778 37 H 4.820222 2.742044 2.723898 4.581611 2.158310 38 H 6.858791 5.066152 4.644137 2.672963 3.401452 39 H 6.184498 5.870666 4.631903 2.673274 3.401500 40 H 3.784572 4.022151 2.686849 4.590148 2.148079 41 H 4.899746 7.145533 6.290536 9.775017 6.920294 42 H 7.639172 10.054601 9.629454 13.928008 10.619018 43 H 6.510928 8.775442 8.659521 13.611435 9.864675 44 H 3.387557 5.160624 5.010427 9.858865 6.122932 45 H 2.569585 3.956097 3.547220 8.105904 4.479206 46 H 2.769333 4.791479 4.198181 8.597335 5.102154 47 H 2.685134 4.464776 4.392192 9.447933 5.588126 48 H 3.436935 5.698768 5.407199 10.257731 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031809 9.070815 9.025839 7.925249 6.718606 27 C 8.702332 9.609251 9.365977 8.151946 7.069609 28 C 10.082436 10.990664 10.724885 9.489899 8.430620 29 C 10.839045 11.846229 11.706686 10.527078 9.387268 30 C 10.316590 11.422681 11.445189 10.360521 9.133026 31 C 8.963075 10.091941 10.173930 9.140521 7.882382 32 H 7.931948 8.370499 8.093679 7.335769 6.840010 33 H 9.088222 10.046383 10.107032 9.216821 8.168317 34 H 5.105073 5.995774 5.839289 4.726813 3.539131 35 H 6.797045 8.065453 8.393848 7.543038 6.170835 36 H 2.929248 4.246306 5.260324 5.271269 4.275217 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082824 41 H 8.263731 9.056403 8.681519 7.414581 6.433144 42 H 11.915759 12.912202 12.744275 11.544237 10.425880 43 H 11.040878 12.199052 12.305130 11.267136 10.007150 44 H 7.076798 8.229022 8.540004 7.772035 6.543540 45 H 5.409905 6.503099 6.798009 6.086335 4.905012 46 H 6.455281 7.444977 7.325287 6.172241 4.940583 47 H 6.782594 7.941468 8.097231 7.135638 5.821586 48 H 7.837333 8.942404 8.944916 7.837978 6.554840 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626336 5.613500 6.430425 7.190287 7.201263 33 H 3.165506 3.688670 4.093325 4.082871 3.605991 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094206 36 H 7.308982 8.318907 9.601046 10.029746 9.215679 37 H 8.331502 9.142504 10.508375 11.151069 10.504456 38 H 10.046096 10.630283 12.013446 12.838979 12.368948 39 H 8.149227 8.191970 9.477389 10.607137 10.581960 40 H 5.905034 6.139396 7.478347 8.484681 8.322878 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987980 4.920354 4.975474 4.040176 45 H 3.461001 4.488553 5.708031 6.129181 5.423435 46 H 3.319644 3.649075 4.727857 5.433588 5.217395 47 H 4.007878 4.724290 5.633896 5.957084 5.405073 48 H 2.671972 3.194768 3.927390 4.236575 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466857 0.000000 33 H 3.108908 4.161389 0.000000 34 H 4.434594 5.023637 4.981157 0.000000 35 H 2.827905 7.126656 4.780198 3.483847 0.000000 36 H 7.860902 8.795446 8.574427 5.230522 5.211481 37 H 9.129031 8.392999 9.261622 5.632842 6.806444 38 H 11.022783 9.123147 10.880897 7.017970 8.931543 39 H 9.437769 7.382373 9.493525 5.012870 8.081820 40 H 7.130803 6.479503 7.590747 2.756877 5.632950 41 H 3.363415 5.279307 4.251842 3.182748 4.521280 42 H 3.383811 7.968654 4.847219 6.933352 6.052418 43 H 2.132497 7.987050 4.103281 6.554115 4.562707 44 H 2.800016 5.158780 2.677969 3.644755 2.561301 45 H 4.098948 4.602350 3.784049 2.559317 3.028774 46 H 4.242230 7.415061 6.258973 2.653773 3.060115 47 H 4.428846 8.596132 6.840305 3.881953 2.514162 48 H 3.069512 7.887991 5.750315 3.754767 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.708608 2.455976 0.000000 39 H 6.282677 4.951702 4.298197 0.000000 40 H 4.744353 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815175 10.099795 7.351978 5.456972 42 H 11.091016 12.233325 13.910142 11.583288 9.503036 43 H 9.723175 11.144930 13.113448 11.541405 9.239378 44 H 6.056274 7.087324 9.032844 8.286935 6.107900 45 H 4.864554 5.513085 7.318911 6.656233 4.598860 46 H 5.799039 6.885485 8.468955 6.399494 4.061799 47 H 5.351750 6.963037 8.869598 7.555309 5.164324 48 H 6.691937 8.110871 9.929634 8.105617 5.719838 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974580 4.513875 0.000000 45 H 4.571386 7.186941 6.069496 1.770132 0.000000 46 H 3.490858 6.387308 6.050757 4.763303 4.411549 47 H 4.893558 6.870197 5.983269 4.909139 4.829101 48 H 3.557954 5.131639 4.544975 4.417829 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724514 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517467263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3072 1700. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000210 0.000000713 0.000000310 2 9 0.000000423 0.000001117 0.000000615 3 9 -0.000000246 0.000000349 -0.000000164 4 8 -0.000000041 -0.000000126 -0.000000094 5 7 0.000000639 0.000000059 0.000000269 6 7 0.000000747 -0.000000530 0.000000377 7 7 0.000001039 -0.000000331 0.000000586 8 7 -0.000000378 0.000000230 -0.000000174 9 7 -0.000000570 -0.000002029 -0.000001214 10 6 0.000001015 -0.000001014 0.000000065 11 6 0.000000812 -0.000000335 0.000000604 12 6 0.000000571 0.000000007 0.000000327 13 6 -0.000000170 0.000000516 0.000000117 14 6 -0.000000189 0.000000653 0.000000135 15 6 -0.000000626 0.000000899 -0.000000006 16 6 0.000000310 0.000000327 0.000000164 17 6 -0.000000150 0.000000198 0.000000001 18 6 -0.000000109 -0.000000037 -0.000000160 19 6 -0.000000190 -0.000001924 -0.000000753 20 6 -0.000000256 -0.000000524 -0.000000274 21 6 -0.000000129 -0.000000656 -0.000000408 22 6 -0.000000234 -0.000001107 -0.000000535 23 6 -0.000000419 -0.000001294 -0.000000755 24 6 -0.000000476 -0.000001101 -0.000000879 25 6 -0.000000444 -0.000000757 -0.000000587 26 6 0.000000017 0.000000540 0.000000272 27 6 -0.000000053 0.000000343 -0.000000049 28 6 -0.000000428 0.000000638 0.000000323 29 6 0.000000025 0.000000947 0.000000285 30 6 0.000000230 0.000001122 0.000000497 31 6 0.000000052 0.000000978 0.000000558 32 1 0.000001020 -0.000001136 0.000000161 33 1 0.000000931 0.000000262 0.000000686 34 1 -0.000000150 -0.000000194 -0.000000131 35 1 -0.000000041 0.000000955 0.000000369 36 1 -0.000000028 0.000000226 0.000000074 37 1 0.000000051 -0.000000544 -0.000000153 38 1 -0.000000073 -0.000001263 -0.000000489 39 1 -0.000000613 -0.000001324 -0.000000934 40 1 -0.000000513 -0.000000573 -0.000000580 41 1 -0.000000306 0.000000078 -0.000000174 42 1 -0.000000074 0.000001099 0.000000419 43 1 0.000000268 0.000001436 0.000000745 44 1 0.000000629 0.000000476 0.000000538 45 1 0.000000509 0.000000060 0.000000369 46 1 -0.000000760 0.000000539 -0.000000267 47 1 -0.000000768 0.000001032 -0.000000069 48 1 -0.000000640 0.000001002 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000081 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 30 DE= 1.77D-11 DEPred=-7.06D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00256 0.00310 0.00377 0.00745 Eigenvalues --- 0.00876 0.01005 0.01399 0.01493 0.01644 Eigenvalues --- 0.01818 0.01898 0.02030 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02229 Eigenvalues --- 0.02236 0.02240 0.02258 0.02261 0.02266 Eigenvalues --- 0.02279 0.02298 0.02300 0.02333 0.02348 Eigenvalues --- 0.02500 0.02511 0.02543 0.03202 0.04377 Eigenvalues --- 0.04635 0.04951 0.05172 0.05418 0.05524 Eigenvalues --- 0.05609 0.05988 0.06669 0.06744 0.07114 Eigenvalues --- 0.07434 0.08410 0.08550 0.09518 0.12660 Eigenvalues --- 0.15149 0.15783 0.15843 0.15986 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16032 0.16094 0.16247 0.17166 0.17365 Eigenvalues --- 0.18670 0.19419 0.20993 0.22034 0.22286 Eigenvalues --- 0.22703 0.23006 0.23313 0.23390 0.23702 Eigenvalues --- 0.24168 0.24504 0.24617 0.24881 0.24991 Eigenvalues --- 0.25005 0.25126 0.25733 0.25898 0.26317 Eigenvalues --- 0.27642 0.29231 0.29603 0.30136 0.30384 Eigenvalues --- 0.31640 0.32982 0.33983 0.34540 0.34669 Eigenvalues --- 0.34710 0.34882 0.34941 0.35069 0.35484 Eigenvalues --- 0.35534 0.35570 0.35591 0.35608 0.35668 Eigenvalues --- 0.35796 0.35928 0.36050 0.36257 0.36393 Eigenvalues --- 0.38647 0.40494 0.40552 0.42395 0.42775 Eigenvalues --- 0.43341 0.43718 0.46084 0.46105 0.46887 Eigenvalues --- 0.46973 0.47156 0.47276 0.47461 0.47706 Eigenvalues --- 0.48285 0.48611 0.49800 0.51618 0.52145 Eigenvalues --- 0.52663 0.53162 0.53998 0.55963 0.60085 Eigenvalues --- 0.65337 0.66932 1.30913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.64067729D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28966337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 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 0.000341 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.440295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926409 6.673670 2 9 0 -1.989186 10.819258 2.821688 3 9 0 2.367815 9.375959 -0.054683 4 8 0 1.084454 8.418372 4.470080 5 7 0 1.125834 11.197550 5.089225 6 7 0 2.143362 10.918522 5.935413 7 7 0 2.702020 12.623213 4.566720 8 7 0 -0.492368 7.381521 6.489991 9 7 0 3.769353 4.254703 11.990055 10 6 0 3.060317 11.796701 5.583431 11 6 0 1.480098 12.213173 4.284135 12 6 0 -0.101811 10.427953 5.115951 13 6 0 -0.055076 9.191353 4.179760 14 6 0 -1.351213 8.339299 4.373916 15 6 0 -1.369028 7.117982 3.443992 16 6 0 -1.478382 7.879588 5.803377 17 6 0 -2.193871 7.228631 8.034170 18 6 0 -0.874554 7.012707 7.765494 19 6 0 2.985413 4.722495 11.278581 20 6 0 0.121004 6.429783 8.682258 21 6 0 -0.114478 6.371312 10.060174 22 6 0 0.818213 5.810004 10.914141 23 6 0 2.013893 5.301826 10.397223 24 6 0 2.264416 5.361852 9.023743 25 6 0 1.322471 5.922336 8.177961 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179054 9.294858 1.966310 28 6 0 1.283544 9.734260 0.658469 29 6 0 0.320783 10.524759 0.057937 30 6 0 -0.791018 10.885644 0.808394 31 6 0 -0.892832 10.445730 2.114719 32 1 0 4.018908 11.848087 6.080577 33 1 0 0.824956 12.618498 3.526700 34 1 0 0.912617 7.973317 5.323015 35 1 0 -2.207695 8.974845 4.140727 36 1 0 -2.744139 7.002825 8.934775 37 1 0 -1.027571 6.782069 10.475293 38 1 0 0.628872 5.770785 11.980389 39 1 0 3.191687 4.967667 8.624576 40 1 0 1.511230 5.963507 7.112512 41 1 0 1.954040 8.677388 2.399044 42 1 0 0.441168 10.847256 -0.969012 43 1 0 -1.579462 11.502615 0.394523 44 1 0 -0.929755 11.081038 4.841462 45 1 0 -0.239954 10.104690 6.146944 46 1 0 -0.486930 6.499192 3.616889 47 1 0 -2.260037 6.514187 3.627461 48 1 0 -1.377320 7.427945 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917750 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647805 4.234232 4.799736 0.000000 5 N 5.482062 3.871457 5.596472 2.847610 0.000000 6 N 5.977208 5.175238 6.189598 3.085326 1.352499 7 N 7.665692 5.320414 5.658067 4.506279 2.188582 8 N 2.551362 5.245470 7.415604 2.764321 4.375248 9 N 9.342020 12.661481 13.163102 9.005267 10.139662 10 C 7.254661 5.837816 6.174778 4.068991 2.084573 11 C 6.630357 4.014683 5.259579 3.819898 1.343563 12 C 4.117910 2.996489 5.825907 2.421320 1.449174 13 C 4.045204 2.869707 4.882108 1.407236 2.499300 14 C 2.847115 2.994432 5.875230 2.438847 3.849289 15 C 3.697762 3.804117 5.594925 2.960311 5.057074 16 C 1.734566 4.218182 7.165838 2.938724 4.277946 17 C 1.718387 6.332809 9.531502 4.986545 5.953608 18 C 2.540037 6.338253 8.789373 4.083303 5.355079 19 C 8.187406 11.551459 12.266989 7.976768 9.148360 20 C 3.984808 7.620150 9.490113 4.756592 6.054021 21 C 4.699681 8.700255 10.839742 6.072647 7.038556 22 C 6.072287 9.922798 11.637542 6.957039 7.940398 23 C 6.758193 10.190949 11.223465 6.760750 7.982672 24 C 6.291554 9.292035 9.926810 5.609855 7.129668 25 C 4.977350 7.977254 8.988697 4.476073 6.116112 26 C 5.273595 2.369995 3.620765 2.360584 3.012923 27 C 6.427574 3.618454 2.346091 2.654437 3.657276 28 C 7.590288 4.070319 1.346332 4.037274 4.668800 29 C 7.835936 3.614001 2.350057 4.948440 5.139515 30 C 6.924002 2.343793 3.605867 4.797163 4.700758 31 C 5.610642 1.356953 4.059869 3.683418 3.672592 32 H 8.042965 6.912022 6.817547 4.792460 3.126636 33 H 6.810452 3.413751 5.071565 4.312582 2.133333 34 H 4.118744 4.772471 5.744967 0.977292 3.239721 35 H 2.847547 2.278041 6.220744 3.355053 4.117339 36 H 2.453638 7.246031 10.610099 6.049414 6.881909 37 H 4.423389 8.706393 11.363859 6.572726 7.289948 38 H 6.768911 10.780683 12.683224 7.976341 8.785493 39 H 7.115218 9.734274 9.769408 5.797209 7.455058 40 H 4.919304 7.364945 7.984188 3.631935 5.624715 41 H 6.569801 4.507247 2.584567 2.261075 3.778123 42 H 8.867539 4.502978 2.590885 5.991412 6.106858 43 H 7.360237 2.554600 4.506157 5.763607 5.426962 44 H 4.183819 2.295737 6.144387 3.359279 2.073743 45 H 3.538323 3.824624 6.766955 2.722058 2.044135 46 H 4.193653 4.642424 5.468619 2.623058 5.181057 47 H 3.433563 4.388196 6.570002 3.939740 5.961104 48 H 4.592869 3.472048 4.882132 3.366875 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445785 6.432606 0.000000 9 N 9.149263 11.237306 7.628234 0.000000 10 C 1.317534 1.358382 5.739097 9.921153 0.000000 11 C 2.200627 1.319500 5.665799 11.311901 2.087752 12 C 2.439872 3.603094 3.364710 10.017396 3.477220 13 C 3.301297 4.419161 2.967134 9.999874 4.296953 14 C 4.615487 5.900660 2.476434 10.045381 5.733947 15 C 5.743532 6.938409 3.180580 10.374801 6.788719 16 C 4.729649 6.442598 1.300666 8.885577 5.999328 17 C 6.068909 8.068114 2.302819 7.749407 7.381047 18 C 5.264257 7.382534 1.381665 6.857067 6.567435 19 C 8.224916 10.370667 6.488141 1.157405 9.082110 20 C 5.637718 7.871332 2.467401 5.383580 6.859015 21 C 6.541301 8.786180 3.729548 4.825828 7.717214 22 C 7.255391 9.500437 4.874463 3.505107 8.323703 23 C 7.174384 9.384615 5.086545 2.591374 8.151748 24 C 6.358382 8.531350 4.254271 3.505655 7.340060 25 C 5.537577 7.736018 2.876126 4.827037 6.652808 26 C 4.022997 4.375548 4.426774 11.337370 4.657858 27 C 4.395447 4.489934 5.188275 11.514697 4.783506 28 C 5.476121 5.062860 6.534210 12.830029 5.627241 29 C 6.166163 5.513885 7.205031 13.913363 6.297140 30 C 5.907452 5.417146 6.681962 13.776643 6.201917 31 C 4.903031 4.865871 5.356562 12.553367 5.429960 32 H 2.098294 2.150995 6.361560 9.625159 1.081061 33 H 3.229553 2.145934 6.159737 12.257688 3.146797 34 H 3.250230 5.039393 1.919905 8.150978 4.393028 35 H 5.092197 6.131668 3.316635 10.936946 6.147862 36 H 6.943812 8.962663 3.345274 7.701460 8.240416 37 H 6.911988 9.107143 4.065515 5.629614 8.110960 38 H 8.082983 10.306125 5.830619 3.487294 9.118369 39 H 6.613868 8.678327 4.894426 3.488332 7.476732 40 H 5.131991 7.228467 2.532331 5.639995 6.226067 41 H 4.190994 4.563752 4.939639 10.716482 4.592851 42 H 7.111514 6.237772 8.277653 14.915629 7.120105 43 H 6.700899 6.082274 7.437736 14.683269 6.966979 44 H 3.266067 3.955196 4.073744 10.944535 4.121088 45 H 2.527304 4.182735 2.756274 9.189060 3.751297 46 H 5.641318 6.969593 3.005536 9.657307 6.671870 47 H 6.641892 7.926185 3.474335 10.554231 7.748350 48 H 6.090519 6.952430 4.187095 11.338875 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391024 1.551715 0.000000 14 C 4.799091 2.544425 1.563222 0.000000 15 C 5.897824 3.918826 2.562555 1.535152 0.000000 16 C 5.462660 2.976856 2.526393 1.506939 2.481673 17 C 7.239230 4.809197 4.825267 3.916773 4.665012 18 C 6.686485 4.391027 4.274989 3.672853 4.350972 19 C 10.358499 8.947693 8.922361 8.919753 9.277946 20 C 7.391767 5.362235 5.284862 4.937154 5.489375 21 C 8.368550 6.395455 6.521919 6.142964 6.775343 22 C 9.240976 7.469331 7.586043 7.340183 7.892905 23 C 9.242375 7.658017 7.620099 7.538594 7.942921 24 C 8.367774 6.821675 6.596158 6.599913 6.886184 25 C 7.400091 5.630726 5.345065 5.240329 5.575320 26 C 3.313174 2.515603 1.525464 2.537329 2.997994 27 C 3.738917 3.583958 2.536365 3.621037 3.662657 28 C 4.396487 4.719064 3.806066 4.763655 4.651902 29 C 4.696329 5.076560 4.348409 5.118543 5.091852 30 C 4.359022 4.386289 3.844261 4.417085 4.634194 31 C 3.668926 3.103775 2.557282 3.122681 3.614919 32 H 3.131461 4.464035 5.221943 6.637958 7.639066 33 H 1.080374 2.860612 3.598092 4.874939 5.922506 34 H 4.402009 2.664053 1.930563 2.481865 3.077048 35 H 4.909903 2.738126 2.163832 1.091722 2.153310 36 H 8.162129 5.770340 5.884802 4.952559 5.661527 37 H 8.609049 6.547676 6.810590 6.305276 7.047596 38 H 10.072798 8.327282 8.545051 8.269004 8.869984 39 H 8.617791 7.278208 6.938111 7.076295 7.229276 40 H 6.859957 5.149703 4.633934 4.619294 4.804866 41 H 4.034844 3.830481 2.733433 3.865116 3.816601 42 H 5.526360 6.123513 5.431217 6.168416 6.054659 43 H 4.999488 5.062631 4.689744 5.088638 5.344956 44 H 2.720245 1.089659 2.184908 2.813069 4.225127 45 H 3.297625 1.089279 2.176736 2.737723 4.183441 46 H 6.079802 4.222638 2.784071 2.169348 1.091280 47 H 6.848231 4.710744 3.511994 2.171219 1.091845 48 H 5.884021 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418947 25 C 4.161040 3.753896 2.487158 3.717370 1.398334 26 C 3.869693 6.254451 5.761904 10.288419 6.767348 27 C 4.877298 7.243261 6.561711 10.530328 7.377810 28 C 6.126837 8.530625 7.910376 11.865957 8.755128 29 C 6.576018 8.989340 8.553933 12.910049 9.549223 30 C 5.870154 8.219098 7.962905 12.722840 9.093086 31 C 4.531463 6.861656 6.611901 11.479223 7.764552 32 H 6.785722 7.984643 7.082783 8.880395 7.163827 33 H 5.739851 7.647304 7.230532 11.274134 8.085513 34 H 2.440575 4.189890 3.175288 7.094582 3.780696 35 H 2.120352 4.267124 4.331995 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932779 37 H 4.820225 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644136 2.672963 3.401452 39 H 6.184496 5.870671 4.631904 2.673275 3.401500 40 H 3.784572 4.022159 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290540 9.775023 6.920299 42 H 7.639174 10.054609 9.629459 13.928008 10.619020 43 H 6.510933 8.775456 8.659525 13.611423 9.864673 44 H 3.387559 5.160660 5.010422 9.858809 6.122907 45 H 2.569596 3.956151 3.547221 8.105844 4.479180 46 H 2.769333 4.791461 4.198199 8.597403 5.102192 47 H 2.685129 4.464739 4.392198 9.447992 5.588154 48 H 3.436934 5.698750 5.407209 10.257783 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025833 7.925223 6.718580 27 C 8.702354 9.609271 9.365978 8.151927 7.069588 28 C 10.082458 10.990684 10.724888 9.489883 8.430602 29 C 10.839064 11.846245 11.706685 10.527060 9.387250 30 C 10.316605 11.422691 11.445182 10.360498 9.133005 31 C 8.963089 10.091950 10.173921 9.140495 7.882358 32 H 7.932033 8.370557 8.093643 7.335647 6.839906 33 H 9.088242 10.046388 10.106995 9.216748 8.168251 34 H 5.105097 5.995792 5.839286 4.726786 3.539099 35 H 6.797043 8.065449 8.393844 7.543033 6.170830 36 H 2.929240 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140580 1.082823 41 H 8.263756 9.056427 8.681525 7.414564 6.433123 42 H 11.915778 12.912219 12.744276 11.544222 10.425864 43 H 11.040890 12.199058 12.305121 11.267112 10.007129 44 H 7.076804 8.229011 8.539956 7.771956 6.543467 45 H 5.409919 6.503093 6.797956 6.086243 4.904925 46 H 6.455307 7.445016 7.325349 6.172319 4.940655 47 H 6.782598 7.941487 8.097283 7.135714 5.821658 48 H 7.837349 8.942431 8.944962 7.838037 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626307 5.613461 6.430377 7.190238 7.201222 33 H 3.165545 3.688737 4.093394 4.082921 3.606014 34 H 3.200429 3.617309 4.999650 5.880575 5.636118 35 H 2.762668 4.037396 4.989147 5.046247 4.094212 36 H 7.308998 8.318916 9.601053 10.029757 9.215696 37 H 8.331537 9.142543 10.508412 11.151102 10.504486 38 H 10.046120 10.630314 12.013477 12.839005 12.368967 39 H 8.149185 8.191934 9.477357 10.607104 10.581923 40 H 5.904987 6.139352 7.478309 8.484646 8.322842 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987983 4.920359 4.975480 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319635 3.649063 4.727843 5.433574 5.217383 47 H 4.007877 4.724288 5.633893 5.957081 5.405071 48 H 2.671971 3.194769 3.927388 4.236569 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466825 0.000000 33 H 3.108923 4.161388 0.000000 34 H 4.434595 5.023623 4.981178 0.000000 35 H 2.827910 7.126649 4.780189 3.483850 0.000000 36 H 7.860922 8.795557 8.574468 5.230538 5.211481 37 H 9.129061 8.393153 9.261679 5.632883 6.806444 38 H 11.022801 9.123252 10.880923 7.017998 8.931540 39 H 9.437728 7.382168 9.493417 5.012824 8.081814 40 H 7.130763 6.479323 7.590647 2.756806 5.632945 41 H 3.363415 5.279271 4.251916 3.182748 4.521281 42 H 3.383811 7.968601 4.847268 6.933354 6.052424 43 H 2.132497 7.987009 4.103285 6.554116 4.562712 44 H 2.800018 5.158783 2.677945 3.644744 2.561290 45 H 4.098950 4.602363 3.784038 2.559302 3.028772 46 H 4.242221 7.415054 6.259000 2.653798 3.060115 47 H 4.428844 8.596128 6.840317 3.881971 2.514164 48 H 3.069505 7.887977 5.750339 3.754789 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950952 2.470217 0.000000 41 H 8.221487 8.815216 10.099831 7.351942 5.456924 42 H 11.091025 12.233358 13.910168 11.583258 9.503004 43 H 9.723194 11.144957 13.113463 11.541369 9.239344 44 H 6.056322 7.087366 9.032851 8.286830 6.107799 45 H 4.864619 5.513144 7.318926 6.656112 4.598735 46 H 5.799014 6.885493 8.468986 6.399588 4.061894 47 H 5.351702 6.963012 8.869603 7.555408 5.164426 48 H 6.691911 8.110872 9.929654 8.105690 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770131 0.000000 46 H 3.490848 6.387293 6.050745 4.763296 4.411552 47 H 4.893556 6.870193 5.983267 4.909132 4.829104 48 H 3.557959 5.131632 4.544965 4.417822 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299097 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514458078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000028 -0.000029 0.000029 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2403 568. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000119 0.000000810 0.000000160 2 9 0.000000443 0.000001044 0.000000662 3 9 -0.000000460 0.000000434 -0.000000039 4 8 -0.000000198 -0.000000099 0.000000079 5 7 0.000000664 0.000000204 0.000000231 6 7 0.000000748 -0.000000458 0.000000231 7 7 0.000000898 -0.000000427 0.000000365 8 7 -0.000000157 -0.000000131 0.000000283 9 7 -0.000000573 -0.000002053 -0.000001215 10 6 0.000000943 -0.000001117 0.000000468 11 6 0.000001208 -0.000000097 0.000000524 12 6 0.000000287 -0.000000251 0.000000437 13 6 0.000000330 0.000000771 0.000000035 14 6 -0.000000307 0.000000295 0.000000273 15 6 -0.000000359 0.000000899 -0.000000034 16 6 -0.000000556 0.000000632 -0.000000037 17 6 -0.000000164 0.000000319 0.000000061 18 6 0.000000051 -0.000000062 -0.000000633 19 6 -0.000000215 -0.000001878 -0.000000777 20 6 -0.000000207 -0.000000523 -0.000000108 21 6 -0.000000112 -0.000000721 -0.000000510 22 6 0.000000030 -0.000001144 -0.000000565 23 6 -0.000000612 -0.000001213 -0.000000791 24 6 -0.000000527 -0.000001153 -0.000000807 25 6 -0.000000358 -0.000000772 -0.000000515 26 6 -0.000000188 0.000000508 0.000000301 27 6 -0.000000117 0.000000404 -0.000000069 28 6 -0.000000013 0.000000462 0.000000197 29 6 -0.000000153 0.000001021 0.000000332 30 6 0.000000233 0.000001134 0.000000430 31 6 0.000000098 0.000000934 0.000000728 32 1 0.000001009 -0.000001063 0.000000149 33 1 0.000000891 0.000000179 0.000000667 34 1 -0.000000168 -0.000000088 -0.000000216 35 1 -0.000000106 0.000000966 0.000000303 36 1 0.000000005 0.000000239 0.000000076 37 1 0.000000047 -0.000000474 -0.000000158 38 1 -0.000000029 -0.000001236 -0.000000512 39 1 -0.000000649 -0.000001380 -0.000000907 40 1 -0.000000596 -0.000000618 -0.000000565 41 1 -0.000000283 0.000000097 -0.000000173 42 1 -0.000000066 0.000001106 0.000000403 43 1 0.000000286 0.000001425 0.000000711 44 1 0.000000641 0.000000510 0.000000561 45 1 0.000000612 0.000000006 0.000000341 46 1 -0.000000880 0.000000539 -0.000000326 47 1 -0.000000844 0.000000994 -0.000000074 48 1 -0.000000647 0.000001026 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000073 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= -4.09D-11 DEPred=-6.44D-11 R= 6.35D-01 Trust test= 6.35D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00286 0.00320 0.00377 0.00716 Eigenvalues --- 0.00874 0.01003 0.01421 0.01477 0.01644 Eigenvalues --- 0.01818 0.01897 0.02040 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02229 Eigenvalues --- 0.02236 0.02240 0.02257 0.02261 0.02266 Eigenvalues --- 0.02280 0.02297 0.02300 0.02331 0.02348 Eigenvalues --- 0.02502 0.02510 0.02545 0.03202 0.04382 Eigenvalues --- 0.04633 0.04937 0.05167 0.05421 0.05524 Eigenvalues --- 0.05611 0.05992 0.06592 0.06743 0.07061 Eigenvalues --- 0.07347 0.08396 0.08558 0.09515 0.12657 Eigenvalues --- 0.15157 0.15763 0.15849 0.15984 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16030 0.16111 0.16250 0.17156 0.17311 Eigenvalues --- 0.18698 0.19416 0.21010 0.22033 0.22251 Eigenvalues --- 0.22755 0.23010 0.23338 0.23345 0.23720 Eigenvalues --- 0.24175 0.24522 0.24620 0.24848 0.24989 Eigenvalues --- 0.25002 0.25128 0.25747 0.25919 0.26325 Eigenvalues --- 0.27570 0.29198 0.29599 0.30187 0.30497 Eigenvalues --- 0.31616 0.32992 0.33984 0.34547 0.34666 Eigenvalues --- 0.34708 0.34901 0.34939 0.35070 0.35487 Eigenvalues --- 0.35534 0.35570 0.35592 0.35608 0.35673 Eigenvalues --- 0.35800 0.35930 0.36044 0.36258 0.36389 Eigenvalues --- 0.38679 0.40497 0.40645 0.42408 0.42775 Eigenvalues --- 0.43290 0.43645 0.45976 0.46104 0.46911 Eigenvalues --- 0.46996 0.47216 0.47275 0.47481 0.47815 Eigenvalues --- 0.48271 0.48616 0.49869 0.51702 0.52153 Eigenvalues --- 0.52667 0.53230 0.54005 0.55931 0.60074 Eigenvalues --- 0.65209 0.66919 1.30895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.60568647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29365631D-03 Quartic linear search produced a step of -0.27454. Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 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0.00000 2.06136 A76 2.09967 0.00000 -0.00000 0.00000 0.00000 2.09967 A77 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 -0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 -0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 0.00000 -3.11455 D5 1.27111 -0.00000 0.00001 -0.00000 0.00001 1.27112 D6 -0.83632 -0.00000 0.00001 -0.00000 0.00001 -0.83631 D7 -2.93515 0.00000 0.00001 0.00000 0.00001 -2.93514 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11826 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0.00000 0.00000 1.00837 D46 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D47 -1.07950 0.00000 0.00000 0.00000 0.00000 -1.07950 D48 -0.01003 -0.00000 -0.00000 0.00000 0.00000 -0.01003 D49 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 D51 -1.05848 0.00000 -0.00000 0.00000 0.00000 -1.05848 D52 -2.10667 -0.00000 -0.00000 0.00000 0.00000 -2.10667 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00366 -0.00000 0.00000 0.00000 0.00000 1.00366 D55 3.09771 0.00000 0.00000 0.00000 0.00000 3.09771 D56 -1.09495 -0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14035 0.00000 0.00000 0.00000 0.00000 -1.14035 D58 0.95370 0.00000 0.00000 0.00000 0.00000 0.95370 D59 3.04423 0.00000 0.00000 0.00000 0.00000 3.04423 D60 3.08028 -0.00000 0.00000 0.00000 0.00000 3.08028 D61 -1.10886 0.00000 0.00000 0.00000 0.00000 -1.10885 D62 0.98167 -0.00000 0.00000 0.00000 0.00000 0.98167 D63 2.38676 -0.00000 -0.00002 -0.00000 -0.00002 2.38674 D64 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0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.314390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926434 6.673677 2 9 0 -1.989191 10.819250 2.821685 3 9 0 2.367820 9.375967 -0.054681 4 8 0 1.084458 8.418380 4.470084 5 7 0 1.125825 11.197557 5.089226 6 7 0 2.143347 10.918539 5.935423 7 7 0 2.702012 12.623218 4.566719 8 7 0 -0.492367 7.381515 6.489988 9 7 0 3.769346 4.254680 11.990048 10 6 0 3.060303 11.796715 5.583440 11 6 0 1.480093 12.213173 4.284129 12 6 0 -0.101818 10.427956 5.115949 13 6 0 -0.055075 9.191355 4.179760 14 6 0 -1.351209 8.339294 4.373915 15 6 0 -1.369013 7.117974 3.443995 16 6 0 -1.478379 7.879589 5.803377 17 6 0 -2.193863 7.228655 8.034177 18 6 0 -0.874550 7.012713 7.765495 19 6 0 2.985408 4.722476 11.278575 20 6 0 0.121006 6.429782 8.682258 21 6 0 -0.114469 6.371326 10.060175 22 6 0 0.818221 5.810013 10.914141 23 6 0 2.013890 5.301814 10.397220 24 6 0 2.264404 5.361824 9.023737 25 6 0 1.322461 5.922314 8.177957 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179057 9.294863 1.966311 28 6 0 1.283546 9.734265 0.658469 29 6 0 0.320782 10.524759 0.057937 30 6 0 -0.791021 10.885640 0.808392 31 6 0 -0.892834 10.445726 2.114718 32 1 0 4.018891 11.848108 6.080593 33 1 0 0.824956 12.618490 3.526685 34 1 0 0.912619 7.973321 5.323017 35 1 0 -2.207694 8.974835 4.140720 36 1 0 -2.744129 7.002860 8.934787 37 1 0 -1.027553 6.782099 10.475297 38 1 0 0.628886 5.770805 11.980391 39 1 0 3.191668 4.967622 8.624568 40 1 0 1.511214 5.963473 7.112506 41 1 0 1.954046 8.677397 2.399046 42 1 0 0.441166 10.847256 -0.969013 43 1 0 -1.579467 11.502607 0.394520 44 1 0 -0.929765 11.081037 4.841458 45 1 0 -0.239960 10.104693 6.146942 46 1 0 -0.486914 6.499187 3.616898 47 1 0 -2.260021 6.514176 3.627460 48 1 0 -1.377301 7.427933 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917735 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482040 3.871457 5.596474 2.847608 0.000000 6 N 5.977183 5.175238 6.189609 3.085329 1.352499 7 N 7.665670 5.320416 5.658061 4.506271 2.188582 8 N 2.551362 5.245470 7.415605 2.764323 4.375256 9 N 9.342020 12.661485 13.163106 9.005270 10.139679 10 C 7.254637 5.837817 6.174784 4.068989 2.084573 11 C 6.630337 4.014685 5.259569 3.819890 1.343563 12 C 4.117889 2.996487 5.825908 2.421319 1.449174 13 C 4.045195 2.869706 4.882109 1.407237 2.499300 14 C 2.847116 2.994431 5.875229 2.438847 3.849290 15 C 3.697776 3.804121 5.594925 2.960310 5.057074 16 C 1.734566 4.218177 7.165838 2.938724 4.277944 17 C 1.718387 6.332798 9.531501 4.986541 5.953592 18 C 2.540037 6.338249 8.789373 4.083301 5.355076 19 C 8.187407 11.551462 12.266992 7.976771 9.148375 20 C 3.984808 7.620149 9.490115 4.756592 6.054025 21 C 4.699681 8.700250 10.839739 6.072642 7.038549 22 C 6.072288 9.922795 11.637540 6.957035 7.940396 23 C 6.758193 10.190951 11.223467 6.760752 7.982685 24 C 6.291554 9.292041 9.926818 5.609864 7.129694 25 C 4.977350 7.977259 8.988705 4.476082 6.116136 26 C 5.273588 2.369995 3.620765 2.360585 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668801 29 C 7.835930 3.614001 2.350057 4.948442 5.139516 30 C 6.923994 2.343793 3.605867 4.797164 4.700758 31 C 5.610631 1.356952 4.059869 3.683418 3.672592 32 H 8.042939 6.912024 6.817558 4.792459 3.126637 33 H 6.810436 3.413753 5.071544 4.312571 2.133332 34 H 4.118740 4.772469 5.744968 0.977292 3.239724 35 H 2.847545 2.278039 6.220740 3.355054 4.117342 36 H 2.453638 7.246018 10.610098 6.049409 6.881887 37 H 4.423389 8.706383 11.363852 6.572715 7.289929 38 H 6.768911 10.780677 12.683218 7.976334 8.785485 39 H 7.115218 9.734284 9.769421 5.797223 7.455095 40 H 4.919303 7.364954 7.984201 3.631953 5.624751 41 H 6.569800 4.507247 2.584567 2.261077 3.778125 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360227 2.554600 4.506157 5.763608 5.426962 44 H 4.183795 2.295735 6.144388 3.359279 2.073744 45 H 3.538299 3.824622 6.766955 2.722056 2.044134 46 H 4.193666 4.642429 5.468625 2.623059 5.181058 47 H 3.433587 4.388198 6.570001 3.939740 5.961105 48 H 4.592882 3.472054 4.882128 3.366871 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432611 0.000000 9 N 9.149282 11.237324 7.628234 0.000000 10 C 1.317533 1.358382 5.739102 9.921172 0.000000 11 C 2.200627 1.319500 5.665804 11.311918 2.087752 12 C 2.439872 3.603095 3.364716 10.017409 3.477220 13 C 3.301299 4.419157 2.967137 9.999878 4.296952 14 C 4.615488 5.900659 2.476433 10.045379 5.733947 15 C 5.743534 6.938406 3.180572 10.374787 6.788718 16 C 4.729646 6.442593 1.300666 8.885577 5.999323 17 C 6.068888 8.068096 2.302819 7.749407 7.381026 18 C 5.264251 7.382529 1.381664 6.857067 6.567428 19 C 8.224933 10.370682 6.488141 1.157405 9.082127 20 C 5.637721 7.871335 2.467401 5.383580 6.859017 21 C 6.541288 8.786170 3.729547 4.825828 7.717200 22 C 7.255386 9.500432 4.874463 3.505107 8.323696 23 C 7.174398 9.384627 5.086545 2.591374 8.151760 24 C 6.358413 8.531375 4.254271 3.505655 7.340090 25 C 5.537605 7.736040 2.876127 4.827037 6.652834 26 C 4.023002 4.375546 4.426775 11.337373 4.657861 27 C 4.395455 4.489929 5.188276 11.514701 4.783510 28 C 5.476130 5.062856 6.534211 12.830032 5.627246 29 C 6.166170 5.513883 7.205032 13.913366 6.297145 30 C 5.907457 5.417146 6.681962 13.776647 6.201922 31 C 4.903034 4.865871 5.356562 12.553371 5.429963 32 H 2.098294 2.150995 6.361565 9.625180 1.081061 33 H 3.229553 2.145934 6.159742 12.257703 3.146797 34 H 3.250237 5.039391 1.919907 8.150981 4.393030 35 H 5.092200 6.131671 3.316637 10.936947 6.147864 36 H 6.943785 8.962639 3.345273 7.701459 8.240389 37 H 6.911960 9.107119 4.065514 5.629614 8.110931 38 H 8.082969 10.306112 5.830619 3.487294 9.118353 39 H 6.613916 8.678367 4.894427 3.488332 7.476779 40 H 5.132035 7.228502 2.532332 5.639995 6.226109 41 H 4.191004 4.563745 4.939641 10.716485 4.592855 42 H 7.111521 6.237771 8.277653 14.915632 7.120111 43 H 6.700902 6.082276 7.437736 14.683273 6.966984 44 H 3.266065 3.955200 4.073749 10.944548 4.121089 45 H 2.527299 4.182736 2.756282 9.189073 3.751294 46 H 5.641321 6.969589 3.005525 9.657287 6.671870 47 H 6.641894 7.926183 3.474327 10.554216 7.748350 48 H 6.090520 6.952425 4.187087 11.338859 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391020 1.551714 0.000000 14 C 4.799090 2.544425 1.563223 0.000000 15 C 5.897821 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506938 2.481673 17 C 7.239215 4.809183 4.825261 3.916772 4.665018 18 C 6.686482 4.391024 4.274988 3.672851 4.350969 19 C 10.358513 8.947705 8.922365 8.919751 9.277933 20 C 7.391770 5.362239 5.284863 4.937152 5.489368 21 C 8.368543 6.395450 6.521915 6.142962 6.775338 22 C 9.240974 7.469331 7.586041 7.340180 7.892898 23 C 9.242386 7.658027 7.620102 7.538593 7.942909 24 C 8.367797 6.821694 6.596167 6.599912 6.886168 25 C 7.400111 5.630743 5.345074 5.240328 5.575305 26 C 3.313169 2.515603 1.525463 2.537329 2.997996 27 C 3.738908 3.583958 2.536365 3.621037 3.662657 28 C 4.396479 4.719064 3.806066 4.763655 4.651903 29 C 4.696323 5.076559 4.348409 5.118542 5.091855 30 C 4.359019 4.386288 3.844260 4.417085 4.634197 31 C 3.668923 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639066 33 H 1.080374 2.860614 3.598085 4.874937 5.922501 34 H 4.402006 2.664055 1.930563 2.481863 3.077041 35 H 4.909905 2.738128 2.163833 1.091722 2.153310 36 H 8.162110 5.770322 5.884795 4.952559 5.661536 37 H 8.609031 6.547661 6.810581 6.305273 7.047596 38 H 10.072790 8.327277 8.545046 8.269002 8.869978 39 H 8.617825 7.278234 6.938125 7.076295 7.229257 40 H 6.859988 5.149730 4.633949 4.619293 4.804847 41 H 4.034834 3.830482 2.733434 3.865117 3.816600 42 H 5.526354 6.123512 5.431217 6.168416 6.054662 43 H 4.999487 5.062629 4.689744 5.088637 5.344960 44 H 2.720250 1.089659 2.184908 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737724 4.183441 46 H 6.079799 4.222639 2.784074 2.169349 1.091280 47 H 6.848228 4.710744 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027138 2.500932 3.716509 1.399115 22 C 5.973058 4.402203 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869692 6.254446 5.761903 10.288423 6.767349 27 C 4.877298 7.243259 6.561710 10.530332 7.377811 28 C 6.126836 8.530622 7.910375 11.865960 8.755129 29 C 6.576016 8.989335 8.553931 12.910052 9.549223 30 C 5.870151 8.219092 7.962903 12.722843 9.093086 31 C 4.531460 6.861648 6.611898 11.479226 7.764551 32 H 6.785718 7.984620 7.082776 8.880413 7.163828 33 H 5.739849 7.647293 7.230531 11.274147 8.085517 34 H 2.440574 4.189886 3.175286 7.094585 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631904 2.673274 3.401500 40 H 3.784572 4.022158 2.686851 4.590147 2.148079 41 H 4.899746 7.145537 6.290541 9.775027 6.920301 42 H 7.639173 10.054604 9.629457 13.928011 10.619020 43 H 6.510930 8.775449 8.659522 13.611426 9.864672 44 H 3.387556 5.160644 5.010419 9.858821 6.122910 45 H 2.569592 3.956133 3.547218 8.105857 4.479184 46 H 2.769333 4.791466 4.198193 8.597384 5.102181 47 H 2.685132 4.464752 4.392198 9.447978 5.588148 48 H 3.436935 5.698756 5.407206 10.257769 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070825 9.025836 7.925231 6.718588 27 C 8.702351 9.609268 9.365981 8.151935 7.069596 28 C 10.082454 10.990681 10.724891 9.489891 8.430609 29 C 10.839060 11.846242 11.706688 10.527067 9.387257 30 C 10.316600 11.422688 11.445185 10.360505 9.133011 31 C 8.963084 10.091947 10.173923 9.140502 7.882364 32 H 7.932016 8.370548 8.093656 7.335681 6.839935 33 H 9.088239 10.046389 10.107006 9.216768 8.168269 34 H 5.105093 5.995789 5.839288 4.726794 3.539108 35 H 6.797044 8.065451 8.393846 7.543035 6.170831 36 H 2.929240 4.246300 5.260325 5.271273 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263753 9.056425 8.681528 7.414572 6.433132 42 H 11.915774 12.912216 12.744278 11.544229 10.425871 43 H 11.040886 12.199056 12.305123 11.267119 10.007135 44 H 7.076800 8.229011 8.539965 7.771974 6.543483 45 H 5.409914 6.503092 6.797966 6.086263 4.904944 46 H 6.455299 7.445004 7.325331 6.172298 4.940635 47 H 6.782598 7.941482 8.097270 7.135696 5.821641 48 H 7.837344 8.942423 8.944949 7.838020 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626312 5.613469 6.430386 7.190247 7.201228 33 H 3.165534 3.688719 4.093375 4.082906 3.606004 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762667 4.037394 4.989144 5.046243 4.094209 36 H 7.308992 8.318913 9.601050 10.029752 9.215688 37 H 8.331529 9.142535 10.508404 11.151094 10.504477 38 H 10.046115 10.630308 12.013471 12.839000 12.368962 39 H 8.149197 8.191947 9.477369 10.607116 10.581935 40 H 5.904999 6.139365 7.478321 8.484657 8.322852 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920359 4.975479 4.040179 45 H 3.461002 4.488553 5.708031 6.129182 5.423436 46 H 3.319640 3.649069 4.727849 5.433582 5.217390 47 H 4.007877 4.724287 5.633892 5.957081 5.405072 48 H 2.671971 3.194766 3.927386 4.236571 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466830 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023626 4.981173 0.000000 35 H 2.827907 7.126651 4.780191 3.483849 0.000000 36 H 7.860914 8.795527 8.574453 5.230534 5.211480 37 H 9.129052 8.393120 9.261666 5.632874 6.806445 38 H 11.022796 9.123232 10.880918 7.017992 8.931542 39 H 9.437739 7.382222 9.493446 5.012837 8.081816 40 H 7.130773 6.479369 7.590673 2.756824 5.632946 41 H 3.363415 5.279279 4.251898 3.182750 4.521280 42 H 3.383811 7.968610 4.847253 6.933354 6.052420 43 H 2.132497 7.987015 4.103280 6.554115 4.562709 44 H 2.800017 5.158783 2.677954 3.644746 2.561293 45 H 4.098949 4.602359 3.784042 2.559304 3.028776 46 H 4.242227 7.415054 6.258995 2.653791 3.060115 47 H 4.428845 8.596129 6.840314 3.881966 2.514163 48 H 3.069509 7.887977 5.750332 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470217 0.000000 41 H 8.221486 8.815209 10.099826 7.351956 5.456940 42 H 11.091020 12.233350 13.910163 11.583269 9.503014 43 H 9.723185 11.144948 13.113458 11.541379 9.239353 44 H 6.056301 7.087353 9.032846 8.286855 6.107822 45 H 4.864598 5.513128 7.318921 6.656139 4.598763 46 H 5.799021 6.885489 8.468976 6.399563 4.061869 47 H 5.351719 6.963019 8.869602 7.555384 5.164401 48 H 6.691920 8.110870 9.929648 8.105670 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490852 6.387301 6.050753 4.763299 4.411551 47 H 4.893555 6.870193 5.983268 4.909133 4.829104 48 H 3.557953 5.131634 4.544971 4.417825 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516812656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2808 2689. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000256 0.000000587 0.000000244 2 9 0.000000339 0.000001115 0.000000653 3 9 -0.000000417 0.000000414 -0.000000043 4 8 -0.000000142 -0.000000018 -0.000000104 5 7 0.000000772 -0.000000120 0.000000360 6 7 0.000000701 -0.000000636 0.000000169 7 7 0.000000939 -0.000000520 0.000000472 8 7 -0.000000008 0.000000084 -0.000000257 9 7 -0.000000529 -0.000002061 -0.000001175 10 6 0.000000916 -0.000000787 0.000000290 11 6 0.000001009 -0.000000050 0.000000543 12 6 0.000000471 0.000000180 0.000000418 13 6 0.000000040 0.000000288 0.000000115 14 6 -0.000000210 0.000000624 0.000000258 15 6 -0.000000569 0.000000892 -0.000000008 16 6 -0.000000511 0.000000635 -0.000000112 17 6 -0.000000283 0.000000269 0.000000055 18 6 -0.000000259 -0.000000079 0.000000040 19 6 -0.000000300 -0.000001845 -0.000000850 20 6 -0.000000185 -0.000000543 -0.000000241 21 6 -0.000000138 -0.000000686 -0.000000312 22 6 -0.000000199 -0.000001100 -0.000000538 23 6 -0.000000391 -0.000001315 -0.000000812 24 6 -0.000000435 -0.000001156 -0.000000760 25 6 -0.000000395 -0.000000747 -0.000000587 26 6 -0.000000026 0.000000575 0.000000243 27 6 -0.000000193 0.000000370 0.000000056 28 6 -0.000000097 0.000000549 0.000000036 29 6 -0.000000082 0.000000964 0.000000387 30 6 0.000000142 0.000001128 0.000000571 31 6 0.000000207 0.000000950 0.000000445 32 1 0.000001006 -0.000001151 0.000000167 33 1 0.000000905 0.000000211 0.000000681 34 1 -0.000000150 -0.000000140 -0.000000163 35 1 0.000000010 0.000000902 0.000000349 36 1 -0.000000015 0.000000218 0.000000038 37 1 0.000000067 -0.000000548 -0.000000176 38 1 -0.000000058 -0.000001270 -0.000000510 39 1 -0.000000633 -0.000001314 -0.000000923 40 1 -0.000000532 -0.000000583 -0.000000618 41 1 -0.000000283 0.000000066 -0.000000139 42 1 -0.000000049 0.000001102 0.000000394 43 1 0.000000297 0.000001433 0.000000734 44 1 0.000000655 0.000000484 0.000000600 45 1 0.000000535 0.000000020 0.000000365 46 1 -0.000000770 0.000000536 -0.000000277 47 1 -0.000000765 0.000001047 -0.000000072 48 1 -0.000000643 0.000001023 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000620 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 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 32 DE= -4.14D-11 DEPred=-1.31D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00235 0.00305 0.00380 0.00763 Eigenvalues --- 0.00878 0.01009 0.01401 0.01503 0.01650 Eigenvalues --- 0.01818 0.01898 0.02037 0.02120 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02229 Eigenvalues --- 0.02236 0.02241 0.02260 0.02262 0.02266 Eigenvalues --- 0.02280 0.02297 0.02300 0.02334 0.02347 Eigenvalues --- 0.02501 0.02513 0.02544 0.03201 0.04378 Eigenvalues --- 0.04638 0.04955 0.05179 0.05451 0.05528 Eigenvalues --- 0.05611 0.05984 0.06702 0.06747 0.07117 Eigenvalues --- 0.07486 0.08437 0.08555 0.09531 0.12653 Eigenvalues --- 0.15310 0.15774 0.15868 0.15986 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16030 0.16138 0.16261 0.17214 0.17376 Eigenvalues --- 0.18695 0.19410 0.20981 0.22034 0.22269 Eigenvalues --- 0.22602 0.23009 0.23331 0.23381 0.23708 Eigenvalues --- 0.24179 0.24530 0.24755 0.24880 0.24994 Eigenvalues --- 0.25011 0.25125 0.25729 0.25909 0.26342 Eigenvalues --- 0.27708 0.29306 0.29600 0.30201 0.30592 Eigenvalues --- 0.31783 0.33003 0.34000 0.34558 0.34670 Eigenvalues --- 0.34708 0.34933 0.34942 0.35081 0.35489 Eigenvalues --- 0.35536 0.35570 0.35593 0.35615 0.35682 Eigenvalues --- 0.35803 0.35936 0.36044 0.36263 0.36391 Eigenvalues --- 0.38797 0.40528 0.40751 0.42413 0.42797 Eigenvalues --- 0.43307 0.43675 0.46066 0.46107 0.46929 Eigenvalues --- 0.47003 0.47215 0.47280 0.47518 0.47743 Eigenvalues --- 0.48288 0.48618 0.49915 0.51717 0.52182 Eigenvalues --- 0.52658 0.53230 0.54004 0.55932 0.60103 Eigenvalues --- 0.65226 0.66951 1.31014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.09774533D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40214 0.59786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14203 0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 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0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.874617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926418 6.673670 2 9 0 -1.989186 10.819258 2.821692 3 9 0 2.367811 9.375962 -0.054686 4 8 0 1.084457 8.418373 4.470080 5 7 0 1.125833 11.197551 5.089226 6 7 0 2.143360 10.918525 5.935415 7 7 0 2.702020 12.623212 4.566718 8 7 0 -0.492368 7.381517 6.489989 9 7 0 3.769350 4.254702 11.990057 10 6 0 3.060315 11.796702 5.583432 11 6 0 1.480098 12.213171 4.284133 12 6 0 -0.101811 10.427952 5.115951 13 6 0 -0.055075 9.191353 4.179759 14 6 0 -1.351211 8.339296 4.373915 15 6 0 -1.369021 7.117978 3.443992 16 6 0 -1.478381 7.879587 5.803376 17 6 0 -2.193869 7.228639 8.034171 18 6 0 -0.874553 7.012708 7.765493 19 6 0 2.985411 4.722493 11.278582 20 6 0 0.121004 6.429782 8.682258 21 6 0 -0.114479 6.371313 10.060174 22 6 0 0.818213 5.810005 10.914141 23 6 0 2.013891 5.301825 10.397224 24 6 0 2.264414 5.361848 9.023744 25 6 0 1.322469 5.922333 8.177961 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179053 9.294859 1.966309 28 6 0 1.283541 9.734263 0.658467 29 6 0 0.320779 10.524762 0.057938 30 6 0 -0.791021 10.885647 0.808396 31 6 0 -0.892833 10.445731 2.114721 32 1 0 4.018906 11.848090 6.080579 33 1 0 0.824958 12.618494 3.526695 34 1 0 0.912618 7.973317 5.323014 35 1 0 -2.207694 8.974840 4.140723 36 1 0 -2.744136 7.002837 8.934778 37 1 0 -1.027570 6.782072 10.475292 38 1 0 0.628871 5.770787 11.980390 39 1 0 3.191685 4.967661 8.624577 40 1 0 1.511228 5.963501 7.112512 41 1 0 1.954040 8.677389 2.399040 42 1 0 0.441162 10.847260 -0.969011 43 1 0 -1.579466 11.502618 0.394527 44 1 0 -0.929757 11.081036 4.841464 45 1 0 -0.239952 10.104687 6.146944 46 1 0 -0.486924 6.499188 3.616892 47 1 0 -2.260031 6.514183 3.627457 48 1 0 -1.377310 7.427940 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917742 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482054 3.871454 5.596475 2.847610 0.000000 6 N 5.977200 5.175235 6.189604 3.085327 1.352499 7 N 7.665684 5.320412 5.658066 4.506275 2.188582 8 N 2.551362 5.245468 7.415605 2.764322 4.375251 9 N 9.342020 12.661479 13.163109 9.005269 10.139665 10 C 7.254653 5.837814 6.174781 4.068990 2.084573 11 C 6.630350 4.014681 5.259576 3.819895 1.343563 12 C 4.117902 2.996486 5.825909 2.421320 1.449174 13 C 4.045200 2.869706 4.882109 1.407237 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697768 3.804121 5.594922 2.960310 5.057075 16 C 1.734566 4.218178 7.165837 2.938725 4.277946 17 C 1.718387 6.332802 9.531502 4.986545 5.953602 18 C 2.540037 6.338249 8.789374 4.083303 5.355078 19 C 8.187407 11.551457 12.266995 7.976770 9.148363 20 C 3.984808 7.620147 9.490117 4.756593 6.054022 21 C 4.699680 8.700251 10.839745 6.072648 7.038556 22 C 6.072287 9.922794 11.637546 6.957039 7.940398 23 C 6.758193 10.190946 11.223470 6.760752 7.982674 24 C 6.291555 9.292034 9.926817 5.609858 7.129673 25 C 4.977350 7.977253 8.988703 4.476076 6.116117 26 C 5.273591 2.369995 3.620765 2.360584 3.012923 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668801 29 C 7.835931 3.614001 2.350057 4.948442 5.139515 30 C 6.923996 2.343793 3.605867 4.797164 4.700756 31 C 5.610636 1.356952 4.059869 3.683418 3.672590 32 H 8.042957 6.912020 6.817552 4.792459 3.126637 33 H 6.810445 3.413749 5.071558 4.312578 2.133332 34 H 4.118743 4.772469 5.744968 0.977292 3.239722 35 H 2.847546 2.278040 6.220740 3.355054 4.117341 36 H 2.453638 7.246023 10.610099 6.049413 6.881901 37 H 4.423388 8.706387 11.363860 6.572725 7.289946 38 H 6.768910 10.780678 12.683227 7.976341 8.785492 39 H 7.115219 9.734274 9.769417 5.797213 7.455065 40 H 4.919305 7.364945 7.984194 3.631939 5.624722 41 H 6.569801 4.507247 2.584567 2.261077 3.778127 42 H 8.867534 4.502978 2.590885 5.991413 6.106858 43 H 7.360230 2.554600 4.506157 5.763608 5.426960 44 H 4.183807 2.295734 6.144390 3.359279 2.073743 45 H 3.538315 3.824622 6.766956 2.722056 2.044135 46 H 4.193658 4.642429 5.468622 2.623059 5.181058 47 H 3.433573 4.388199 6.569998 3.939740 5.961105 48 H 4.592874 3.472055 4.882125 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432608 0.000000 9 N 9.149266 11.237309 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921156 0.000000 11 C 2.200627 1.319500 5.665801 11.311904 2.087752 12 C 2.439872 3.603095 3.364711 10.017397 3.477220 13 C 3.301297 4.419159 2.967135 9.999875 4.296952 14 C 4.615488 5.900660 2.476433 10.045381 5.733947 15 C 5.743532 6.938407 3.180577 10.374798 6.788717 16 C 4.729649 6.442596 1.300666 8.885578 5.999327 17 C 6.068903 8.068108 2.302819 7.749407 7.381041 18 C 5.264256 7.382533 1.381664 6.857067 6.567433 19 C 8.224919 10.370670 6.488141 1.157405 9.082113 20 C 5.637719 7.871333 2.467401 5.383580 6.859016 21 C 6.541300 8.786180 3.729548 4.825828 7.717213 22 C 7.255391 9.500437 4.874463 3.505107 8.323703 23 C 7.174387 9.384617 5.086545 2.591374 8.151750 24 C 6.358388 8.531354 4.254271 3.505655 7.340065 25 C 5.537582 7.736021 2.876127 4.827037 6.652812 26 C 4.022999 4.375546 4.426774 11.337371 4.657858 27 C 4.395451 4.489932 5.188276 11.514702 4.783508 28 C 5.476125 5.062859 6.534211 12.830034 5.627243 29 C 6.166165 5.513883 7.205031 13.913366 6.297141 30 C 5.907452 5.417144 6.681962 13.776645 6.201917 31 C 4.903030 4.865869 5.356561 12.553368 5.429959 32 H 2.098294 2.150995 6.361563 9.625163 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250232 5.039391 1.919907 8.150980 4.393027 35 H 5.092200 6.131670 3.316636 10.936947 6.147864 36 H 6.943803 8.962655 3.345273 7.701459 8.240408 37 H 6.911984 9.107141 4.065516 5.629614 8.110957 38 H 8.082982 10.306124 5.830620 3.487293 9.118368 39 H 6.613877 8.678333 4.894427 3.488332 7.476739 40 H 5.131998 7.228471 2.532331 5.639995 6.226073 41 H 4.191000 4.563751 4.939641 10.716488 4.592854 42 H 7.111516 6.237771 8.277653 14.915633 7.120107 43 H 6.700898 6.082271 7.437735 14.683270 6.966978 44 H 3.266066 3.955199 4.073743 10.944534 4.121089 45 H 2.527301 4.182736 2.756274 9.189058 3.751296 46 H 5.641319 6.969591 3.005532 9.657301 6.671869 47 H 6.641893 7.926184 3.474333 10.554229 7.748350 48 H 6.090518 6.952426 4.187091 11.338870 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506939 2.481673 17 C 7.239225 4.809191 4.825264 3.916772 4.665014 18 C 6.686484 4.391024 4.274988 3.672852 4.350971 19 C 10.358501 8.947694 8.922362 8.919752 9.277943 20 C 7.391768 5.362234 5.284862 4.937153 5.489373 21 C 8.368550 6.395453 6.521919 6.142964 6.775341 22 C 9.240976 7.469330 7.586043 7.340182 7.892902 23 C 9.242377 7.658017 7.620100 7.538594 7.942918 24 C 8.367777 6.821677 6.596160 6.599913 6.886180 25 C 7.400094 5.630727 5.345067 5.240329 5.575316 26 C 3.313172 2.515603 1.525463 2.537329 2.997995 27 C 3.738914 3.583959 2.536365 3.621036 3.662655 28 C 4.396484 4.719065 3.806066 4.763654 4.651901 29 C 4.696325 5.076560 4.348409 5.118542 5.091853 30 C 4.359019 4.386288 3.844260 4.417084 4.634196 31 C 3.668922 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221943 6.637958 7.639065 33 H 1.080374 2.860614 3.598089 4.874938 5.922504 34 H 4.402007 2.664052 1.930563 2.481865 3.077045 35 H 4.909905 2.738128 2.163833 1.091722 2.153310 36 H 8.162122 5.770332 5.884799 4.952559 5.661531 37 H 8.609047 6.547672 6.810589 6.305275 7.047595 38 H 10.072798 8.327280 8.545050 8.269004 8.869982 39 H 8.617796 7.278211 6.938114 7.076295 7.229271 40 H 6.859961 5.149706 4.633937 4.619294 4.804861 41 H 4.034842 3.830483 2.733434 3.865116 3.816598 42 H 5.526357 6.123513 5.431217 6.168415 6.054660 43 H 4.999485 5.062629 4.689744 5.088637 5.344959 44 H 2.720248 1.089659 2.184908 2.813070 4.225128 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079802 4.222639 2.784074 2.169349 1.091280 47 H 6.848230 4.710745 3.511995 2.171219 1.091845 48 H 5.884018 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288421 6.767349 27 C 4.877298 7.243260 6.561711 10.530332 7.377812 28 C 6.126836 8.530623 7.910376 11.865961 8.755130 29 C 6.576016 8.989337 8.553932 12.910052 9.549224 30 C 5.870151 8.219094 7.962903 12.722841 9.093086 31 C 4.531460 6.861651 6.611898 11.479224 7.764551 32 H 6.785722 7.984637 7.082782 8.880399 7.163828 33 H 5.739850 7.647299 7.230531 11.274136 8.085514 34 H 2.440576 4.189890 3.175288 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742033 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401500 40 H 3.784572 4.022160 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775029 6.920302 42 H 7.639172 10.054605 9.629458 13.928012 10.619021 43 H 6.510930 8.775451 8.659523 13.611423 9.864671 44 H 3.387556 5.160651 5.010418 9.858808 6.122904 45 H 2.569595 3.956143 3.547218 8.105843 4.479178 46 H 2.769332 4.791462 4.198196 8.597397 5.102188 47 H 2.685131 4.464745 4.392199 9.447990 5.588154 48 H 3.436934 5.698752 5.407207 10.257779 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025835 7.925226 6.718583 27 C 8.702356 9.609273 9.365982 8.151931 7.069592 28 C 10.082459 10.990686 10.724892 9.489888 8.430606 29 C 10.839064 11.846245 11.706688 10.527064 9.387253 30 C 10.316603 11.422690 11.445183 10.360500 9.133007 31 C 8.963087 10.091948 10.173921 9.140496 7.882359 32 H 7.932032 8.370558 8.093646 7.335653 6.839912 33 H 9.088243 10.046389 10.106997 9.216751 8.168254 34 H 5.105098 5.995793 5.839288 4.726788 3.539102 35 H 6.797043 8.065450 8.393845 7.543034 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263759 9.056431 8.681530 7.414570 6.433129 42 H 11.915778 12.912220 12.744279 11.544226 10.425868 43 H 11.040887 12.199057 12.305121 11.267114 10.007130 44 H 7.076800 8.229008 8.539954 7.771957 6.543467 45 H 5.409916 6.503090 6.797954 6.086243 4.904924 46 H 6.455304 7.445012 7.325343 6.172313 4.940649 47 H 6.782599 7.941487 8.097281 7.135712 5.821656 48 H 7.837347 8.942428 8.944957 7.838032 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613464 6.430380 7.190240 7.201222 33 H 3.165541 3.688731 4.093387 4.082914 3.606008 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308995 8.318915 9.601052 10.029753 9.215690 37 H 8.331536 9.142543 10.508412 11.151101 10.504483 38 H 10.046119 10.630315 12.013478 12.839005 12.368966 39 H 8.149189 8.191940 9.477364 10.607110 10.581927 40 H 5.904990 6.139357 7.478314 8.484650 8.322845 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319639 3.649066 4.727847 5.433580 5.217389 47 H 4.007877 4.724285 5.633890 5.957079 5.405071 48 H 2.671970 3.194764 3.927383 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466825 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023624 4.981176 0.000000 35 H 2.827907 7.126651 4.780190 3.483850 0.000000 36 H 7.860917 8.795548 8.574462 5.230538 5.211481 37 H 9.129058 8.393150 9.261678 5.632883 6.806445 38 H 11.022799 9.123251 10.880923 7.017998 8.931541 39 H 9.437731 7.382177 9.493422 5.012827 8.081815 40 H 7.130765 6.479330 7.590651 2.756809 5.632946 41 H 3.363415 5.279275 4.251910 3.182750 4.521279 42 H 3.383811 7.968603 4.847261 6.933354 6.052419 43 H 2.132497 7.987009 4.103280 6.554115 4.562709 44 H 2.800018 5.158784 2.677951 3.644743 2.561293 45 H 4.098949 4.602361 3.784040 2.559300 3.028777 46 H 4.242226 7.415053 6.259000 2.653795 3.060115 47 H 4.428845 8.596128 6.840316 3.881970 2.514163 48 H 3.069509 7.887974 5.750336 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950952 2.470217 0.000000 41 H 8.221487 8.815218 10.099835 7.351950 5.456930 42 H 11.091021 12.233356 13.910169 11.583264 9.503008 43 H 9.723187 11.144952 13.113460 11.541372 9.239347 44 H 6.056310 7.087360 9.032847 8.286832 6.107801 45 H 4.864610 5.513140 7.318923 6.656113 4.598736 46 H 5.799016 6.885490 8.468982 6.399582 4.061888 47 H 5.351710 6.963014 8.869604 7.555405 5.164422 48 H 6.691914 8.110870 9.929652 8.105684 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490849 6.387299 6.050752 4.763298 4.411552 47 H 4.893553 6.870191 5.983267 4.909133 4.829105 48 H 3.557951 5.131632 4.544970 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516399895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2367 79. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000015 0.000000750 0.000000242 2 9 0.000000345 0.000001089 0.000000633 3 9 -0.000000406 0.000000437 -0.000000040 4 8 -0.000000154 -0.000000001 -0.000000104 5 7 0.000000754 -0.000000161 0.000000311 6 7 0.000000700 -0.000000488 0.000000285 7 7 0.000000987 -0.000000506 0.000000407 8 7 -0.000000153 -0.000000157 0.000000090 9 7 -0.000000449 -0.000002144 -0.000001108 10 6 0.000000882 -0.000000870 0.000000375 11 6 0.000001007 -0.000000066 0.000000485 12 6 0.000000425 0.000000081 0.000000404 13 6 0.000000129 0.000000437 0.000000095 14 6 -0.000000226 0.000000567 0.000000137 15 6 -0.000000546 0.000000859 -0.000000060 16 6 -0.000000309 0.000000511 0.000000086 17 6 -0.000000087 0.000000298 0.000000104 18 6 -0.000000022 0.000000002 -0.000000394 19 6 -0.000000482 -0.000001712 -0.000001007 20 6 -0.000000244 -0.000000512 -0.000000310 21 6 -0.000000094 -0.000000637 -0.000000416 22 6 -0.000000064 -0.000001102 -0.000000522 23 6 -0.000000362 -0.000001356 -0.000000732 24 6 -0.000000504 -0.000001215 -0.000000737 25 6 -0.000000496 -0.000000748 -0.000000552 26 6 -0.000000003 0.000000522 0.000000251 27 6 -0.000000187 0.000000407 0.000000040 28 6 -0.000000092 0.000000528 0.000000109 29 6 -0.000000066 0.000000966 0.000000356 30 6 0.000000136 0.000001126 0.000000505 31 6 0.000000155 0.000000938 0.000000562 32 1 0.000000989 -0.000001116 0.000000177 33 1 0.000000919 0.000000179 0.000000653 34 1 -0.000000176 -0.000000157 -0.000000145 35 1 -0.000000033 0.000000945 0.000000335 36 1 -0.000000050 0.000000255 0.000000073 37 1 0.000000080 -0.000000478 -0.000000153 38 1 -0.000000034 -0.000001211 -0.000000518 39 1 -0.000000671 -0.000001383 -0.000000931 40 1 -0.000000563 -0.000000637 -0.000000578 41 1 -0.000000277 0.000000095 -0.000000145 42 1 -0.000000055 0.000001105 0.000000392 43 1 0.000000278 0.000001421 0.000000722 44 1 0.000000650 0.000000489 0.000000591 45 1 0.000000556 0.000000030 0.000000357 46 1 -0.000000780 0.000000546 -0.000000270 47 1 -0.000000780 0.000001044 -0.000000063 48 1 -0.000000643 0.000001025 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 RMS 0.000000619 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 0.000000072 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= 2.86D-11 DEPred=-1.87D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00296 0.00370 0.00379 0.00705 Eigenvalues --- 0.00875 0.01012 0.01440 0.01468 0.01642 Eigenvalues --- 0.01818 0.01904 0.02054 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02230 Eigenvalues --- 0.02236 0.02240 0.02258 0.02263 0.02266 Eigenvalues --- 0.02282 0.02297 0.02302 0.02327 0.02350 Eigenvalues --- 0.02503 0.02518 0.02547 0.03200 0.04373 Eigenvalues --- 0.04628 0.04936 0.05161 0.05427 0.05523 Eigenvalues --- 0.05611 0.05999 0.06485 0.06741 0.07014 Eigenvalues --- 0.07345 0.08382 0.08561 0.09523 0.12653 Eigenvalues --- 0.15076 0.15716 0.15845 0.15981 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16028 0.16114 0.16243 0.17131 0.17291 Eigenvalues --- 0.18705 0.19361 0.21123 0.22033 0.22173 Eigenvalues --- 0.22858 0.23023 0.23237 0.23360 0.23707 Eigenvalues --- 0.24174 0.24531 0.24559 0.24819 0.24992 Eigenvalues --- 0.25000 0.25126 0.25722 0.25897 0.26307 Eigenvalues --- 0.27543 0.29208 0.29602 0.30151 0.30575 Eigenvalues --- 0.31662 0.33006 0.33988 0.34545 0.34659 Eigenvalues --- 0.34706 0.34890 0.34935 0.35080 0.35486 Eigenvalues --- 0.35535 0.35569 0.35593 0.35606 0.35685 Eigenvalues --- 0.35804 0.35932 0.36034 0.36261 0.36354 Eigenvalues --- 0.38643 0.40469 0.40718 0.42417 0.42768 Eigenvalues --- 0.43234 0.43600 0.45866 0.46106 0.46909 Eigenvalues --- 0.47008 0.47231 0.47282 0.47488 0.47793 Eigenvalues --- 0.48258 0.48619 0.49919 0.51702 0.52177 Eigenvalues --- 0.52625 0.53259 0.54007 0.55874 0.60048 Eigenvalues --- 0.64852 0.66900 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.29393979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25999506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.164811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926469 6.673690 2 9 0 -1.989201 10.819232 2.821672 3 9 0 2.367834 9.375977 -0.054671 4 8 0 1.084462 8.418397 4.470093 5 7 0 1.125809 11.197571 5.089227 6 7 0 2.143318 10.918571 5.935446 7 7 0 2.701999 12.623230 4.566724 8 7 0 -0.492366 7.381509 6.489985 9 7 0 3.769339 4.254635 11.990028 10 6 0 3.060275 11.796747 5.583466 11 6 0 1.480087 12.213175 4.284119 12 6 0 -0.101831 10.427965 5.115945 13 6 0 -0.055076 9.191361 4.179760 14 6 0 -1.351204 8.339290 4.373914 15 6 0 -1.368992 7.117964 3.444001 16 6 0 -1.478376 7.879594 5.803378 17 6 0 -2.193852 7.228689 8.034189 18 6 0 -0.874545 7.012723 7.765498 19 6 0 2.985403 4.722441 11.278559 20 6 0 0.121009 6.429782 8.682257 21 6 0 -0.114447 6.371357 10.060179 22 6 0 0.818241 5.810032 10.914140 23 6 0 2.013888 5.301791 10.397209 24 6 0 2.264383 5.361770 9.023722 25 6 0 1.322443 5.922273 8.177946 26 6 0 0.069886 9.649343 2.730045 27 6 0 1.179063 9.294870 1.966317 28 6 0 1.283554 9.734267 0.658473 29 6 0 0.320786 10.524751 0.057934 30 6 0 -0.791024 10.885625 0.808384 31 6 0 -0.892839 10.445716 2.114710 32 1 0 4.018854 11.848152 6.080635 33 1 0 0.824962 12.618475 3.526656 34 1 0 0.912619 7.973331 5.323022 35 1 0 -2.207693 8.974822 4.140710 36 1 0 -2.744114 7.002908 8.934805 37 1 0 -1.027513 6.782163 10.475306 38 1 0 0.628922 5.770848 11.980393 39 1 0 3.191629 4.967536 8.624545 40 1 0 1.511180 5.963409 7.112492 41 1 0 1.954056 8.677412 2.399057 42 1 0 0.441171 10.847245 -0.969016 43 1 0 -1.579474 11.502584 0.394505 44 1 0 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6.332790 9.531499 4.986535 5.953569 18 C 2.540037 6.338248 8.789370 4.083297 5.355071 19 C 8.187406 11.551472 12.266984 7.976771 9.148401 20 C 3.984808 7.620152 9.490110 4.756590 6.054031 21 C 4.699682 8.700246 10.839725 6.072628 7.038533 22 C 6.072288 9.922795 11.637526 6.957023 7.940389 23 C 6.758192 10.190959 11.223460 6.760752 7.982705 24 C 6.291552 9.292055 9.926821 5.609876 7.129739 25 C 4.977347 7.977272 8.988709 4.476097 6.116177 26 C 5.273580 2.369995 3.620764 2.360585 3.012926 27 C 6.427567 3.618454 2.346091 2.654440 3.657276 28 C 7.590283 4.070320 1.346331 4.037276 4.668802 29 C 7.835925 3.614001 2.350056 4.948442 5.139519 30 C 6.923986 2.343793 3.605867 4.797164 4.700763 31 C 5.610622 1.356952 4.059869 3.683418 3.672597 32 H 8.042900 6.912036 6.817587 4.792464 3.126637 33 H 6.810417 3.413765 5.071503 4.312548 2.133332 34 H 4.118732 4.772469 5.744966 0.977292 3.239727 35 H 2.847544 2.278036 6.220738 3.355054 4.117345 36 H 2.453639 7.246008 10.610097 6.049402 6.881859 37 H 4.423391 8.706371 11.363831 6.572692 7.289889 38 H 6.768913 10.780674 12.683199 7.976317 8.785465 39 H 7.115216 9.734305 9.769431 5.797246 7.455161 40 H 4.919299 7.364973 7.984215 3.631986 5.624817 41 H 6.569798 4.507247 2.584567 2.261078 3.778121 42 H 8.867530 4.502978 2.590885 5.991413 6.106862 43 H 7.360219 2.554600 4.506157 5.763608 5.426969 44 H 4.183769 2.295738 6.144386 3.359278 2.073745 45 H 3.538266 3.824622 6.766955 2.722054 2.044133 46 H 4.193685 4.642431 5.468630 2.623059 5.181055 47 H 3.433619 4.388197 6.570002 3.939740 5.961104 48 H 4.592900 3.472057 4.882126 3.366868 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445801 6.432616 0.000000 9 N 9.149314 11.237350 7.628233 0.000000 10 C 1.317533 1.358382 5.739108 9.921202 0.000000 11 C 2.200627 1.319500 5.665811 11.311944 2.087753 12 C 2.439871 3.603095 3.364729 10.017434 3.477219 13 C 3.301306 4.419155 2.967141 9.999884 4.296957 14 C 4.615491 5.900659 2.476431 10.045375 5.733949 15 C 5.743538 6.938402 3.180558 10.374761 6.788720 16 C 4.729639 6.442588 1.300667 8.885577 5.999317 17 C 6.068854 8.068070 2.302819 7.749406 7.380992 18 C 5.264240 7.382520 1.381664 6.857067 6.567416 19 C 8.224961 10.370705 6.488140 1.157405 9.082152 20 C 5.637723 7.871335 2.467400 5.383580 6.859016 21 C 6.541259 8.786144 3.729545 4.825828 7.717167 22 C 7.255369 9.500416 4.874461 3.505107 8.323674 23 C 7.174419 9.384643 5.086544 2.591374 8.151779 24 C 6.358469 8.531421 4.254272 3.505655 7.340145 25 C 5.537656 7.736080 2.876128 4.827037 6.652881 26 C 4.023016 4.375547 4.426776 11.337377 4.657873 27 C 4.395472 4.489925 5.188276 11.514699 4.783525 28 C 5.476149 5.062856 6.534210 12.830028 5.627265 29 C 6.166187 5.513890 7.205031 13.913365 6.297165 30 C 5.907471 5.417158 6.681963 13.776651 6.201940 31 C 4.903046 4.865881 5.356564 12.553377 5.429978 32 H 2.098294 2.150995 6.361570 9.625211 1.081061 33 H 3.229553 2.145934 6.159748 12.257726 3.146797 34 H 3.250249 5.039387 1.919907 8.150983 4.393035 35 H 5.092203 6.131676 3.316638 10.936950 6.147869 36 H 6.943743 8.962606 3.345273 7.701458 8.240346 37 H 6.911900 9.107067 4.065511 5.629615 8.110867 38 H 8.082934 10.306080 5.830617 3.487293 9.118312 39 H 6.614002 8.678439 4.894428 3.488331 7.476866 40 H 5.132121 7.228569 2.532334 5.639996 6.226190 41 H 4.191021 4.563734 4.939639 10.716479 4.592867 42 H 7.111539 6.237778 8.277652 14.915630 7.120132 43 H 6.700916 6.082291 7.437738 14.683280 6.967002 44 H 3.266061 3.955204 4.073764 10.944576 4.121088 45 H 2.527290 4.182734 2.756298 9.189103 3.751289 46 H 5.641326 6.969583 3.005506 9.657253 6.671871 47 H 6.641896 7.926181 3.474312 10.554186 7.748352 48 H 6.090526 6.952423 4.187074 11.338832 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391014 1.551715 0.000000 14 C 4.799089 2.544427 1.563224 0.000000 15 C 5.897815 3.918827 2.562556 1.535152 0.000000 16 C 5.462653 2.976850 2.526391 1.506938 2.481674 17 C 7.239196 4.809166 4.825253 3.916773 4.665027 18 C 6.686478 4.391024 4.274986 3.672850 4.350964 19 C 10.358536 8.947728 8.922371 8.919747 9.277909 20 C 7.391775 5.362248 5.284865 4.937150 5.489355 21 C 8.368527 6.395442 6.521907 6.142959 6.775331 22 C 9.240966 7.469331 7.586035 7.340177 7.892885 23 C 9.242405 7.658047 7.620107 7.538589 7.942887 24 C 8.367837 6.821732 6.596182 6.599910 6.886139 25 C 7.400148 5.630779 5.345090 5.240327 5.575278 26 C 3.313163 2.515603 1.525463 2.537329 2.997996 27 C 3.738894 3.583958 2.536365 3.621037 3.662657 28 C 4.396466 4.719064 3.806066 4.763655 4.651904 29 C 4.696317 5.076559 4.348408 5.118542 5.091856 30 C 4.359021 4.386288 3.844260 4.417084 4.634199 31 C 3.668926 3.103775 2.557281 3.122680 3.614923 32 H 3.131461 4.464034 5.221951 6.637962 7.639071 33 H 1.080374 2.860615 3.598073 4.874933 5.922490 34 H 4.402001 2.664060 1.930564 2.481860 3.077031 35 H 4.909910 2.738132 2.163833 1.091722 2.153310 36 H 8.162086 5.770301 5.884786 4.952560 5.661548 37 H 8.608992 6.547634 6.810563 6.305269 7.047597 38 H 10.072770 8.327268 8.545035 8.268998 8.869970 39 H 8.617886 7.278286 6.938148 7.076293 7.229221 40 H 6.860046 5.149783 4.633977 4.619292 4.804811 41 H 4.034813 3.830481 2.733433 3.865117 3.816600 42 H 5.526349 6.123512 5.431216 6.168415 6.054663 43 H 4.999494 5.062630 4.689744 5.088637 5.344962 44 H 2.720257 1.089659 2.184910 2.813075 4.225133 45 H 3.297630 1.089279 2.176735 2.737724 4.183440 46 H 6.079790 4.222639 2.784075 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171218 1.091845 48 H 5.884011 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605444 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027140 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771729 2.451988 2.418992 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542409 4.933601 3.763196 2.452123 2.418946 25 C 4.161041 3.753894 2.487157 3.717370 1.398334 26 C 3.869690 6.254440 5.761900 10.288425 6.767349 27 C 4.877298 7.243255 6.561707 10.530329 7.377808 28 C 6.126836 8.530619 7.910372 11.865956 8.755126 29 C 6.576015 8.989331 8.553928 12.910051 9.549221 30 C 5.870149 8.219087 7.962900 12.722846 9.093086 31 C 4.531457 6.861642 6.611896 11.479232 7.764552 32 H 6.785711 7.984581 7.082760 8.880439 7.163824 33 H 5.739846 7.647280 7.230530 11.274168 8.085524 34 H 2.440572 4.189879 3.175282 7.094586 3.780695 35 H 2.120352 4.267125 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597051 2.932778 37 H 4.820222 2.742040 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184498 5.870668 4.631903 2.673274 3.401500 40 H 3.784572 4.022154 2.686849 4.590148 2.148078 41 H 4.899746 7.145534 6.290537 9.775021 6.920296 42 H 7.639171 10.054601 9.629454 13.928009 10.619018 43 H 6.510928 8.775444 8.659521 13.611431 9.864673 44 H 3.387556 5.160630 5.010422 9.858847 6.122923 45 H 2.569589 3.956111 3.547219 8.105885 4.479197 46 H 2.769333 4.791474 4.198184 8.597351 5.102162 47 H 2.685134 4.464769 4.392194 9.447949 5.588134 48 H 3.436935 5.698764 5.407200 10.257743 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031814 9.070818 9.025838 7.925242 6.718599 27 C 8.702339 9.609257 9.365978 8.151942 7.069604 28 C 10.082442 10.990670 10.724887 9.489896 8.430616 29 C 10.839050 11.846233 11.706686 10.527074 9.387263 30 C 10.316593 11.422683 11.445187 10.360515 9.133020 31 C 8.963078 10.091943 10.173927 9.140514 7.882375 32 H 7.931975 8.370519 8.093673 7.335740 6.839985 33 H 9.088229 10.046386 10.107023 9.216802 8.168300 34 H 5.105080 5.995779 5.839289 4.726806 3.539123 35 H 6.797045 8.065452 8.393848 7.543037 6.170834 36 H 2.929245 4.246303 5.260324 5.271270 4.275219 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263738 9.056410 8.681522 7.414578 6.433139 42 H 11.915763 12.912207 12.744276 11.544234 10.425877 43 H 11.040880 12.199053 12.305127 11.267129 10.007144 44 H 7.076796 8.229016 8.539988 7.772011 6.543518 45 H 5.409907 6.503095 6.797991 6.086307 4.904986 46 H 6.455286 7.444985 7.325301 6.172259 4.940600 47 H 6.782596 7.941473 8.097245 7.135658 5.821606 48 H 7.837336 8.942410 8.944926 7.837991 6.554852 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626328 5.613490 6.430412 7.190273 7.201251 33 H 3.165514 3.688685 4.093340 4.082880 3.605992 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762665 4.037392 4.989142 5.046240 4.094206 36 H 7.308985 8.318909 9.601047 10.029747 9.215682 37 H 8.331511 9.142515 10.508385 11.151077 10.504462 38 H 10.046103 10.630292 12.013455 12.838986 12.368953 39 H 8.149216 8.191962 9.477382 10.607130 10.581951 40 H 5.905021 6.139385 7.478338 8.484672 8.322868 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739912 3.987983 4.920358 4.975478 4.040180 45 H 3.461001 4.488553 5.708031 6.129182 5.423436 46 H 3.319643 3.649072 4.727854 5.433586 5.217394 47 H 4.007877 4.724287 5.633892 5.957081 5.405071 48 H 2.671970 3.194764 3.927385 4.236571 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466847 0.000000 33 H 3.108909 4.161389 0.000000 34 H 4.434594 5.023635 4.981162 0.000000 35 H 2.827905 7.126656 4.780196 3.483847 0.000000 36 H 7.860906 8.795477 8.574438 5.230526 5.211482 37 H 9.129037 8.393045 9.261639 5.632853 6.806445 38 H 11.022787 9.123180 10.880906 7.017978 8.931543 39 H 9.437758 7.382321 9.493496 5.012858 8.081819 40 H 7.130792 6.479457 7.590720 2.756858 5.632948 41 H 3.363415 5.279298 4.251859 3.182748 4.521278 42 H 3.383811 7.968639 4.847228 6.933353 6.052417 43 H 2.132497 7.987037 4.103278 6.554115 4.562706 44 H 2.800018 5.158781 2.677966 3.644751 2.561300 45 H 4.098949 4.602352 3.784048 2.559310 3.028779 46 H 4.242230 7.415059 6.258979 2.653778 3.060115 47 H 4.428845 8.596132 6.840306 3.881957 2.514162 48 H 3.069511 7.887985 5.750318 3.754769 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708604 2.455976 0.000000 39 H 6.282679 4.951702 4.298197 0.000000 40 H 4.744356 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815187 10.099806 7.351970 5.456960 42 H 11.091017 12.233333 13.910149 11.583281 9.503028 43 H 9.723178 11.144935 13.113451 11.541396 9.239369 44 H 6.056282 7.087331 9.032842 8.286904 6.107871 45 H 4.864571 5.513099 7.318913 6.656197 4.598823 46 H 5.799032 6.885484 8.468961 6.399517 4.061822 47 H 5.351740 6.963030 8.869600 7.555336 5.164351 48 H 6.691931 8.110870 9.929638 8.105634 5.719853 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974584 4.513879 0.000000 45 H 4.571384 7.186942 6.069498 1.770132 0.000000 46 H 3.490855 6.387306 6.050757 4.763302 4.411549 47 H 4.893555 6.870193 5.983268 4.909138 4.829104 48 H 3.557950 5.131635 4.544974 4.417829 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517568787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000016 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 199. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000158 0.000000703 0.000000327 2 9 0.000000455 0.000001117 0.000000600 3 9 -0.000000167 0.000000330 -0.000000215 4 8 0.000000023 -0.000000180 -0.000000089 5 7 0.000000597 0.000000085 0.000000284 6 7 0.000000811 -0.000000477 0.000000453 7 7 0.000001066 -0.000000236 0.000000671 8 7 -0.000000422 0.000000307 -0.000000321 9 7 -0.000000531 -0.000002058 -0.000001176 10 6 0.000001017 -0.000001083 -0.000000001 11 6 0.000000760 -0.000000450 0.000000556 12 6 0.000000547 -0.000000063 0.000000270 13 6 -0.000000274 0.000000533 0.000000080 14 6 -0.000000129 0.000000727 0.000000196 15 6 -0.000000690 0.000000893 -0.000000001 16 6 0.000000349 0.000000261 0.000000122 17 6 -0.000000164 0.000000221 -0.000000069 18 6 -0.000000175 -0.000000113 0.000000097 19 6 -0.000000348 -0.000001825 -0.000000901 20 6 -0.000000243 -0.000000498 -0.000000370 21 6 -0.000000098 -0.000000705 -0.000000340 22 6 -0.000000142 -0.000001130 -0.000000590 23 6 -0.000000386 -0.000001314 -0.000000744 24 6 -0.000000508 -0.000001124 -0.000000744 25 6 -0.000000389 -0.000000756 -0.000000559 26 6 0.000000010 0.000000570 0.000000265 27 6 -0.000000040 0.000000336 -0.000000017 28 6 -0.000000522 0.000000662 0.000000403 29 6 0.000000049 0.000000967 0.000000233 30 6 0.000000217 0.000001115 0.000000528 31 6 0.000000053 0.000000957 0.000000569 32 1 0.000001012 -0.000001121 0.000000169 33 1 0.000000937 0.000000275 0.000000683 34 1 -0.000000140 -0.000000185 -0.000000137 35 1 -0.000000024 0.000000963 0.000000383 36 1 -0.000000040 0.000000246 0.000000073 37 1 0.000000046 -0.000000541 -0.000000135 38 1 -0.000000080 -0.000001247 -0.000000513 39 1 -0.000000632 -0.000001321 -0.000000946 40 1 -0.000000501 -0.000000592 -0.000000595 41 1 -0.000000316 0.000000089 -0.000000190 42 1 -0.000000082 0.000001101 0.000000419 43 1 0.000000263 0.000001435 0.000000742 44 1 0.000000620 0.000000486 0.000000515 45 1 0.000000498 0.000000077 0.000000373 46 1 -0.000000740 0.000000540 -0.000000259 47 1 -0.000000754 0.000001031 -0.000000074 48 1 -0.000000639 0.000000989 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 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 0.000000299 RMS 0.000000073 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= 1.59D-11 DEPred=-4.16D-11 R=-3.82D-01 Trust test=-3.82D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00243 0.00306 0.00378 0.00749 Eigenvalues --- 0.00878 0.01010 0.01416 0.01495 0.01646 Eigenvalues --- 0.01819 0.01900 0.02037 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02230 Eigenvalues --- 0.02236 0.02241 0.02260 0.02263 0.02266 Eigenvalues --- 0.02282 0.02296 0.02300 0.02330 0.02350 Eigenvalues --- 0.02504 0.02514 0.02546 0.03202 0.04379 Eigenvalues --- 0.04636 0.04953 0.05175 0.05432 0.05525 Eigenvalues --- 0.05609 0.05990 0.06691 0.06746 0.07140 Eigenvalues --- 0.07417 0.08417 0.08550 0.09523 0.12648 Eigenvalues --- 0.15189 0.15779 0.15855 0.15987 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16027 0.16115 0.16247 0.17214 0.17354 Eigenvalues --- 0.18692 0.19398 0.21097 0.22034 0.22274 Eigenvalues --- 0.22723 0.23010 0.23326 0.23369 0.23713 Eigenvalues --- 0.24181 0.24525 0.24800 0.24959 0.24992 Eigenvalues --- 0.25019 0.25269 0.25701 0.25904 0.26415 Eigenvalues --- 0.27634 0.29261 0.29593 0.30171 0.30548 Eigenvalues --- 0.31746 0.33008 0.33991 0.34546 0.34665 Eigenvalues --- 0.34711 0.34892 0.34946 0.35081 0.35486 Eigenvalues --- 0.35535 0.35570 0.35594 0.35609 0.35687 Eigenvalues --- 0.35807 0.35932 0.36038 0.36263 0.36362 Eigenvalues --- 0.38764 0.40524 0.40663 0.42422 0.42778 Eigenvalues --- 0.43328 0.43659 0.46039 0.46107 0.46908 Eigenvalues --- 0.47007 0.47204 0.47280 0.47496 0.47754 Eigenvalues --- 0.48295 0.48622 0.49844 0.51645 0.52188 Eigenvalues --- 0.52659 0.53236 0.54000 0.55956 0.60080 Eigenvalues --- 0.65078 0.66923 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.25746905D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53380 0.46620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 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-0.00028 D98 -3.13390 -0.00000 0.00000 -0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D100 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 -0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.078637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978075 7.926449 6.673682 2 9 0 -1.989194 10.819244 2.821679 3 9 0 2.367825 9.375969 -0.054676 4 8 0 1.084460 8.418387 4.470088 5 7 0 1.125819 11.197563 5.089226 6 7 0 2.143336 10.918551 5.935431 7 7 0 2.702007 12.623224 4.566720 8 7 0 -0.492366 7.381514 6.489988 9 7 0 3.769344 4.254661 11.990039 10 6 0 3.060293 11.796727 5.583448 11 6 0 1.480090 12.213175 4.284124 12 6 0 -0.101823 10.427960 5.115947 13 6 0 -0.055075 9.191358 4.179760 14 6 0 -1.351207 8.339294 4.373915 15 6 0 -1.369006 7.117971 3.443999 16 6 0 -1.478378 7.879592 5.803378 17 6 0 -2.193859 7.228668 8.034182 18 6 0 -0.874548 7.012718 7.765497 19 6 0 2.985406 4.722461 11.278568 20 6 0 0.121007 6.429783 8.682258 21 6 0 -0.114462 6.371334 10.060177 22 6 0 0.818227 5.810016 10.914140 23 6 0 2.013889 5.301804 10.397215 24 6 0 2.264398 5.361807 9.023731 25 6 0 1.322456 5.922302 8.177953 26 6 0 0.069886 9.649342 2.730045 27 6 0 1.179059 9.294865 1.966314 28 6 0 1.283550 9.734264 0.658471 29 6 0 0.320784 10.524754 0.057935 30 6 0 -0.791021 10.885633 0.808388 31 6 0 -0.892836 10.445722 2.114715 32 1 0 4.018878 11.848125 6.080606 33 1 0 0.824958 12.618486 3.526674 34 1 0 0.912619 7.973325 5.323019 35 1 0 -2.207694 8.974831 4.140716 36 1 0 -2.744124 7.002878 8.934794 37 1 0 -1.027540 6.782116 10.475300 38 1 0 0.628897 5.770814 11.980391 39 1 0 3.191656 4.967596 8.624559 40 1 0 1.511203 5.963456 7.112501 41 1 0 1.954050 8.677402 2.399051 42 1 0 0.441169 10.847249 -0.969014 43 1 0 -1.579469 11.502597 0.394513 44 1 0 -0.929770 11.081039 4.841454 45 1 0 -0.239966 10.104699 6.146941 46 1 0 -0.486906 6.499186 3.616906 47 1 0 -2.260013 6.514171 3.627463 48 1 0 -1.377291 7.427927 2.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917731 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482029 3.871459 5.596473 2.847607 0.000000 6 N 5.977169 5.175241 6.189616 3.085332 1.352499 7 N 7.665659 5.320421 5.658060 4.506268 2.188582 8 N 2.551362 5.245471 7.415604 2.764323 4.375259 9 N 9.342020 12.661490 13.163101 9.005270 10.139692 10 C 7.254623 5.837822 6.174790 4.068989 2.084573 11 C 6.630328 4.014689 5.259563 3.819885 1.343563 12 C 4.117879 2.996488 5.825907 2.421319 1.449174 13 C 4.045191 2.869706 4.882108 1.407236 2.499300 14 C 2.847116 2.994431 5.875229 2.438848 3.849290 15 C 3.697783 3.804121 5.594926 2.960310 5.057074 16 C 1.734565 4.218176 7.165838 2.938724 4.277942 17 C 1.718387 6.332796 9.531500 4.986539 5.953584 18 C 2.540037 6.338249 8.789371 4.083300 5.355075 19 C 8.187406 11.551466 12.266987 7.976771 9.148386 20 C 3.984808 7.620151 9.490112 4.756592 6.054028 21 C 4.699682 8.700251 10.839734 6.072638 7.038547 22 C 6.072288 9.922797 11.637535 6.957031 7.940397 23 C 6.758192 10.190955 11.223463 6.760752 7.982694 24 C 6.291553 9.292046 9.926816 5.609867 7.129709 25 C 4.977349 7.977263 8.988704 4.476086 6.116149 26 C 5.273585 2.369995 3.620765 2.360585 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668802 29 C 7.835929 3.614001 2.350057 4.948442 5.139517 30 C 6.923991 2.343793 3.605867 4.797164 4.700760 31 C 5.610628 1.356952 4.059869 3.683418 3.672594 32 H 8.042925 6.912028 6.817567 4.792461 3.126637 33 H 6.810429 3.413758 5.071531 4.312563 2.133332 34 H 4.118737 4.772470 5.744967 0.977292 3.239726 35 H 2.847545 2.278039 6.220740 3.355054 4.117343 36 H 2.453639 7.246015 10.610098 6.049407 6.881877 37 H 4.423390 8.706382 11.363846 6.572709 7.289920 38 H 6.768912 10.780679 12.683212 7.976329 8.785483 39 H 7.115217 9.734290 9.769421 5.797229 7.455117 40 H 4.919301 7.364958 7.984202 3.631962 5.624771 41 H 6.569799 4.507247 2.584567 2.261077 3.778124 42 H 8.867532 4.502978 2.590885 5.991413 6.106860 43 H 7.360224 2.554600 4.506157 5.763608 5.426965 44 H 4.183785 2.295736 6.144387 3.359279 2.073744 45 H 3.538287 3.824623 6.766955 2.722055 2.044134 46 H 4.193672 4.642430 5.468628 2.623059 5.181057 47 H 3.433598 4.388197 6.570002 3.939740 5.961104 48 H 4.592889 3.472055 4.882127 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445796 6.432613 0.000000 9 N 9.149296 11.237336 7.628233 0.000000 10 C 1.317533 1.358382 5.739104 9.921186 0.000000 11 C 2.200627 1.319500 5.665807 11.311929 2.087752 12 C 2.439871 3.603095 3.364721 10.017419 3.477219 13 C 3.301302 4.419157 2.967139 9.999881 4.296954 14 C 4.615489 5.900659 2.476432 10.045377 5.733947 15 C 5.743535 6.938405 3.180566 10.374776 6.788718 16 C 4.729643 6.442591 1.300667 8.885577 5.999321 17 C 6.068876 8.068087 2.302819 7.749407 7.381014 18 C 5.264248 7.382527 1.381664 6.857067 6.567424 19 C 8.224946 10.370693 6.488140 1.157405 9.082138 20 C 5.637723 7.871336 2.467401 5.383580 6.859017 21 C 6.541282 8.786165 3.729547 4.825828 7.717192 22 C 7.255384 9.500430 4.874462 3.505107 8.323692 23 C 7.174408 9.384634 5.086544 2.591374 8.151769 24 C 6.358433 8.531391 4.254271 3.505655 7.340109 25 C 5.537622 7.736053 2.876126 4.827037 6.652849 26 C 4.023007 4.375546 4.426776 11.337374 4.657865 27 C 4.395461 4.489928 5.188276 11.514699 4.783515 28 C 5.476137 5.062856 6.534210 12.830029 5.627253 29 C 6.166176 5.513886 7.205031 13.913365 6.297152 30 C 5.907462 5.417151 6.681963 13.776648 6.201928 31 C 4.903038 4.865875 5.356563 12.553373 5.429968 32 H 2.098294 2.150995 6.361567 9.625194 1.081061 33 H 3.229553 2.145934 6.159745 12.257713 3.146797 34 H 3.250242 5.039390 1.919907 8.150982 4.393032 35 H 5.092201 6.131673 3.316637 10.936948 6.147866 36 H 6.943770 8.962628 3.345273 7.701459 8.240374 37 H 6.911944 9.107106 4.065514 5.629615 8.110914 38 H 8.082962 10.306106 5.830618 3.487293 9.118344 39 H 6.613944 8.678390 4.894427 3.488331 7.476807 40 H 5.132062 7.228521 2.532331 5.639996 6.226133 41 H 4.191010 4.563742 4.939640 10.716482 4.592859 42 H 7.111528 6.237774 8.277652 14.915631 7.120118 43 H 6.700907 6.082281 7.437737 14.683276 6.966990 44 H 3.266064 3.955201 4.073755 10.944560 4.121088 45 H 2.527296 4.182735 2.756288 9.189086 3.751292 46 H 5.641323 6.969587 3.005517 9.657272 6.671870 47 H 6.641895 7.926182 3.474321 10.554203 7.748350 48 H 6.090522 6.952425 4.187082 11.338848 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897819 3.918826 2.562556 1.535152 0.000000 16 C 5.462655 2.976852 2.526392 1.506938 2.481673 17 C 7.239209 4.809177 4.825258 3.916772 4.665021 18 C 6.686481 4.391025 4.274987 3.672851 4.350966 19 C 10.358523 8.947715 8.922368 8.919749 9.277922 20 C 7.391773 5.362243 5.284864 4.937151 5.489362 21 C 8.368541 6.395450 6.521914 6.142961 6.775334 22 C 9.240975 7.469333 7.586040 7.340179 7.892892 23 C 9.242395 7.658035 7.620104 7.538591 7.942899 24 C 8.367811 6.821707 6.596171 6.599911 6.886156 25 C 7.400123 5.630755 5.345078 5.240327 5.575295 26 C 3.313167 2.515603 1.525463 2.537329 2.997996 27 C 3.738903 3.583958 2.536365 3.621037 3.662657 28 C 4.396474 4.719064 3.806066 4.763655 4.651903 29 C 4.696321 5.076559 4.348408 5.118542 5.091855 30 C 4.359020 4.386288 3.844260 4.417085 4.634198 31 C 3.668925 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637959 7.639067 33 H 1.080374 2.860614 3.598081 4.874936 5.922498 34 H 4.402005 2.664057 1.930564 2.481862 3.077037 35 H 4.909907 2.738129 2.163833 1.091722 2.153310 36 H 8.162102 5.770315 5.884792 4.952559 5.661540 37 H 8.609022 6.547656 6.810577 6.305273 7.047595 38 H 10.072788 8.327278 8.545044 8.269001 8.869974 39 H 8.617844 7.278251 6.938131 7.076293 7.229242 40 H 6.860005 5.149746 4.633956 4.619291 4.804833 41 H 4.034827 3.830482 2.733434 3.865117 3.816600 42 H 5.526353 6.123512 5.431217 6.168416 6.054663 43 H 4.999490 5.062630 4.689744 5.088637 5.344961 44 H 2.720253 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737724 4.183440 46 H 6.079796 4.222639 2.784074 2.169349 1.091280 47 H 6.848227 4.710744 3.511995 2.171218 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716509 1.399115 22 C 5.973058 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254444 5.761902 10.288424 6.767349 27 C 4.877298 7.243257 6.561709 10.530330 7.377810 28 C 6.126836 8.530621 7.910374 11.865957 8.755127 29 C 6.576016 8.989334 8.553930 12.910051 9.549222 30 C 5.870151 8.219090 7.962902 12.722844 9.093087 31 C 4.531459 6.861647 6.611898 11.479229 7.764552 32 H 6.785715 7.984606 7.082771 8.880425 7.163828 33 H 5.739848 7.647289 7.230531 11.274157 8.085521 34 H 2.440573 4.189884 3.175284 7.094585 3.780696 35 H 2.120352 4.267124 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742037 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673274 3.401500 40 H 3.784571 4.022157 2.686850 4.590148 2.148079 41 H 4.899745 7.145536 6.290539 9.775023 6.920298 42 H 7.639172 10.054604 9.629456 13.928010 10.619019 43 H 6.510930 8.775448 8.659522 13.611428 9.864673 44 H 3.387556 5.160639 5.010421 9.858832 6.122916 45 H 2.569591 3.956125 3.547219 8.105869 4.479190 46 H 2.769332 4.791468 4.198188 8.597370 5.102172 47 H 2.685132 4.464757 4.392196 9.447966 5.588142 48 H 3.436935 5.698758 5.407203 10.257758 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031821 9.070824 9.025837 7.925234 6.718590 27 C 8.702347 9.609265 9.365979 8.151935 7.069597 28 C 10.082450 10.990678 10.724888 9.489891 8.430609 29 C 10.839058 11.846239 11.706687 10.527068 9.387257 30 C 10.316599 11.422688 11.445185 10.360507 9.133013 31 C 8.963084 10.091947 10.173925 9.140505 7.882367 32 H 7.932006 8.370542 8.093665 7.335701 6.839951 33 H 9.088238 10.046391 10.107014 9.216779 8.168279 34 H 5.105089 5.995786 5.839288 4.726797 3.539112 35 H 6.797045 8.065452 8.393846 7.543035 6.170832 36 H 2.929241 4.246301 5.260325 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263748 9.056420 8.681524 7.414572 6.433133 42 H 11.915771 12.912213 12.744276 11.544229 10.425871 43 H 11.040886 12.199056 12.305125 11.267121 10.007137 44 H 7.076802 8.229016 8.539975 7.771987 6.543494 45 H 5.409915 6.503096 6.797977 6.086278 4.904958 46 H 6.455292 7.444995 7.325318 6.172282 4.940621 47 H 6.782595 7.941477 8.097260 7.135681 5.821628 48 H 7.837340 8.942417 8.944939 7.838008 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626317 5.613476 6.430395 7.190256 7.201236 33 H 3.165528 3.688708 4.093364 4.082897 3.606001 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094208 36 H 7.308990 8.318912 9.601049 10.029751 9.215686 37 H 8.331525 9.142529 10.508399 11.151090 10.504474 38 H 10.046112 10.630304 12.013466 12.838997 12.368961 39 H 8.149202 8.191949 9.477370 10.607118 10.581938 40 H 5.905004 6.139369 7.478324 8.484659 8.322855 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987983 4.920359 4.975479 4.040180 45 H 3.461002 4.488553 5.708031 6.129182 5.423437 46 H 3.319642 3.649070 4.727851 5.433584 5.217392 47 H 4.007877 4.724287 5.633892 5.957081 5.405071 48 H 2.671970 3.194765 3.927386 4.236571 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466836 0.000000 33 H 3.108914 4.161388 0.000000 34 H 4.434594 5.023630 4.981170 0.000000 35 H 2.827907 7.126653 4.780193 3.483849 0.000000 36 H 7.860911 8.795510 8.574448 5.230531 5.211481 37 H 9.129050 8.393099 9.261661 5.632868 6.806446 38 H 11.022795 9.123220 10.880919 7.017988 8.931543 39 H 9.437744 7.382254 9.493462 5.012842 8.081816 40 H 7.130777 6.479396 7.590686 2.756833 5.632946 41 H 3.363415 5.279285 4.251885 3.182749 4.521279 42 H 3.383811 7.968620 4.847245 6.933353 6.052419 43 H 2.132497 7.987023 4.103280 6.554115 4.562708 44 H 2.800018 5.158782 2.677958 3.644748 2.561296 45 H 4.098949 4.602357 3.784044 2.559307 3.028777 46 H 4.242229 7.415056 6.258990 2.653785 3.060115 47 H 4.428845 8.596129 6.840311 3.881962 2.514162 48 H 3.069510 7.887979 5.750328 3.754776 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708600 2.455976 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744361 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815202 10.099820 7.351958 5.456943 42 H 11.091019 12.233346 13.910160 11.583270 9.503016 43 H 9.723183 11.144946 13.113458 11.541383 9.239356 44 H 6.056295 7.087350 9.032849 8.286871 6.107837 45 H 4.864589 5.513123 7.318922 6.656158 4.598781 46 H 5.799024 6.885486 8.468968 6.399545 4.061851 47 H 5.351726 6.963021 8.869599 7.555366 5.164383 48 H 6.691923 8.110870 9.929643 8.105655 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974586 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490853 6.387303 6.050755 4.763300 4.411550 47 H 4.893555 6.870193 5.983268 4.909135 4.829104 48 H 3.557952 5.131634 4.544972 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516980985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3322 1989. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 565. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000011 0.000000738 0.000000234 2 9 0.000000324 0.000001124 0.000000671 3 9 -0.000000365 0.000000406 -0.000000077 4 8 -0.000000169 -0.000000052 -0.000000072 5 7 0.000000655 -0.000000250 0.000000424 6 7 0.000000780 -0.000000530 0.000000279 7 7 0.000001117 -0.000000513 0.000000456 8 7 -0.000000217 0.000000007 -0.000000078 9 7 -0.000000549 -0.000002072 -0.000001195 10 6 0.000000873 -0.000000799 0.000000278 11 6 0.000000908 -0.000000044 0.000000472 12 6 0.000000427 0.000000136 0.000000361 13 6 0.000000104 0.000000380 0.000000144 14 6 -0.000000154 0.000000648 0.000000167 15 6 -0.000000617 0.000000806 -0.000000081 16 6 -0.000000241 0.000000489 0.000000002 17 6 0.000000026 0.000000250 0.000000026 18 6 -0.000000198 -0.000000123 0.000000024 19 6 -0.000000139 -0.000001929 -0.000000704 20 6 -0.000000225 -0.000000492 -0.000000411 21 6 -0.000000072 -0.000000676 -0.000000398 22 6 -0.000000305 -0.000001012 -0.000000461 23 6 -0.000000481 -0.000001272 -0.000000812 24 6 -0.000000497 -0.000001163 -0.000000986 25 6 -0.000000501 -0.000000735 -0.000000538 26 6 -0.000000003 0.000000561 0.000000220 27 6 -0.000000226 0.000000398 0.000000107 28 6 -0.000000145 0.000000564 0.000000098 29 6 -0.000000052 0.000000973 0.000000335 30 6 0.000000114 0.000001141 0.000000566 31 6 0.000000279 0.000000869 0.000000463 32 1 0.000000981 -0.000001127 0.000000185 33 1 0.000000928 0.000000193 0.000000645 34 1 -0.000000150 -0.000000111 -0.000000200 35 1 -0.000000020 0.000000937 0.000000371 36 1 -0.000000043 0.000000262 0.000000069 37 1 0.000000079 -0.000000478 -0.000000143 38 1 -0.000000025 -0.000001214 -0.000000504 39 1 -0.000000625 -0.000001400 -0.000000932 40 1 -0.000000531 -0.000000652 -0.000000560 41 1 -0.000000290 0.000000095 -0.000000157 42 1 -0.000000055 0.000001103 0.000000388 43 1 0.000000271 0.000001422 0.000000726 44 1 0.000000665 0.000000457 0.000000602 45 1 0.000000527 0.000000058 0.000000323 46 1 -0.000000776 0.000000564 -0.000000268 47 1 -0.000000758 0.000001048 -0.000000071 48 1 -0.000000641 0.000001012 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000619 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 0.000000051 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 35 DE= -1.18D-11 DEPred=-3.08D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00296 0.00365 0.00386 0.00697 Eigenvalues --- 0.00875 0.01005 0.01452 0.01462 0.01640 Eigenvalues --- 0.01819 0.01901 0.02046 0.02118 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02229 Eigenvalues --- 0.02237 0.02240 0.02258 0.02263 0.02266 Eigenvalues --- 0.02281 0.02297 0.02301 0.02327 0.02354 Eigenvalues --- 0.02502 0.02515 0.02548 0.03200 0.04382 Eigenvalues --- 0.04628 0.04925 0.05160 0.05421 0.05522 Eigenvalues --- 0.05611 0.05999 0.06527 0.06742 0.07041 Eigenvalues --- 0.07421 0.08385 0.08559 0.09529 0.12656 Eigenvalues --- 0.15047 0.15761 0.15849 0.15984 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16025 0.16116 0.16247 0.17155 0.17283 Eigenvalues --- 0.18702 0.19377 0.21166 0.22032 0.22230 Eigenvalues --- 0.22958 0.23067 0.23295 0.23350 0.23723 Eigenvalues --- 0.24181 0.24556 0.24809 0.24880 0.24988 Eigenvalues --- 0.25009 0.25216 0.25704 0.25901 0.26367 Eigenvalues --- 0.27522 0.29214 0.29593 0.30157 0.30532 Eigenvalues --- 0.31710 0.33015 0.34004 0.34540 0.34661 Eigenvalues --- 0.34711 0.34869 0.34942 0.35078 0.35484 Eigenvalues --- 0.35534 0.35568 0.35591 0.35607 0.35687 Eigenvalues --- 0.35806 0.35933 0.36035 0.36264 0.36366 Eigenvalues --- 0.38713 0.40471 0.40835 0.42397 0.42769 Eigenvalues --- 0.43273 0.43590 0.45962 0.46107 0.46905 Eigenvalues --- 0.46995 0.47224 0.47275 0.47484 0.47790 Eigenvalues --- 0.48281 0.48623 0.49817 0.51701 0.52185 Eigenvalues --- 0.52662 0.53284 0.54001 0.55952 0.60068 Eigenvalues --- 0.64933 0.66905 1.30903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.33756748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27408813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08384 0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 0.00001 0.00001 1.27113 D6 -0.83631 0.00000 0.00000 0.00001 0.00001 -0.83630 D7 -2.93514 -0.00000 0.00000 0.00001 0.00001 -2.93513 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 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D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.580977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926475 6.673691 2 9 0 -1.989203 10.819229 2.821669 3 9 0 2.367837 9.375980 -0.054669 4 8 0 1.084463 8.418400 4.470094 5 7 0 1.125805 11.197572 5.089228 6 7 0 2.143311 10.918574 5.935452 7 7 0 2.701997 12.623231 4.566728 8 7 0 -0.492366 7.381507 6.489985 9 7 0 3.769339 4.254630 11.990025 10 6 0 3.060270 11.796750 5.583473 11 6 0 1.480086 12.213175 4.284120 12 6 0 -0.101834 10.427966 5.115944 13 6 0 -0.055076 9.191361 4.179760 14 6 0 -1.351203 8.339289 4.373913 15 6 0 -1.368989 7.117962 3.444002 16 6 0 -1.478376 7.879594 5.803378 17 6 0 -2.193850 7.228695 8.034191 18 6 0 -0.874544 7.012725 7.765498 19 6 0 2.985404 4.722437 11.278557 20 6 0 0.121010 6.429782 8.682256 21 6 0 -0.114441 6.371364 10.060179 22 6 0 0.818246 5.810038 10.914139 23 6 0 2.013888 5.301788 10.397207 24 6 0 2.264379 5.361760 9.023718 25 6 0 1.322439 5.922264 8.177943 26 6 0 0.069886 9.649343 2.730044 27 6 0 1.179065 9.294871 1.966317 28 6 0 1.283556 9.734269 0.658474 29 6 0 0.320787 10.524750 0.057933 30 6 0 -0.791024 10.885623 0.808382 31 6 0 -0.892839 10.445714 2.114709 32 1 0 4.018847 11.848157 6.080645 33 1 0 0.824963 12.618473 3.526653 34 1 0 0.912620 7.973333 5.323022 35 1 0 -2.207693 8.974819 4.140708 36 1 0 -2.744112 7.002917 8.934808 37 1 0 -1.027504 6.782177 10.475308 38 1 0 0.628930 5.770860 11.980394 39 1 0 3.191622 4.967518 8.624540 40 1 0 1.511172 5.963394 7.112488 41 1 0 1.954058 8.677415 2.399059 42 1 0 0.441173 10.847245 -0.969017 43 1 0 -1.579474 11.502580 0.394503 44 1 0 -0.929783 11.081042 4.841445 45 1 0 -0.239982 10.104706 6.146937 46 1 0 -0.486886 6.499184 3.616915 47 1 0 -2.259993 6.514158 3.627464 48 1 0 -1.377272 7.427915 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917718 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647792 4.234231 4.799739 0.000000 5 N 5.482003 3.871465 5.596474 2.847602 0.000000 6 N 5.977137 5.175247 6.189633 3.085337 1.352499 7 N 7.665633 5.320433 5.658057 4.506258 2.188582 8 N 2.551362 5.245474 7.415603 2.764325 4.375265 9 N 9.342020 12.661497 13.163096 9.005271 10.139710 10 C 7.254592 5.837831 6.174807 4.068989 2.084573 11 C 6.630307 4.014699 5.259550 3.819872 1.343564 12 C 4.117857 2.996488 5.825907 2.421318 1.449174 13 C 4.045182 2.869706 4.882108 1.407236 2.499299 14 C 2.847118 2.994430 5.875230 2.438848 3.849290 15 C 3.697799 3.804122 5.594927 2.960309 5.057073 16 C 1.734565 4.218173 7.165838 2.938724 4.277937 17 C 1.718387 6.332788 9.531499 4.986534 5.953563 18 C 2.540037 6.338248 8.789370 4.083297 5.355069 19 C 8.187406 11.551473 12.266983 7.976771 9.148403 20 C 3.984808 7.620152 9.490109 4.756590 6.054030 21 C 4.699683 8.700245 10.839722 6.072625 7.038526 22 C 6.072289 9.922794 11.637523 6.957021 7.940384 23 C 6.758192 10.190960 11.223459 6.760751 7.982706 24 C 6.291552 9.292058 9.926822 5.609879 7.129745 25 C 4.977347 7.977275 8.988711 4.476100 6.116184 26 C 5.273579 2.369995 3.620764 2.360585 3.012927 27 C 6.427567 3.618454 2.346091 2.654440 3.657277 28 C 7.590282 4.070320 1.346331 4.037276 4.668803 29 C 7.835925 3.614001 2.350056 4.948442 5.139521 30 C 6.923985 2.343793 3.605867 4.797164 4.700765 31 C 5.610620 1.356952 4.059869 3.683418 3.672599 32 H 8.042890 6.912038 6.817593 4.792465 3.126637 33 H 6.810413 3.413768 5.071498 4.312545 2.133332 34 H 4.118731 4.772470 5.744966 0.977292 3.239726 35 H 2.847544 2.278036 6.220739 3.355054 4.117345 36 H 2.453639 7.246006 10.610097 6.049400 6.881851 37 H 4.423392 8.706368 11.363827 6.572687 7.289877 38 H 6.768913 10.780672 12.683195 7.976313 8.785457 39 H 7.115215 9.734309 9.769433 5.797251 7.455173 40 H 4.919298 7.364977 7.984220 3.631994 5.624830 41 H 6.569798 4.507246 2.584567 2.261078 3.778122 42 H 8.867529 4.502978 2.590885 5.991414 6.106863 43 H 7.360217 2.554600 4.506157 5.763608 5.426971 44 H 4.183764 2.295737 6.144384 3.359278 2.073745 45 H 3.538258 3.824621 6.766955 2.722056 2.044133 46 H 4.193688 4.642431 5.468631 2.623059 5.181055 47 H 3.433624 4.388197 6.570003 3.939740 5.961104 48 H 4.592903 3.472057 4.882128 3.366868 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445801 6.432615 0.000000 9 N 9.149316 11.237351 7.628233 0.000000 10 C 1.317533 1.358382 5.739107 9.921203 0.000000 11 C 2.200627 1.319500 5.665811 11.311945 2.087753 12 C 2.439871 3.603095 3.364731 10.017438 3.477219 13 C 3.301307 4.419154 2.967142 9.999885 4.296957 14 C 4.615490 5.900658 2.476430 10.045375 5.733949 15 C 5.743538 6.938402 3.180556 10.374758 6.788721 16 C 4.729637 6.442586 1.300667 8.885577 5.999314 17 C 6.068846 8.068063 2.302819 7.749407 7.380984 18 C 5.264236 7.382517 1.381664 6.857067 6.567411 19 C 8.224962 10.370705 6.488140 1.157405 9.082152 20 C 5.637720 7.871333 2.467400 5.383580 6.859012 21 C 6.541249 8.786135 3.729545 4.825829 7.717156 22 C 7.255361 9.500408 4.874460 3.505107 8.323664 23 C 7.174419 9.384642 5.086543 2.591374 8.151777 24 C 6.358477 8.531427 4.254272 3.505655 7.340152 25 C 5.537664 7.736086 2.876128 4.827037 6.652888 26 C 4.023019 4.375549 4.426777 11.337377 4.657876 27 C 4.395476 4.489926 5.188276 11.514698 4.783528 28 C 5.476153 5.062857 6.534210 12.830028 5.627269 29 C 6.166192 5.513892 7.205031 13.913365 6.297169 30 C 5.907475 5.417161 6.681964 13.776652 6.201944 31 C 4.903049 4.865884 5.356564 12.553378 5.429981 32 H 2.098294 2.150995 6.361569 9.625211 1.081061 33 H 3.229553 2.145934 6.159749 12.257728 3.146797 34 H 3.250249 5.039385 1.919907 8.150983 4.393035 35 H 5.092203 6.131676 3.316639 10.936950 6.147869 36 H 6.943732 8.962598 3.345273 7.701459 8.240335 37 H 6.911884 9.107052 4.065510 5.629615 8.110849 38 H 8.082922 10.306068 5.830616 3.487294 9.118297 39 H 6.614017 8.678451 4.894429 3.488332 7.476881 40 H 5.132136 7.228581 2.532335 5.639996 6.226205 41 H 4.191025 4.563734 4.939640 10.716478 4.592869 42 H 7.111543 6.237781 8.277652 14.915630 7.120137 43 H 6.700919 6.082295 7.437738 14.683281 6.967006 44 H 3.266061 3.955204 4.073767 10.944581 4.121087 45 H 2.527290 4.182734 2.756301 9.189109 3.751288 46 H 5.641326 6.969582 3.005504 9.657248 6.671871 47 H 6.641896 7.926181 3.474310 10.554181 7.748351 48 H 6.090528 6.952424 4.187073 11.338829 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391013 1.551714 0.000000 14 C 4.799089 2.544426 1.563224 0.000000 15 C 5.897815 3.918826 2.562556 1.535152 0.000000 16 C 5.462652 2.976849 2.526391 1.506938 2.481674 17 C 7.239191 4.809162 4.825252 3.916773 4.665029 18 C 6.686476 4.391024 4.274985 3.672850 4.350963 19 C 10.358537 8.947732 8.922372 8.919747 9.277906 20 C 7.391774 5.362249 5.284865 4.937150 5.489353 21 C 8.368520 6.395439 6.521904 6.142958 6.775330 22 C 9.240961 7.469329 7.586033 7.340176 7.892884 23 C 9.242405 7.658049 7.620107 7.538589 7.942884 24 C 8.367843 6.821738 6.596185 6.599909 6.886135 25 C 7.400154 5.630786 5.345093 5.240326 5.575274 26 C 3.313163 2.515603 1.525463 2.537329 2.997997 27 C 3.738892 3.583958 2.536365 3.621037 3.662658 28 C 4.396465 4.719063 3.806066 4.763655 4.651905 29 C 4.696318 5.076558 4.348408 5.118542 5.091857 30 C 4.359023 4.386288 3.844260 4.417084 4.634200 31 C 3.668928 3.103774 2.557281 3.122680 3.614924 32 H 3.131461 4.464034 5.221951 6.637961 7.639071 33 H 1.080374 2.860615 3.598071 4.874933 5.922490 34 H 4.401999 2.664061 1.930564 2.481860 3.077030 35 H 4.909911 2.738131 2.163833 1.091722 2.153310 36 H 8.162079 5.770296 5.884784 4.952560 5.661551 37 H 8.608981 6.547627 6.810558 6.305268 7.047598 38 H 10.072761 8.327264 8.545032 8.268997 8.869969 39 H 8.617897 7.278296 6.938153 7.076293 7.229215 40 H 6.860058 5.149794 4.633983 4.619293 4.804805 41 H 4.034811 3.830481 2.733433 3.865117 3.816601 42 H 5.526350 6.123511 5.431217 6.168415 6.054665 43 H 4.999497 5.062630 4.689744 5.088637 5.344963 44 H 2.720258 1.089659 2.184910 2.813075 4.225133 45 H 3.297630 1.089279 2.176735 2.737723 4.183439 46 H 6.079789 4.222639 2.784075 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171218 1.091845 48 H 5.884011 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027141 2.500932 3.716510 1.399115 22 C 5.973057 4.402205 3.771729 2.451989 2.418992 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542409 4.933601 3.763196 2.452123 2.418946 25 C 4.161041 3.753893 2.487157 3.717370 1.398334 26 C 3.869690 6.254439 5.761900 10.288426 6.767348 27 C 4.877298 7.243254 6.561707 10.530329 7.377808 28 C 6.126836 8.530619 7.910372 11.865956 8.755126 29 C 6.576015 8.989331 8.553928 12.910051 9.549221 30 C 5.870149 8.219086 7.962900 12.722847 9.093086 31 C 4.531457 6.861641 6.611896 11.479233 7.764552 32 H 6.785707 7.984571 7.082754 8.880438 7.163819 33 H 5.739845 7.647277 7.230529 11.274170 8.085523 34 H 2.440571 4.189878 3.175281 7.094586 3.780694 35 H 2.120352 4.267125 4.331998 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820222 2.742041 2.723898 4.581612 2.158310 38 H 6.858791 5.066151 4.644137 2.672964 3.401452 39 H 6.184498 5.870667 4.631903 2.673274 3.401500 40 H 3.784572 4.022153 2.686849 4.590148 2.148079 41 H 4.899746 7.145533 6.290537 9.775020 6.920295 42 H 7.639172 10.054601 9.629455 13.928009 10.619018 43 H 6.510928 8.775443 8.659521 13.611432 9.864673 44 H 3.387556 5.160627 5.010423 9.858852 6.122925 45 H 2.569587 3.956106 3.547218 8.105890 4.479199 46 H 2.769333 4.791476 4.198183 8.597347 5.102160 47 H 2.685134 4.464772 4.392194 9.447946 5.588132 48 H 3.436935 5.698766 5.407200 10.257740 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031811 9.070816 9.025838 7.925244 6.718602 27 C 8.702336 9.609255 9.365978 8.151944 7.069607 28 C 10.082439 10.990668 10.724886 9.489898 8.430618 29 C 10.839048 11.846231 11.706686 10.527076 9.387265 30 C 10.316591 11.422681 11.445187 10.360517 9.133022 31 C 8.963076 10.091941 10.173928 9.140516 7.882377 32 H 7.931962 8.370507 8.093671 7.335747 6.839992 33 H 9.088224 10.046382 10.107024 9.216807 8.168305 34 H 5.105077 5.995777 5.839289 4.726809 3.539126 35 H 6.797045 8.065452 8.393848 7.543038 6.170834 36 H 2.929246 4.246305 5.260324 5.271269 4.275218 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403526 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263736 9.056408 8.681521 7.414579 6.433141 42 H 11.915761 12.912205 12.744275 11.544236 10.425878 43 H 11.040879 12.199051 12.305128 11.267131 10.007147 44 H 7.076795 8.229016 8.539992 7.772018 6.543525 45 H 5.409904 6.503094 6.797995 6.086315 4.904994 46 H 6.455285 7.444983 7.325297 6.172253 4.940594 47 H 6.782596 7.941472 8.097241 7.135652 5.821600 48 H 7.837335 8.942409 8.944923 7.837987 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626331 5.613495 6.430418 7.190279 7.201256 33 H 3.165512 3.688681 4.093336 4.082878 3.605992 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762665 4.037392 4.989142 5.046241 4.094206 36 H 7.308984 8.318908 9.601047 10.029747 9.215681 37 H 8.331507 9.142510 10.508381 11.151073 10.504459 38 H 10.046100 10.630288 12.013451 12.838983 12.368950 39 H 8.149220 8.191966 9.477385 10.607133 10.581954 40 H 5.905026 6.139390 7.478342 8.484676 8.322872 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739911 3.987982 4.920357 4.975476 4.040178 45 H 3.461001 4.488553 5.708031 6.129182 5.423436 46 H 3.319644 3.649073 4.727855 5.433587 5.217395 47 H 4.007878 4.724288 5.633894 5.957082 5.405072 48 H 2.671971 3.194765 3.927387 4.236573 3.850394 31 32 33 34 35 31 C 0.000000 32 H 6.466850 0.000000 33 H 3.108909 4.161389 0.000000 34 H 4.434594 5.023634 4.981160 0.000000 35 H 2.827905 7.126656 4.780197 3.483847 0.000000 36 H 7.860904 8.795465 8.574433 5.230525 5.211482 37 H 9.129034 8.393025 9.261630 5.632849 6.806444 38 H 11.022785 9.123163 10.880899 7.017974 8.931543 39 H 9.437762 7.382337 9.493505 5.012863 8.081820 40 H 7.130797 6.479473 7.590730 2.756866 5.632949 41 H 3.363415 5.279303 4.251854 3.182748 4.521279 42 H 3.383811 7.968645 4.847225 6.933353 6.052417 43 H 2.132497 7.987042 4.103279 6.554115 4.562706 44 H 2.800017 5.158781 2.677967 3.644752 2.561300 45 H 4.098948 4.602351 3.784048 2.559312 3.028777 46 H 4.242231 7.415059 6.258977 2.653777 3.060115 47 H 4.428846 8.596132 6.840306 3.881956 2.514162 48 H 3.069512 7.887987 5.750318 3.754769 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708606 2.455976 0.000000 39 H 6.282678 4.951702 4.298197 0.000000 40 H 4.744355 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815182 10.099802 7.351974 5.456966 42 H 11.091016 12.233329 13.910146 11.583284 9.503032 43 H 9.723177 11.144932 13.113449 11.541400 9.239373 44 H 6.056279 7.087327 9.032840 8.286915 6.107882 45 H 4.864564 5.513092 7.318910 6.656209 4.598836 46 H 5.799035 6.885485 8.468960 6.399510 4.061815 47 H 5.351744 6.963034 8.869600 7.555327 5.164342 48 H 6.691934 8.110870 9.929637 8.105629 5.719848 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974583 4.513877 0.000000 45 H 4.571385 7.186942 6.069497 1.770132 0.000000 46 H 3.490855 6.387307 6.050758 4.763302 4.411549 47 H 4.893556 6.870194 5.983269 4.909138 4.829103 48 H 3.557950 5.131636 4.544975 4.417829 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517738996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2584. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2584. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1619 1400. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000238 0.000000708 0.000000352 2 9 0.000000445 0.000001114 0.000000609 3 9 -0.000000206 0.000000340 -0.000000180 4 8 0.000000005 -0.000000130 -0.000000120 5 7 0.000000691 0.000000171 0.000000237 6 7 0.000000719 -0.000000554 0.000000396 7 7 0.000000982 -0.000000275 0.000000620 8 7 -0.000000364 0.000000286 -0.000000316 9 7 -0.000000494 -0.000002077 -0.000001148 10 6 0.000001048 -0.000001030 0.000000036 11 6 0.000000777 -0.000000464 0.000000590 12 6 0.000000611 0.000000031 0.000000318 13 6 -0.000000261 0.000000458 0.000000134 14 6 -0.000000176 0.000000686 0.000000150 15 6 -0.000000654 0.000000907 0.000000001 16 6 0.000000421 0.000000246 0.000000249 17 6 -0.000000232 0.000000228 -0.000000027 18 6 -0.000000149 -0.000000023 -0.000000149 19 6 -0.000000503 -0.000001738 -0.000001030 20 6 -0.000000237 -0.000000521 -0.000000289 21 6 -0.000000116 -0.000000682 -0.000000310 22 6 -0.000000044 -0.000001187 -0.000000607 23 6 -0.000000343 -0.000001333 -0.000000740 24 6 -0.000000481 -0.000001137 -0.000000610 25 6 -0.000000362 -0.000000784 -0.000000585 26 6 0.000000039 0.000000544 0.000000279 27 6 0.000000001 0.000000336 -0.000000089 28 6 -0.000000518 0.000000673 0.000000358 29 6 0.000000061 0.000000929 0.000000283 30 6 0.000000244 0.000001115 0.000000487 31 6 -0.000000020 0.000001015 0.000000552 32 1 0.000001026 -0.000001135 0.000000174 33 1 0.000000949 0.000000260 0.000000705 34 1 -0.000000170 -0.000000204 -0.000000109 35 1 -0.000000028 0.000000960 0.000000367 36 1 -0.000000045 0.000000232 0.000000078 37 1 0.000000040 -0.000000545 -0.000000154 38 1 -0.000000086 -0.000001254 -0.000000514 39 1 -0.000000651 -0.000001306 -0.000000941 40 1 -0.000000513 -0.000000574 -0.000000605 41 1 -0.000000305 0.000000082 -0.000000175 42 1 -0.000000079 0.000001099 0.000000428 43 1 0.000000267 0.000001432 0.000000751 44 1 0.000000613 0.000000478 0.000000527 45 1 0.000000488 0.000000055 0.000000383 46 1 -0.000000744 0.000000534 -0.000000261 47 1 -0.000000763 0.000001033 -0.000000070 48 1 -0.000000641 0.000001000 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 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 0.000000355 RMS 0.000000082 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= -3.18D-12 DEPred=-1.58D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00243 0.00307 0.00377 0.00752 Eigenvalues --- 0.00878 0.01011 0.01421 0.01501 0.01645 Eigenvalues --- 0.01819 0.01900 0.02036 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02230 Eigenvalues --- 0.02236 0.02241 0.02261 0.02264 0.02267 Eigenvalues --- 0.02282 0.02297 0.02300 0.02329 0.02353 Eigenvalues --- 0.02502 0.02515 0.02547 0.03202 0.04381 Eigenvalues --- 0.04639 0.04958 0.05174 0.05432 0.05525 Eigenvalues --- 0.05610 0.05991 0.06701 0.06746 0.07169 Eigenvalues --- 0.07425 0.08418 0.08551 0.09521 0.12643 Eigenvalues --- 0.15210 0.15795 0.15856 0.15990 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16024 0.16117 0.16258 0.17218 0.17378 Eigenvalues --- 0.18698 0.19402 0.21108 0.22033 0.22285 Eigenvalues --- 0.22753 0.23011 0.23329 0.23377 0.23708 Eigenvalues --- 0.24184 0.24522 0.24799 0.24969 0.24994 Eigenvalues --- 0.25049 0.25378 0.25704 0.25906 0.26444 Eigenvalues --- 0.27620 0.29303 0.29595 0.30170 0.30494 Eigenvalues --- 0.31773 0.33017 0.34002 0.34544 0.34666 Eigenvalues --- 0.34712 0.34879 0.34946 0.35080 0.35486 Eigenvalues --- 0.35535 0.35570 0.35594 0.35612 0.35686 Eigenvalues --- 0.35807 0.35932 0.36039 0.36263 0.36379 Eigenvalues --- 0.38782 0.40541 0.40679 0.42431 0.42779 Eigenvalues --- 0.43338 0.43695 0.46061 0.46116 0.46913 Eigenvalues --- 0.47023 0.47204 0.47279 0.47500 0.47747 Eigenvalues --- 0.48314 0.48623 0.49852 0.51718 0.52202 Eigenvalues --- 0.52673 0.53238 0.53997 0.56002 0.60091 Eigenvalues --- 0.65182 0.66937 1.30930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.58319697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36952 0.63048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.972402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926458 6.673685 2 9 0 -1.989197 10.819239 2.821676 3 9 0 2.367830 9.375974 -0.054674 4 8 0 1.084461 8.418391 4.470090 5 7 0 1.125813 11.197566 5.089227 6 7 0 2.143327 10.918559 5.935439 7 7 0 2.702003 12.623225 4.566723 8 7 0 -0.492366 7.381511 6.489987 9 7 0 3.769343 4.254651 11.990034 10 6 0 3.060284 11.796734 5.583457 11 6 0 1.480089 12.213174 4.284123 12 6 0 -0.101827 10.427962 5.115946 13 6 0 -0.055076 9.191359 4.179760 14 6 0 -1.351206 8.339292 4.373914 15 6 0 -1.369000 7.117967 3.444000 16 6 0 -1.478377 7.879593 5.803378 17 6 0 -2.193856 7.228678 8.034185 18 6 0 -0.874547 7.012720 7.765497 19 6 0 2.985406 4.722453 11.278564 20 6 0 0.121008 6.429783 8.682257 21 6 0 -0.114454 6.371346 10.060177 22 6 0 0.818234 5.810025 10.914140 23 6 0 2.013889 5.301799 10.397212 24 6 0 2.264391 5.361789 9.023726 25 6 0 1.322449 5.922288 8.177949 26 6 0 0.069886 9.649342 2.730045 27 6 0 1.179061 9.294867 1.966315 28 6 0 1.283552 9.734266 0.658472 29 6 0 0.320785 10.524753 0.057935 30 6 0 -0.791022 10.885630 0.808386 31 6 0 -0.892837 10.445719 2.114713 32 1 0 4.018866 11.848135 6.080620 33 1 0 0.824959 12.618481 3.526667 34 1 0 0.912619 7.973328 5.323020 35 1 0 -2.207693 8.974826 4.140713 36 1 0 -2.744120 7.002892 8.934799 37 1 0 -1.027527 6.782140 10.475303 38 1 0 0.628910 5.770832 11.980392 39 1 0 3.191643 4.967567 8.624552 40 1 0 1.511192 5.963433 7.112496 41 1 0 1.954052 8.677406 2.399054 42 1 0 0.441171 10.847249 -0.969015 43 1 0 -1.579470 11.502592 0.394510 44 1 0 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6.332793 9.531500 4.986537 5.953575 18 C 2.540037 6.338249 8.789371 4.083299 5.355072 19 C 8.187407 11.551469 12.266985 7.976771 9.148392 20 C 3.984808 7.620151 9.490111 4.756591 6.054029 21 C 4.699682 8.700248 10.839729 6.072633 7.038538 22 C 6.072288 9.922795 11.637530 6.957027 7.940391 23 C 6.758192 10.190956 11.223461 6.760751 7.982697 24 C 6.291553 9.292050 9.926818 5.609871 7.129722 25 C 4.977348 7.977268 8.988707 4.476091 6.116162 26 C 5.273583 2.369995 3.620765 2.360585 3.012925 27 C 6.427569 3.618454 2.346091 2.654439 3.657277 28 C 7.590283 4.070320 1.346332 4.037275 4.668802 29 C 7.835927 3.614001 2.350057 4.948442 5.139518 30 C 6.923989 2.343793 3.605867 4.797164 4.700761 31 C 5.610626 1.356952 4.059869 3.683418 3.672596 32 H 8.042912 6.912031 6.817576 4.792462 3.126637 33 H 6.810423 3.413761 5.071519 4.312556 2.133332 34 H 4.118734 4.772470 5.744966 0.977292 3.239726 35 H 2.847544 2.278038 6.220740 3.355054 4.117344 36 H 2.453639 7.246012 10.610097 6.049404 6.881867 37 H 4.423391 8.706377 11.363839 6.572701 7.289903 38 H 6.768913 10.780676 12.683205 7.976323 8.785472 39 H 7.115216 9.734297 9.769425 5.797237 7.455137 40 H 4.919300 7.364966 7.984209 3.631974 5.624793 41 H 6.569799 4.507247 2.584567 2.261077 3.778124 42 H 8.867531 4.502978 2.590885 5.991413 6.106861 43 H 7.360222 2.554600 4.506157 5.763608 5.426967 44 H 4.183777 2.295736 6.144386 3.359278 2.073744 45 H 3.538276 3.824622 6.766955 2.722056 2.044133 46 H 4.193678 4.642430 5.468629 2.623059 5.181056 47 H 3.433607 4.388198 6.570002 3.939740 5.961104 48 H 4.592894 3.472056 4.882128 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432613 0.000000 9 N 9.149302 11.237340 7.628233 0.000000 10 C 1.317533 1.358382 5.739104 9.921190 0.000000 11 C 2.200627 1.319500 5.665808 11.311934 2.087752 12 C 2.439871 3.603095 3.364724 10.017426 3.477219 13 C 3.301304 4.419155 2.967140 9.999882 4.296954 14 C 4.615489 5.900658 2.476431 10.045377 5.733947 15 C 5.743536 6.938403 3.180563 10.374770 6.788718 16 C 4.729640 6.442589 1.300667 8.885577 5.999318 17 C 6.068864 8.068078 2.302819 7.749407 7.381003 18 C 5.264243 7.382522 1.381664 6.857067 6.567418 19 C 8.224951 10.370696 6.488140 1.157405 9.082142 20 C 5.637721 7.871334 2.467400 5.383580 6.859014 21 C 6.541268 8.786152 3.729546 4.825829 7.717177 22 C 7.255374 9.500420 4.874461 3.505107 8.323680 23 C 7.174411 9.384636 5.086544 2.591374 8.151771 24 C 6.358448 8.531403 4.254271 3.505655 7.340124 25 C 5.537637 7.736064 2.876127 4.827037 6.652863 26 C 4.023011 4.375547 4.426776 11.337375 4.657868 27 C 4.395467 4.489926 5.188276 11.514699 4.783519 28 C 5.476143 5.062856 6.534210 12.830028 5.627258 29 C 6.166182 5.513887 7.205032 13.913365 6.297157 30 C 5.907466 5.417154 6.681963 13.776649 6.201933 31 C 4.903042 4.865877 5.356563 12.553375 5.429972 32 H 2.098294 2.150995 6.361567 9.625198 1.081061 33 H 3.229553 2.145934 6.159746 12.257718 3.146797 34 H 3.250244 5.039388 1.919907 8.150982 4.393032 35 H 5.092201 6.131674 3.316638 10.936949 6.147867 36 H 6.943755 8.962616 3.345273 7.701460 8.240359 37 H 6.911920 9.107085 4.065512 5.629615 8.110888 38 H 8.082945 10.306090 5.830617 3.487294 9.118325 39 H 6.613970 8.678412 4.894427 3.488332 7.476834 40 H 5.132089 7.228543 2.532333 5.639996 6.226159 41 H 4.191016 4.563738 4.939640 10.716480 4.592862 42 H 7.111533 6.237776 8.277653 14.915630 7.120124 43 H 6.700911 6.082286 7.437738 14.683277 6.966995 44 H 3.266063 3.955202 4.073759 10.944567 4.121088 45 H 2.527294 4.182735 2.756292 9.189094 3.751291 46 H 5.641324 6.969585 3.005512 9.657264 6.671870 47 H 6.641895 7.926181 3.474317 10.554196 7.748350 48 H 6.090524 6.952424 4.187079 11.338841 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897817 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976850 2.526391 1.506938 2.481673 17 C 7.239202 4.809171 4.825256 3.916773 4.665024 18 C 6.686478 4.391024 4.274986 3.672850 4.350965 19 C 10.358527 8.947720 8.922369 8.919749 9.277917 20 C 7.391773 5.362245 5.284864 4.937151 5.489359 21 C 8.368532 6.395445 6.521910 6.142960 6.775333 22 C 9.240968 7.469331 7.586037 7.340178 7.892889 23 C 9.242397 7.658040 7.620105 7.538590 7.942894 24 C 8.367822 6.821718 6.596176 6.599910 6.886148 25 C 7.400134 5.630766 5.345084 5.240327 5.575287 26 C 3.313165 2.515603 1.525463 2.537329 2.997996 27 C 3.738899 3.583958 2.536365 3.621037 3.662658 28 C 4.396470 4.719064 3.806066 4.763655 4.651904 29 C 4.696319 5.076559 4.348408 5.118542 5.091856 30 C 4.359021 4.386288 3.844260 4.417085 4.634199 31 C 3.668925 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221948 6.637960 7.639068 33 H 1.080374 2.860615 3.598077 4.874935 5.922495 34 H 4.402003 2.664059 1.930564 2.481861 3.077035 35 H 4.909908 2.738130 2.163833 1.091722 2.153310 36 H 8.162093 5.770308 5.884789 4.952559 5.661544 37 H 8.609006 6.547644 6.810570 6.305271 7.047596 38 H 10.072777 8.327272 8.545039 8.268999 8.869972 39 H 8.617863 7.278267 6.938139 7.076293 7.229233 40 H 6.860024 5.149764 4.633967 4.619292 4.804823 41 H 4.034821 3.830482 2.733434 3.865117 3.816600 42 H 5.526351 6.123512 5.431217 6.168416 6.054664 43 H 4.999492 5.062630 4.689744 5.088638 5.344962 44 H 2.720255 1.089659 2.184909 2.813073 4.225131 45 H 3.297629 1.089279 2.176735 2.737723 4.183439 46 H 6.079793 4.222639 2.784075 2.169349 1.091280 47 H 6.848226 4.710744 3.511995 2.171218 1.091845 48 H 5.884013 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027140 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753895 2.487157 3.717370 1.398334 26 C 3.869691 6.254442 5.761901 10.288424 6.767349 27 C 4.877298 7.243256 6.561708 10.530329 7.377809 28 C 6.126836 8.530620 7.910373 11.865957 8.755127 29 C 6.576016 8.989333 8.553930 12.910051 9.549222 30 C 5.870150 8.219089 7.962902 12.722845 9.093087 31 C 4.531459 6.861645 6.611897 11.479230 7.764552 32 H 6.785712 7.984593 7.082764 8.880428 7.163823 33 H 5.739847 7.647284 7.230530 11.274161 8.085521 34 H 2.440572 4.189882 3.175283 7.094585 3.780695 35 H 2.120352 4.267124 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742039 2.723898 4.581612 2.158310 38 H 6.858792 5.066149 4.644137 2.672964 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784572 4.022155 2.686850 4.590148 2.148079 41 H 4.899745 7.145535 6.290538 9.775022 6.920297 42 H 7.639172 10.054603 9.629456 13.928009 10.619019 43 H 6.510929 8.775446 8.659522 13.611430 9.864673 44 H 3.387556 5.160635 5.010422 9.858839 6.122919 45 H 2.569589 3.956118 3.547218 8.105876 4.479193 46 H 2.769332 4.791471 4.198187 8.597362 5.102168 47 H 2.685133 4.464763 4.392195 9.447959 5.588138 48 H 3.436935 5.698761 5.407202 10.257752 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031817 9.070821 9.025837 7.925237 6.718595 27 C 8.702343 9.609261 9.365979 8.151938 7.069601 28 C 10.082446 10.990674 10.724887 9.489893 8.430613 29 C 10.839054 11.846236 11.706686 10.527071 9.387260 30 C 10.316596 11.422685 11.445186 10.360511 9.133017 31 C 8.963081 10.091945 10.173926 9.140509 7.882371 32 H 7.931988 8.370528 8.093665 7.335717 6.839965 33 H 9.088232 10.046386 10.107017 9.216789 8.168288 34 H 5.105085 5.995783 5.839288 4.726801 3.539117 35 H 6.797045 8.065452 8.393847 7.543036 6.170833 36 H 2.929244 4.246303 5.260325 5.271272 4.275220 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263743 9.056415 8.681523 7.414575 6.433136 42 H 11.915767 12.912210 12.744276 11.544231 10.425874 43 H 11.040883 12.199054 12.305126 11.267125 10.007141 44 H 7.076799 8.229015 8.539981 7.771998 6.543505 45 H 5.409910 6.503095 6.797983 6.086292 4.904971 46 H 6.455290 7.444991 7.325311 6.172272 4.940611 47 H 6.782596 7.941476 8.097253 7.135671 5.821618 48 H 7.837338 8.942414 8.944933 7.838001 6.554860 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626322 5.613482 6.430402 7.190263 7.201242 33 H 3.165522 3.688698 4.093353 4.082890 3.605997 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094208 36 H 7.308987 8.318910 9.601048 10.029749 9.215684 37 H 8.331518 9.142522 10.508392 11.151084 10.504468 38 H 10.046107 10.630298 12.013460 12.838991 12.368956 39 H 8.149209 8.191955 9.477376 10.607124 10.581944 40 H 5.905013 6.139377 7.478331 8.484666 8.322862 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987983 4.920358 4.975478 4.040179 45 H 3.461001 4.488553 5.708031 6.129182 5.423436 46 H 3.319643 3.649071 4.727853 5.433585 5.217393 47 H 4.007878 4.724288 5.633893 5.957082 5.405072 48 H 2.671971 3.194765 3.927386 4.236572 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466840 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023631 4.981166 0.000000 35 H 2.827906 7.126654 4.780194 3.483848 0.000000 36 H 7.860909 8.795493 8.574442 5.230529 5.211481 37 H 9.129043 8.393070 9.261649 5.632861 6.806445 38 H 11.022791 9.123197 10.880910 7.017983 8.931543 39 H 9.437751 7.382283 9.493477 5.012850 8.081817 40 H 7.130785 6.479423 7.590702 2.756845 5.632947 41 H 3.363415 5.279291 4.251874 3.182748 4.521279 42 H 3.383811 7.968628 4.847237 6.933353 6.052419 43 H 2.132497 7.987029 4.103279 6.554115 4.562708 44 H 2.800017 5.158782 2.677961 3.644750 2.561297 45 H 4.098949 4.602355 3.784046 2.559309 3.028776 46 H 4.242230 7.415056 6.258985 2.653782 3.060115 47 H 4.428846 8.596130 6.840309 3.881960 2.514162 48 H 3.069511 7.887982 5.750324 3.754773 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708602 2.455976 0.000000 39 H 6.282681 4.951702 4.298197 0.000000 40 H 4.744358 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815195 10.099813 7.351964 5.456952 42 H 11.091018 12.233340 13.910154 11.583276 9.503022 43 H 9.723181 11.144941 13.113454 11.541389 9.239363 44 H 6.056289 7.087341 9.032845 8.286887 6.107853 45 H 4.864579 5.513110 7.318917 6.656177 4.598802 46 H 5.799028 6.885486 8.468965 6.399532 4.061838 47 H 5.351732 6.963026 8.869600 7.555352 5.164368 48 H 6.691927 8.110870 9.929641 8.105646 5.719864 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974584 4.513877 0.000000 45 H 4.571385 7.186942 6.069498 1.770132 0.000000 46 H 3.490854 6.387305 6.050756 4.763301 4.411550 47 H 4.893555 6.870194 5.983269 4.909136 4.829103 48 H 3.557951 5.131636 4.544974 4.417827 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517682720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2039 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2808 2689. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000019 0.000000726 0.000000268 2 9 0.000000350 0.000001111 0.000000654 3 9 -0.000000340 0.000000400 -0.000000088 4 8 -0.000000131 -0.000000049 -0.000000088 5 7 0.000000695 -0.000000161 0.000000392 6 7 0.000000749 -0.000000559 0.000000261 7 7 0.000001067 -0.000000514 0.000000466 8 7 -0.000000184 0.000000054 -0.000000218 9 7 -0.000000385 -0.000002172 -0.000001047 10 6 0.000000898 -0.000000779 0.000000276 11 6 0.000000903 -0.000000126 0.000000493 12 6 0.000000498 0.000000165 0.000000364 13 6 0.000000033 0.000000328 0.000000151 14 6 -0.000000170 0.000000656 0.000000179 15 6 -0.000000629 0.000000836 -0.000000058 16 6 -0.000000189 0.000000462 0.000000034 17 6 -0.000000099 0.000000282 0.000000028 18 6 -0.000000239 -0.000000099 0.000000015 19 6 -0.000000726 -0.000001578 -0.000001234 20 6 -0.000000220 -0.000000500 -0.000000363 21 6 -0.000000077 -0.000000670 -0.000000273 22 6 0.000000007 -0.000001146 -0.000000579 23 6 -0.000000279 -0.000001389 -0.000000667 24 6 -0.000000518 -0.000001204 -0.000000600 25 6 -0.000000375 -0.000000806 -0.000000560 26 6 0.000000008 0.000000570 0.000000215 27 6 -0.000000177 0.000000383 0.000000070 28 6 -0.000000198 0.000000577 0.000000131 29 6 -0.000000038 0.000000967 0.000000330 30 6 0.000000130 0.000001129 0.000000562 31 6 0.000000200 0.000000911 0.000000469 32 1 0.000000991 -0.000001130 0.000000189 33 1 0.000000936 0.000000200 0.000000654 34 1 -0.000000158 -0.000000128 -0.000000173 35 1 -0.000000012 0.000000934 0.000000366 36 1 -0.000000035 0.000000254 0.000000077 37 1 0.000000060 -0.000000470 -0.000000155 38 1 -0.000000058 -0.000001197 -0.000000540 39 1 -0.000000684 -0.000001367 -0.000000953 40 1 -0.000000542 -0.000000636 -0.000000605 41 1 -0.000000290 0.000000095 -0.000000154 42 1 -0.000000056 0.000001101 0.000000393 43 1 0.000000271 0.000001420 0.000000731 44 1 0.000000644 0.000000463 0.000000585 45 1 0.000000511 0.000000047 0.000000345 46 1 -0.000000762 0.000000553 -0.000000266 47 1 -0.000000755 0.000001047 -0.000000071 48 1 -0.000000641 0.000001010 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002172 RMS 0.000000619 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 0.000000052 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= -3.18D-11 DEPred=-2.97D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00297 0.00368 0.00397 0.00679 Eigenvalues --- 0.00875 0.01004 0.01461 0.01468 0.01639 Eigenvalues --- 0.01819 0.01902 0.02046 0.02118 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02221 0.02230 Eigenvalues --- 0.02237 0.02240 0.02258 0.02263 0.02266 Eigenvalues --- 0.02281 0.02298 0.02302 0.02326 0.02357 Eigenvalues --- 0.02502 0.02518 0.02550 0.03200 0.04385 Eigenvalues --- 0.04629 0.04915 0.05157 0.05420 0.05521 Eigenvalues --- 0.05612 0.05999 0.06529 0.06741 0.07036 Eigenvalues --- 0.07483 0.08381 0.08559 0.09531 0.12660 Eigenvalues --- 0.15045 0.15779 0.15852 0.15986 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16026 0.16117 0.16253 0.17158 0.17271 Eigenvalues --- 0.18700 0.19379 0.21173 0.22032 0.22238 Eigenvalues --- 0.22986 0.23131 0.23315 0.23401 0.23735 Eigenvalues --- 0.24184 0.24560 0.24813 0.24936 0.24989 Eigenvalues --- 0.25023 0.25304 0.25693 0.25911 0.26390 Eigenvalues --- 0.27500 0.29224 0.29590 0.30153 0.30521 Eigenvalues --- 0.31721 0.33020 0.34001 0.34538 0.34661 Eigenvalues --- 0.34710 0.34864 0.34942 0.35079 0.35488 Eigenvalues --- 0.35534 0.35570 0.35593 0.35610 0.35688 Eigenvalues --- 0.35808 0.35933 0.36032 0.36263 0.36372 Eigenvalues --- 0.38729 0.40499 0.40731 0.42463 0.42774 Eigenvalues --- 0.43298 0.43618 0.46067 0.46110 0.46904 Eigenvalues --- 0.47015 0.47233 0.47283 0.47514 0.47723 Eigenvalues --- 0.48288 0.48624 0.49858 0.51742 0.52203 Eigenvalues --- 0.52673 0.53299 0.54003 0.56005 0.60084 Eigenvalues --- 0.65019 0.66902 1.30825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.44021157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26992478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 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0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.549716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926485 6.673695 2 9 0 -1.989206 10.819224 2.821665 3 9 0 2.367842 9.375984 -0.054666 4 8 0 1.084464 8.418404 4.470097 5 7 0 1.125800 11.197576 5.089228 6 7 0 2.143303 10.918582 5.935457 7 7 0 2.701991 12.623236 4.566730 8 7 0 -0.492365 7.381505 6.489984 9 7 0 3.769337 4.254616 11.990018 10 6 0 3.060261 11.796759 5.583480 11 6 0 1.480082 12.213177 4.284118 12 6 0 -0.101838 10.427968 5.115942 13 6 0 -0.055077 9.191362 4.179760 14 6 0 -1.351202 8.339287 4.373913 15 6 0 -1.368984 7.117959 3.444003 16 6 0 -1.478375 7.879595 5.803378 17 6 0 -2.193847 7.228704 8.034195 18 6 0 -0.874542 7.012728 7.765499 19 6 0 2.985402 4.722426 11.278552 20 6 0 0.121011 6.429782 8.682256 21 6 0 -0.114434 6.371375 10.060180 22 6 0 0.818253 5.810046 10.914139 23 6 0 2.013887 5.301781 10.397203 24 6 0 2.264372 5.361742 9.023713 25 6 0 1.322433 5.922249 8.177940 26 6 0 0.069886 9.649342 2.730044 27 6 0 1.179067 9.294874 1.966319 28 6 0 1.283560 9.734270 0.658475 29 6 0 0.320789 10.524748 0.057933 30 6 0 -0.791024 10.885619 0.808379 31 6 0 -0.892840 10.445710 2.114706 32 1 0 4.018836 11.848170 6.080656 33 1 0 0.824962 12.618472 3.526648 34 1 0 0.912620 7.973335 5.323023 35 1 0 -2.207693 8.974816 4.140706 36 1 0 -2.744107 7.002931 8.934814 37 1 0 -1.027490 6.782199 10.475311 38 1 0 0.628943 5.770876 11.980395 39 1 0 3.191609 4.967489 8.624533 40 1 0 1.511161 5.963372 7.112483 41 1 0 1.954062 8.677420 2.399062 42 1 0 0.441176 10.847242 -0.969017 43 1 0 -1.579476 11.502573 0.394498 44 1 0 -0.929787 11.081042 4.841441 45 1 0 -0.239988 10.104710 6.146936 46 1 0 -0.486879 6.499183 3.616919 47 1 0 -2.259987 6.514153 3.627465 48 1 0 -1.377266 7.427910 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917714 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647790 4.234231 4.799739 0.000000 5 N 5.481995 3.871467 5.596473 2.847601 0.000000 6 N 5.977126 5.175249 6.189636 3.085339 1.352499 7 N 7.665624 5.320436 5.658057 4.506256 2.188582 8 N 2.551362 5.245475 7.415603 2.764325 4.375268 9 N 9.342019 12.661500 13.163092 9.005270 10.139718 10 C 7.254581 5.837835 6.174810 4.068990 2.084573 11 C 6.630299 4.014702 5.259547 3.819870 1.343564 12 C 4.117849 2.996489 5.825906 2.421318 1.449174 13 C 4.045179 2.869706 4.882108 1.407236 2.499299 14 C 2.847118 2.994429 5.875231 2.438848 3.849290 15 C 3.697805 3.804121 5.594929 2.960309 5.057073 16 C 1.734565 4.218173 7.165839 2.938724 4.277936 17 C 1.718387 6.332786 9.531499 4.986532 5.953556 18 C 2.540037 6.338248 8.789369 4.083296 5.355068 19 C 8.187406 11.551476 12.266979 7.976771 9.148410 20 C 3.984808 7.620153 9.490108 4.756589 6.054032 21 C 4.699683 8.700243 10.839718 6.072620 7.038520 22 C 6.072289 9.922794 11.637518 6.957017 7.940381 23 C 6.758192 10.190962 11.223456 6.760751 7.982712 24 C 6.291551 9.292063 9.926823 5.609883 7.129760 25 C 4.977346 7.977279 8.988713 4.476105 6.116198 26 C 5.273577 2.369995 3.620764 2.360585 3.012927 27 C 6.427566 3.618454 2.346091 2.654440 3.657277 28 C 7.590282 4.070320 1.346331 4.037276 4.668803 29 C 7.835924 3.614001 2.350056 4.948442 5.139521 30 C 6.923983 2.343793 3.605867 4.797164 4.700766 31 C 5.610618 1.356952 4.059869 3.683418 3.672600 32 H 8.042879 6.912041 6.817599 4.792466 3.126637 33 H 6.810407 3.413771 5.071491 4.312541 2.133332 34 H 4.118728 4.772470 5.744966 0.977292 3.239727 35 H 2.847543 2.278036 6.220739 3.355054 4.117346 36 H 2.453639 7.246003 10.610097 6.049398 6.881843 37 H 4.423393 8.706364 11.363820 6.572680 7.289863 38 H 6.768914 10.780670 12.683188 7.976307 8.785449 39 H 7.115214 9.734316 9.769437 5.797259 7.455194 40 H 4.919297 7.364984 7.984225 3.632005 5.624852 41 H 6.569798 4.507246 2.584567 2.261078 3.778121 42 H 8.867529 4.502978 2.590885 5.991414 6.106864 43 H 7.360215 2.554600 4.506157 5.763608 5.426973 44 H 4.183757 2.295738 6.144383 3.359278 2.073745 45 H 3.538248 3.824621 6.766955 2.722056 2.044133 46 H 4.193694 4.642430 5.468633 2.623059 5.181054 47 H 3.433633 4.388197 6.570005 3.939740 5.961104 48 H 4.592908 3.472057 4.882129 3.366868 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445803 6.432617 0.000000 9 N 9.149325 11.237359 7.628232 0.000000 10 C 1.317533 1.358382 5.739109 9.921212 0.000000 11 C 2.200627 1.319500 5.665814 11.311953 2.087753 12 C 2.439871 3.603095 3.364735 10.017445 3.477219 13 C 3.301308 4.419155 2.967143 9.999887 4.296958 14 C 4.615491 5.900659 2.476430 10.045373 5.733949 15 C 5.743539 6.938403 3.180553 10.374751 6.788722 16 C 4.729635 6.442584 1.300667 8.885576 5.999312 17 C 6.068836 8.068055 2.302819 7.749406 7.380974 18 C 5.264233 7.382515 1.381664 6.857067 6.567408 19 C 8.224971 10.370712 6.488139 1.157405 9.082160 20 C 5.637721 7.871333 2.467400 5.383579 6.859012 21 C 6.541240 8.786126 3.729544 4.825828 7.717145 22 C 7.255355 9.500402 4.874460 3.505107 8.323657 23 C 7.174426 9.384648 5.086543 2.591374 8.151784 24 C 6.358495 8.531443 4.254272 3.505654 7.340170 25 C 5.537680 7.736100 2.876128 4.827037 6.652904 26 C 4.023021 4.375550 4.426777 11.337378 4.657879 27 C 4.395479 4.489926 5.188276 11.514697 4.783531 28 C 5.476157 5.062858 6.534210 12.830026 5.627273 29 C 6.166195 5.513895 7.205031 13.913364 6.297173 30 C 5.907478 5.417165 6.681964 13.776652 6.201948 31 C 4.903051 4.865887 5.356565 12.553379 5.429984 32 H 2.098294 2.150995 6.361571 9.625221 1.081061 33 H 3.229553 2.145934 6.159751 12.257735 3.146797 34 H 3.250252 5.039386 1.919907 8.150983 4.393037 35 H 5.092203 6.131677 3.316639 10.936950 6.147870 36 H 6.943720 8.962588 3.345273 7.701459 8.240323 37 H 6.911865 9.107034 4.065509 5.629615 8.110828 38 H 8.082910 10.306056 5.830615 3.487293 9.118284 39 H 6.614045 8.678477 4.894429 3.488331 7.476910 40 H 5.132164 7.228605 2.532336 5.639996 6.226233 41 H 4.191027 4.563732 4.939639 10.716476 4.592871 42 H 7.111547 6.237784 8.277652 14.915629 7.120141 43 H 6.700922 6.082299 7.437739 14.683282 6.967010 44 H 3.266061 3.955204 4.073771 10.944589 4.121087 45 H 2.527289 4.182734 2.756305 9.189118 3.751287 46 H 5.641327 6.969581 3.005499 9.657239 6.671872 47 H 6.641897 7.926181 3.474305 10.554172 7.748352 48 H 6.090529 6.952425 4.187070 11.338821 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391013 1.551715 0.000000 14 C 4.799089 2.544426 1.563224 0.000000 15 C 5.897814 3.918826 2.562556 1.535152 0.000000 16 C 5.462651 2.976849 2.526390 1.506938 2.481674 17 C 7.239185 4.809157 4.825249 3.916773 4.665032 18 C 6.686474 4.391024 4.274985 3.672849 4.350962 19 C 10.358544 8.947738 8.922373 8.919745 9.277899 20 C 7.391776 5.362252 5.284865 4.937149 5.489350 21 C 8.368514 6.395436 6.521901 6.142957 6.775329 22 C 9.240957 7.469328 7.586031 7.340175 7.892881 23 C 9.242410 7.658055 7.620109 7.538588 7.942878 24 C 8.367857 6.821750 6.596190 6.599909 6.886127 25 C 7.400167 5.630798 5.345098 5.240326 5.575267 26 C 3.313162 2.515603 1.525463 2.537329 2.997997 27 C 3.738890 3.583957 2.536365 3.621038 3.662659 28 C 4.396463 4.719063 3.806066 4.763656 4.651906 29 C 4.696318 5.076558 4.348408 5.118542 5.091858 30 C 4.359025 4.386288 3.844260 4.417084 4.634200 31 C 3.668930 3.103775 2.557281 3.122680 3.614924 32 H 3.131461 4.464034 5.221953 6.637962 7.639073 33 H 1.080374 2.860615 3.598069 4.874932 5.922488 34 H 4.401999 2.664063 1.930564 2.481859 3.077028 35 H 4.909912 2.738131 2.163833 1.091722 2.153310 36 H 8.162071 5.770290 5.884781 4.952560 5.661554 37 H 8.608967 6.547618 6.810552 6.305266 7.047599 38 H 10.072753 8.327260 8.545028 8.268995 8.869968 39 H 8.617918 7.278313 6.938161 7.076293 7.229205 40 H 6.860079 5.149812 4.633993 4.619293 4.804795 41 H 4.034807 3.830480 2.733433 3.865118 3.816602 42 H 5.526350 6.123511 5.431217 6.168416 6.054666 43 H 4.999500 5.062630 4.689744 5.088637 5.344963 44 H 2.720258 1.089659 2.184910 2.813075 4.225134 45 H 3.297630 1.089279 2.176735 2.737723 4.183438 46 H 6.079787 4.222639 2.784075 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171218 1.091845 48 H 5.884011 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605444 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027142 2.500932 3.716509 1.399115 22 C 5.973057 4.402206 3.771729 2.451988 2.418992 23 C 6.320146 5.196332 4.265704 1.433969 2.792206 24 C 5.542409 4.933600 3.763196 2.452122 2.418946 25 C 4.161042 3.753892 2.487157 3.717369 1.398334 26 C 3.869690 6.254438 5.761900 10.288426 6.767348 27 C 4.877298 7.243254 6.561706 10.530327 7.377807 28 C 6.126837 8.530619 7.910372 11.865954 8.755125 29 C 6.576015 8.989330 8.553928 12.910050 9.549220 30 C 5.870149 8.219085 7.962900 12.722847 9.093087 31 C 4.531457 6.861639 6.611896 11.479234 7.764553 32 H 6.785705 7.984561 7.082750 8.880447 7.163818 33 H 5.739844 7.647273 7.230528 11.274176 8.085525 34 H 2.440571 4.189876 3.175280 7.094586 3.780694 35 H 2.120352 4.267125 4.331998 9.797953 5.703134 36 H 3.489485 1.079294 2.205145 6.597051 2.932778 37 H 4.820221 2.742044 2.723898 4.581611 2.158310 38 H 6.858791 5.066152 4.644137 2.672963 3.401452 39 H 6.184498 5.870666 4.631903 2.673274 3.401500 40 H 3.784573 4.022151 2.686849 4.590148 2.148079 41 H 4.899746 7.145533 6.290536 9.775017 6.920294 42 H 7.639172 10.054600 9.629454 13.928008 10.619017 43 H 6.510928 8.775442 8.659521 13.611433 9.864674 44 H 3.387556 5.160624 5.010424 9.858859 6.122929 45 H 2.569586 3.956099 3.547218 8.105898 4.479203 46 H 2.769333 4.791478 4.198181 8.597338 5.102155 47 H 2.685134 4.464776 4.392193 9.447937 5.588128 48 H 3.436935 5.698768 5.407199 10.257733 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031808 9.070814 9.025838 7.925248 6.718606 27 C 8.702332 9.609251 9.365977 8.151946 7.069610 28 C 10.082435 10.990664 10.724885 9.489900 8.430620 29 C 10.839045 11.846228 11.706685 10.527078 9.387268 30 C 10.316589 11.422679 11.445188 10.360520 9.133026 31 C 8.963074 10.091940 10.173929 9.140520 7.882381 32 H 7.931949 8.370498 8.093677 7.335767 6.840009 33 H 9.088219 10.046379 10.107029 9.216820 8.168316 34 H 5.105073 5.995774 5.839289 4.726813 3.539131 35 H 6.797045 8.065452 8.393848 7.543038 6.170835 36 H 2.929248 4.246306 5.260324 5.271268 4.275217 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082824 41 H 8.263731 9.056403 8.681519 7.414581 6.433144 42 H 11.915758 12.912201 12.744274 11.544238 10.425881 43 H 11.040877 12.199050 12.305129 11.267135 10.007150 44 H 7.076794 8.229017 8.539999 7.772031 6.543536 45 H 5.409901 6.503095 6.798003 6.086330 4.905008 46 H 6.455282 7.444979 7.325289 6.172243 4.940584 47 H 6.782596 7.941470 8.097234 7.135641 5.821589 48 H 7.837334 8.942406 8.944917 7.837980 6.554841 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626335 5.613499 6.430424 7.190284 7.201261 33 H 3.165509 3.688675 4.093330 4.082874 3.605991 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762665 4.037392 4.989142 5.046241 4.094206 36 H 7.308982 8.318907 9.601046 10.029746 9.215679 37 H 8.331501 9.142504 10.508375 11.151068 10.504454 38 H 10.046095 10.630282 12.013445 12.838978 12.368946 39 H 8.149227 8.191971 9.477390 10.607138 10.581960 40 H 5.905034 6.139397 7.478348 8.484682 8.322878 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739910 3.987981 4.920356 4.975475 4.040177 45 H 3.461001 4.488553 5.708031 6.129181 5.423435 46 H 3.319644 3.649074 4.727856 5.433588 5.217395 47 H 4.007878 4.724289 5.633895 5.957083 5.405073 48 H 2.671971 3.194766 3.927388 4.236574 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466855 0.000000 33 H 3.108909 4.161389 0.000000 34 H 4.434594 5.023637 4.981159 0.000000 35 H 2.827904 7.126656 4.780198 3.483847 0.000000 36 H 7.860903 8.795451 8.574428 5.230523 5.211482 37 H 9.129029 8.393001 9.261618 5.632841 6.806444 38 H 11.022781 9.123146 10.880893 7.017969 8.931543 39 H 9.437768 7.382370 9.493523 5.012870 8.081821 40 H 7.130804 6.479503 7.590747 2.756877 5.632950 41 H 3.363415 5.279306 4.251847 3.182748 4.521279 42 H 3.383811 7.968651 4.847221 6.933352 6.052417 43 H 2.132497 7.987047 4.103280 6.554115 4.562706 44 H 2.800017 5.158780 2.677968 3.644754 2.561301 45 H 4.098948 4.602350 3.784049 2.559315 3.028776 46 H 4.242231 7.415061 6.258975 2.653774 3.060115 47 H 4.428846 8.596133 6.840305 3.881954 2.514162 48 H 3.069512 7.887990 5.750316 3.754767 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.708608 2.455976 0.000000 39 H 6.282676 4.951702 4.298197 0.000000 40 H 4.744352 4.292300 4.950952 2.470219 0.000000 41 H 8.221481 8.815175 10.099795 7.351979 5.456973 42 H 11.091016 12.233324 13.910141 11.583289 9.503037 43 H 9.723175 11.144928 13.113446 11.541405 9.239378 44 H 6.056274 7.087319 9.032838 8.286931 6.107898 45 H 4.864557 5.513082 7.318906 6.656228 4.598857 46 H 5.799038 6.885485 8.468956 6.399497 4.061801 47 H 5.351750 6.963038 8.869600 7.555312 5.164326 48 H 6.691937 8.110871 9.929635 8.105619 5.719839 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974582 4.513877 0.000000 45 H 4.571385 7.186942 6.069497 1.770132 0.000000 46 H 3.490857 6.387308 6.050758 4.763303 4.411549 47 H 4.893557 6.870195 5.983269 4.909139 4.829102 48 H 3.557952 5.131638 4.544975 4.417830 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724514 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517630972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000005 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2072 699. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000306 0.000000741 0.000000334 2 9 0.000000452 0.000001118 0.000000604 3 9 -0.000000184 0.000000330 -0.000000200 4 8 0.000000007 -0.000000166 -0.000000096 5 7 0.000000640 0.000000163 0.000000209 6 7 0.000000743 -0.000000488 0.000000466 7 7 0.000001039 -0.000000235 0.000000630 8 7 -0.000000431 0.000000291 -0.000000225 9 7 -0.000000538 -0.000002047 -0.000001188 10 6 0.000001061 -0.000001114 0.000000001 11 6 0.000000742 -0.000000467 0.000000605 12 6 0.000000582 -0.000000058 0.000000299 13 6 -0.000000256 0.000000557 0.000000110 14 6 -0.000000174 0.000000674 0.000000147 15 6 -0.000000647 0.000000905 -0.000000002 16 6 0.000000503 0.000000215 0.000000268 17 6 -0.000000151 0.000000204 -0.000000062 18 6 -0.000000101 -0.000000033 -0.000000161 19 6 -0.000000311 -0.000001858 -0.000000857 20 6 -0.000000255 -0.000000507 -0.000000330 21 6 -0.000000131 -0.000000678 -0.000000357 22 6 -0.000000145 -0.000001144 -0.000000567 23 6 -0.000000391 -0.000001309 -0.000000729 24 6 -0.000000495 -0.000001106 -0.000000779 25 6 -0.000000398 -0.000000762 -0.000000597 26 6 0.000000027 0.000000531 0.000000291 27 6 -0.000000003 0.000000339 -0.000000084 28 6 -0.000000545 0.000000677 0.000000407 29 6 0.000000062 0.000000935 0.000000259 30 6 0.000000255 0.000001119 0.000000474 31 6 -0.000000002 0.000000996 0.000000588 32 1 0.000001023 -0.000001127 0.000000163 33 1 0.000000943 0.000000272 0.000000700 34 1 -0.000000164 -0.000000201 -0.000000127 35 1 -0.000000044 0.000000968 0.000000369 36 1 -0.000000043 0.000000231 0.000000085 37 1 0.000000039 -0.000000545 -0.000000149 38 1 -0.000000086 -0.000001256 -0.000000503 39 1 -0.000000627 -0.000001315 -0.000000945 40 1 -0.000000515 -0.000000573 -0.000000576 41 1 -0.000000310 0.000000082 -0.000000185 42 1 -0.000000084 0.000001099 0.000000430 43 1 0.000000263 0.000001435 0.000000748 44 1 0.000000622 0.000000482 0.000000522 45 1 0.000000499 0.000000068 0.000000372 46 1 -0.000000754 0.000000535 -0.000000264 47 1 -0.000000768 0.000001027 -0.000000071 48 1 -0.000000643 0.000000995 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000088 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= 6.05D-11 DEPred=-1.55D-11 R=-3.90D+00 Trust test=-3.90D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00249 0.00308 0.00377 0.00746 Eigenvalues --- 0.00876 0.01011 0.01429 0.01505 0.01645 Eigenvalues --- 0.01819 0.01900 0.02034 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02230 Eigenvalues --- 0.02236 0.02241 0.02261 0.02265 0.02267 Eigenvalues --- 0.02283 0.02297 0.02300 0.02332 0.02355 Eigenvalues --- 0.02501 0.02516 0.02548 0.03203 0.04381 Eigenvalues --- 0.04641 0.04957 0.05174 0.05429 0.05525 Eigenvalues --- 0.05611 0.05990 0.06702 0.06745 0.07183 Eigenvalues --- 0.07438 0.08415 0.08550 0.09521 0.12640 Eigenvalues --- 0.15207 0.15811 0.15857 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16017 Eigenvalues --- 0.16026 0.16116 0.16269 0.17222 0.17381 Eigenvalues --- 0.18695 0.19408 0.21116 0.22033 0.22294 Eigenvalues --- 0.22839 0.23014 0.23323 0.23387 0.23713 Eigenvalues --- 0.24185 0.24521 0.24796 0.24969 0.24995 Eigenvalues --- 0.25066 0.25460 0.25715 0.25923 0.26471 Eigenvalues --- 0.27598 0.29321 0.29599 0.30161 0.30485 Eigenvalues --- 0.31787 0.33020 0.34001 0.34543 0.34669 Eigenvalues --- 0.34712 0.34865 0.34948 0.35077 0.35488 Eigenvalues --- 0.35535 0.35570 0.35594 0.35612 0.35686 Eigenvalues --- 0.35807 0.35932 0.36037 0.36264 0.36379 Eigenvalues --- 0.38791 0.40516 0.40617 0.42445 0.42777 Eigenvalues --- 0.43347 0.43707 0.46100 0.46163 0.46909 Eigenvalues --- 0.47034 0.47225 0.47282 0.47503 0.47735 Eigenvalues --- 0.48328 0.48624 0.49868 0.51754 0.52219 Eigenvalues --- 0.52690 0.53241 0.53997 0.56055 0.60099 Eigenvalues --- 0.65337 0.66927 1.30822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.86584374D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35253 0.64747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96043 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 0.00000 2.09438 A59 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 -0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 -0.00000 0.00000 2.08384 A65 2.09197 0.00000 -0.00000 0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 -0.00000 0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 -0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.244953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926468 6.673689 2 9 0 -1.989200 10.819233 2.821671 3 9 0 2.367836 9.375977 -0.054670 4 8 0 1.084462 8.418396 4.470093 5 7 0 1.125808 11.197570 5.089227 6 7 0 2.143318 10.918568 5.935445 7 7 0 2.701998 12.623230 4.566725 8 7 0 -0.492366 7.381509 6.489986 9 7 0 3.769341 4.254637 11.990028 10 6 0 3.060276 11.796743 5.583464 11 6 0 1.480085 12.213176 4.284121 12 6 0 -0.101832 10.427964 5.115945 13 6 0 -0.055076 9.191360 4.179760 14 6 0 -1.351205 8.339290 4.373914 15 6 0 -1.368994 7.117964 3.444001 16 6 0 -1.478376 7.879594 5.803378 17 6 0 -2.193853 7.228688 8.034189 18 6 0 -0.874545 7.012723 7.765498 19 6 0 2.985404 4.722443 11.278559 20 6 0 0.121009 6.429782 8.682257 21 6 0 -0.114447 6.371356 10.060179 22 6 0 0.818241 5.810032 10.914140 23 6 0 2.013888 5.301792 10.397209 24 6 0 2.264384 5.361772 9.023722 25 6 0 1.322443 5.922274 8.177946 26 6 0 0.069886 9.649342 2.730045 27 6 0 1.179064 9.294870 1.966317 28 6 0 1.283556 9.734268 0.658474 29 6 0 0.320788 10.524751 0.057934 30 6 0 -0.791022 10.885626 0.808383 31 6 0 -0.892838 10.445716 2.114710 32 1 0 4.018856 11.848148 6.080630 33 1 0 0.824958 12.618479 3.526661 34 1 0 0.912619 7.973330 5.323021 35 1 0 -2.207693 8.974822 4.140711 36 1 0 -2.744115 7.002907 8.934805 37 1 0 -1.027513 6.782161 10.475307 38 1 0 0.628922 5.770848 11.980393 39 1 0 3.191630 4.967538 8.624545 40 1 0 1.511180 5.963410 7.112492 41 1 0 1.954056 8.677411 2.399057 42 1 0 0.441174 10.847246 -0.969016 43 1 0 -1.579472 11.502585 0.394505 44 1 0 -0.929780 11.081041 4.841446 45 1 0 -0.239978 10.104704 6.146938 46 1 0 -0.486892 6.499184 3.616913 47 1 0 -2.259999 6.514161 3.627464 48 1 0 -1.377278 7.427918 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917722 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647794 4.234231 4.799738 0.000000 5 N 5.482010 3.871463 5.596473 2.847604 0.000000 6 N 5.977146 5.175245 6.189626 3.085335 1.352499 7 N 7.665639 5.320428 5.658056 4.506261 2.188582 8 N 2.551362 5.245473 7.415603 2.764324 4.375264 9 N 9.342020 12.661496 13.163095 9.005270 10.139706 10 C 7.254600 5.837828 6.174798 4.068988 2.084573 11 C 6.630312 4.014695 5.259554 3.819877 1.343563 12 C 4.117862 2.996488 5.825906 2.421318 1.449174 13 C 4.045185 2.869706 4.882108 1.407236 2.499299 14 C 2.847117 2.994430 5.875230 2.438848 3.849290 15 C 3.697795 3.804122 5.594928 2.960309 5.057073 16 C 1.734565 4.218175 7.165838 2.938724 4.277938 17 C 1.718387 6.332791 9.531500 4.986535 5.953568 18 C 2.540037 6.338249 8.789370 4.083298 5.355071 19 C 8.187406 11.551472 12.266982 7.976770 9.148399 20 C 3.984808 7.620152 9.490110 4.756590 6.054030 21 C 4.699683 8.700247 10.839725 6.072628 7.038532 22 C 6.072289 9.922795 11.637525 6.957023 7.940388 23 C 6.758192 10.190959 11.223459 6.760751 7.982704 24 C 6.291552 9.292055 9.926819 5.609875 7.129737 25 C 4.977347 7.977272 8.988708 4.476096 6.116175 26 C 5.273581 2.369995 3.620765 2.360585 3.012926 27 C 6.427568 3.618454 2.346091 2.654439 3.657277 28 C 7.590283 4.070320 1.346332 4.037276 4.668802 29 C 7.835927 3.614001 2.350057 4.948442 5.139519 30 C 6.923988 2.343793 3.605867 4.797164 4.700763 31 C 5.610623 1.356952 4.059869 3.683418 3.672597 32 H 8.042900 6.912034 6.817581 4.792463 3.126637 33 H 6.810416 3.413764 5.071510 4.312552 2.133332 34 H 4.118732 4.772470 5.744966 0.977292 3.239727 35 H 2.847544 2.278038 6.220740 3.355054 4.117344 36 H 2.453639 7.246009 10.610097 6.049402 6.881858 37 H 4.423392 8.706373 11.363832 6.572693 7.289889 38 H 6.768913 10.780675 12.683198 7.976317 8.785464 39 H 7.115215 9.734304 9.769429 5.797245 7.455159 40 H 4.919299 7.364972 7.984214 3.631985 5.624815 41 H 6.569798 4.507247 2.584567 2.261077 3.778123 42 H 8.867531 4.502978 2.590885 5.991413 6.106862 43 H 7.360220 2.554600 4.506157 5.763608 5.426969 44 H 4.183769 2.295736 6.144385 3.359278 2.073745 45 H 3.538265 3.824621 6.766955 2.722056 2.044133 46 H 4.193684 4.642430 5.468631 2.623059 5.181056 47 H 3.433617 4.388198 6.570004 3.939740 5.961104 48 H 4.592899 3.472057 4.882129 3.366869 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445799 6.432615 0.000000 9 N 9.149311 11.237348 7.628232 0.000000 10 C 1.317533 1.358382 5.739106 9.921200 0.000000 11 C 2.200627 1.319500 5.665810 11.311942 2.087752 12 C 2.439871 3.603095 3.364728 10.017433 3.477219 13 C 3.301305 4.419155 2.967141 9.999884 4.296955 14 C 4.615489 5.900658 2.476431 10.045375 5.733947 15 C 5.743537 6.938403 3.180559 10.374762 6.788719 16 C 4.729638 6.442587 1.300667 8.885576 5.999315 17 C 6.068854 8.068070 2.302819 7.749407 7.380993 18 C 5.264239 7.382520 1.381664 6.857067 6.567415 19 C 8.224959 10.370703 6.488139 1.157405 9.082150 20 C 5.637722 7.871334 2.467400 5.383580 6.859014 21 C 6.541259 8.786144 3.729545 4.825828 7.717167 22 C 7.255368 9.500415 4.874461 3.505107 8.323673 23 C 7.174417 9.384642 5.086543 2.591374 8.151777 24 C 6.358466 8.531419 4.254271 3.505654 7.340142 25 C 5.537653 7.736078 2.876127 4.827037 6.652879 26 C 4.023014 4.375547 4.426777 11.337376 4.657871 27 C 4.395470 4.489926 5.188276 11.514697 4.783522 28 C 5.476146 5.062856 6.534210 12.830027 5.627261 29 C 6.166185 5.513889 7.205032 13.913364 6.297161 30 C 5.907469 5.417156 6.681964 13.776650 6.201937 31 C 4.903044 4.865880 5.356564 12.553376 5.429975 32 H 2.098294 2.150995 6.361568 9.625208 1.081061 33 H 3.229553 2.145934 6.159748 12.257725 3.146797 34 H 3.250247 5.039388 1.919907 8.150982 4.393034 35 H 5.092202 6.131675 3.316638 10.936949 6.147867 36 H 6.943743 8.962606 3.345273 7.701459 8.240346 37 H 6.911901 9.107067 4.065511 5.629615 8.110868 38 H 8.082934 10.306079 5.830616 3.487294 9.118311 39 H 6.613998 8.678437 4.894428 3.488331 7.476862 40 H 5.132117 7.228567 2.532334 5.639996 6.226186 41 H 4.191019 4.563736 4.939640 10.716478 4.592864 42 H 7.111537 6.237777 8.277653 14.915629 7.120128 43 H 6.700914 6.082289 7.437738 14.683279 6.966999 44 H 3.266062 3.955203 4.073763 10.944576 4.121088 45 H 2.527292 4.182735 2.756297 9.189103 3.751290 46 H 5.641325 6.969584 3.005507 9.657254 6.671870 47 H 6.641895 7.926181 3.474313 10.554186 7.748350 48 H 6.090526 6.952424 4.187075 11.338833 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391015 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897816 3.918826 2.562556 1.535152 0.000000 16 C 5.462652 2.976849 2.526391 1.506938 2.481674 17 C 7.239195 4.809166 4.825253 3.916773 4.665027 18 C 6.686477 4.391024 4.274986 3.672850 4.350964 19 C 10.358534 8.947727 8.922370 8.919747 9.277909 20 C 7.391774 5.362248 5.284865 4.937150 5.489355 21 C 8.368526 6.395442 6.521907 6.142959 6.775331 22 C 9.240965 7.469331 7.586035 7.340177 7.892886 23 C 9.242403 7.658046 7.620107 7.538589 7.942888 24 C 8.367836 6.821730 6.596181 6.599910 6.886140 25 C 7.400147 5.630778 5.345089 5.240326 5.575279 26 C 3.313164 2.515603 1.525463 2.537329 2.997997 27 C 3.738896 3.583957 2.536365 3.621038 3.662659 28 C 4.396468 4.719063 3.806066 4.763656 4.651906 29 C 4.696318 5.076558 4.348408 5.118543 5.091858 30 C 4.359021 4.386288 3.844260 4.417085 4.634200 31 C 3.668926 3.103774 2.557281 3.122680 3.614924 32 H 3.131461 4.464035 5.221949 6.637960 7.639069 33 H 1.080374 2.860615 3.598075 4.874934 5.922493 34 H 4.402002 2.664061 1.930564 2.481860 3.077032 35 H 4.909909 2.738130 2.163833 1.091722 2.153310 36 H 8.162085 5.770301 5.884786 4.952560 5.661547 37 H 8.608992 6.547635 6.810564 6.305269 7.047597 38 H 10.072769 8.327268 8.545036 8.268998 8.869970 39 H 8.617884 7.278284 6.938147 7.076293 7.229222 40 H 6.860045 5.149781 4.633976 4.619292 4.804812 41 H 4.034817 3.830481 2.733434 3.865117 3.816602 42 H 5.526350 6.123512 5.431217 6.168416 6.054665 43 H 4.999494 5.062630 4.689744 5.088638 5.344963 44 H 2.720256 1.089659 2.184909 2.813073 4.225131 45 H 3.297629 1.089279 2.176735 2.737723 4.183439 46 H 6.079791 4.222639 2.784075 2.169349 1.091280 47 H 6.848226 4.710744 3.511995 2.171218 1.091845 48 H 5.884013 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027141 2.500932 3.716509 1.399115 22 C 5.973058 4.402205 3.771729 2.451988 2.418992 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933601 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717370 1.398334 26 C 3.869691 6.254441 5.761901 10.288425 6.767349 27 C 4.877298 7.243255 6.561707 10.530328 7.377808 28 C 6.126836 8.530620 7.910373 11.865955 8.755126 29 C 6.576016 8.989332 8.553929 12.910050 9.549221 30 C 5.870150 8.219088 7.962901 12.722846 9.093087 31 C 4.531458 6.861643 6.611897 11.479231 7.764553 32 H 6.785709 7.984582 7.082759 8.880437 7.163822 33 H 5.739846 7.647279 7.230529 11.274167 8.085523 34 H 2.440571 4.189880 3.175282 7.094585 3.780694 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742041 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870668 4.631903 2.673274 3.401500 40 H 3.784572 4.022154 2.686850 4.590148 2.148079 41 H 4.899746 7.145534 6.290537 9.775020 6.920296 42 H 7.639172 10.054602 9.629455 13.928008 10.619018 43 H 6.510929 8.775445 8.659522 13.611431 9.864674 44 H 3.387556 5.160631 5.010423 9.858847 6.122923 45 H 2.569588 3.956111 3.547218 8.105885 4.479197 46 H 2.769332 4.791473 4.198185 8.597353 5.102163 47 H 2.685134 4.464767 4.392194 9.447950 5.588134 48 H 3.436935 5.698764 5.407201 10.257744 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031814 9.070818 9.025837 7.925241 6.718598 27 C 8.702339 9.609257 9.365978 8.151941 7.069604 28 C 10.082442 10.990670 10.724886 9.489895 8.430615 29 C 10.839051 11.846233 11.706686 10.527073 9.387263 30 C 10.316594 11.422683 11.445187 10.360514 9.133020 31 C 8.963078 10.091943 10.173927 9.140513 7.882375 32 H 7.931976 8.370519 8.093671 7.335737 6.839982 33 H 9.088228 10.046385 10.107022 9.216801 8.168299 34 H 5.105080 5.995779 5.839288 4.726805 3.539122 35 H 6.797045 8.065452 8.393847 7.543037 6.170833 36 H 2.929246 4.246304 5.260325 5.271270 4.275219 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263739 9.056410 8.681521 7.414577 6.433139 42 H 11.915764 12.912207 12.744275 11.544233 10.425876 43 H 11.040881 12.199053 12.305127 11.267129 10.007144 44 H 7.076798 8.229017 8.539988 7.772010 6.543517 45 H 5.409907 6.503095 6.797991 6.086306 4.904985 46 H 6.455287 7.444986 7.325303 6.172261 4.940601 47 H 6.782596 7.941473 8.097246 7.135659 5.821607 48 H 7.837337 8.942411 8.944927 7.837993 6.554853 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626325 5.613486 6.430407 7.190268 7.201247 33 H 3.165518 3.688691 4.093346 4.082885 3.605995 34 H 3.200428 3.617309 4.999649 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094208 36 H 7.308986 8.318909 9.601048 10.029748 9.215683 37 H 8.331512 9.142515 10.508386 11.151078 10.504464 38 H 10.046103 10.630292 12.013455 12.838987 12.368953 39 H 8.149215 8.191960 9.477380 10.607128 10.581950 40 H 5.905020 6.139384 7.478337 8.484671 8.322867 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987982 4.920357 4.975477 4.040178 45 H 3.461001 4.488553 5.708031 6.129182 5.423436 46 H 3.319643 3.649073 4.727855 5.433587 5.217394 47 H 4.007878 4.724289 5.633894 5.957083 5.405073 48 H 2.671971 3.194766 3.927388 4.236574 3.850394 31 32 33 34 35 31 C 0.000000 32 H 6.466844 0.000000 33 H 3.108911 4.161388 0.000000 34 H 4.434594 5.023633 4.981165 0.000000 35 H 2.827906 7.126654 4.780195 3.483848 0.000000 36 H 7.860907 8.795479 8.574436 5.230527 5.211481 37 H 9.129039 8.393047 9.261638 5.632854 6.806445 38 H 11.022788 9.123180 10.880904 7.017978 8.931543 39 H 9.437757 7.382316 9.493496 5.012857 8.081818 40 H 7.130791 6.479453 7.590720 2.756856 5.632948 41 H 3.363415 5.279294 4.251866 3.182748 4.521280 42 H 3.383811 7.968634 4.847233 6.933353 6.052419 43 H 2.132497 7.987034 4.103279 6.554115 4.562708 44 H 2.800017 5.158782 2.677963 3.644752 2.561298 45 H 4.098948 4.602354 3.784046 2.559312 3.028776 46 H 4.242230 7.415057 6.258983 2.653779 3.060115 47 H 4.428846 8.596130 6.840308 3.881957 2.514162 48 H 3.069512 7.887984 5.750322 3.754771 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708605 2.455976 0.000000 39 H 6.282679 4.951702 4.298197 0.000000 40 H 4.744356 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815187 10.099806 7.351968 5.456959 42 H 11.091018 12.233334 13.910149 11.583280 9.503027 43 H 9.723179 11.144937 13.113451 11.541395 9.239368 44 H 6.056283 7.087333 9.032843 8.286903 6.107870 45 H 4.864571 5.513100 7.318914 6.656196 4.598822 46 H 5.799032 6.885485 8.468962 6.399518 4.061824 47 H 5.351738 6.963030 8.869600 7.555337 5.164352 48 H 6.691930 8.110870 9.929639 8.105636 5.719855 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974583 4.513877 0.000000 45 H 4.571385 7.186942 6.069497 1.770132 0.000000 46 H 3.490856 6.387307 6.050757 4.763301 4.411549 47 H 4.893556 6.870195 5.983269 4.909136 4.829103 48 H 3.557952 5.131637 4.544975 4.417828 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517915177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2077 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3147 1483. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000022 0.000000729 0.000000265 2 9 0.000000352 0.000001113 0.000000656 3 9 -0.000000341 0.000000396 -0.000000089 4 8 -0.000000129 -0.000000058 -0.000000090 5 7 0.000000676 -0.000000159 0.000000393 6 7 0.000000750 -0.000000576 0.000000257 7 7 0.000001074 -0.000000504 0.000000473 8 7 -0.000000210 0.000000058 -0.000000161 9 7 -0.000000561 -0.000002065 -0.000001205 10 6 0.000000914 -0.000000776 0.000000261 11 6 0.000000892 -0.000000133 0.000000502 12 6 0.000000500 0.000000167 0.000000365 13 6 0.000000035 0.000000336 0.000000164 14 6 -0.000000163 0.000000667 0.000000167 15 6 -0.000000633 0.000000828 -0.000000061 16 6 -0.000000147 0.000000447 0.000000049 17 6 -0.000000047 0.000000262 0.000000018 18 6 -0.000000218 -0.000000104 0.000000013 19 6 -0.000000160 -0.000001918 -0.000000721 20 6 -0.000000223 -0.000000502 -0.000000358 21 6 -0.000000103 -0.000000653 -0.000000363 22 6 -0.000000290 -0.000001020 -0.000000488 23 6 -0.000000440 -0.000001294 -0.000000803 24 6 -0.000000494 -0.000001165 -0.000000938 25 6 -0.000000458 -0.000000759 -0.000000575 26 6 0.000000011 0.000000566 0.000000218 27 6 -0.000000169 0.000000378 0.000000065 28 6 -0.000000210 0.000000586 0.000000127 29 6 -0.000000035 0.000000962 0.000000334 30 6 0.000000140 0.000001128 0.000000557 31 6 0.000000191 0.000000918 0.000000462 32 1 0.000000993 -0.000001132 0.000000187 33 1 0.000000937 0.000000205 0.000000657 34 1 -0.000000161 -0.000000126 -0.000000177 35 1 -0.000000016 0.000000940 0.000000366 36 1 -0.000000031 0.000000255 0.000000072 37 1 0.000000083 -0.000000485 -0.000000153 38 1 -0.000000039 -0.000001216 -0.000000490 39 1 -0.000000629 -0.000001389 -0.000000940 40 1 -0.000000534 -0.000000639 -0.000000571 41 1 -0.000000293 0.000000093 -0.000000153 42 1 -0.000000057 0.000001100 0.000000396 43 1 0.000000271 0.000001421 0.000000733 44 1 0.000000647 0.000000460 0.000000584 45 1 0.000000509 0.000000048 0.000000340 46 1 -0.000000764 0.000000554 -0.000000265 47 1 -0.000000756 0.000001047 -0.000000071 48 1 -0.000000641 0.000001009 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000041 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= -1.91D-11 DEPred=-3.24D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00297 0.00367 0.00392 0.00664 Eigenvalues --- 0.00873 0.01002 0.01461 0.01480 0.01639 Eigenvalues --- 0.01819 0.01902 0.02043 0.02118 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02221 0.02230 Eigenvalues --- 0.02237 0.02240 0.02259 0.02263 0.02266 Eigenvalues --- 0.02281 0.02298 0.02302 0.02326 0.02359 Eigenvalues --- 0.02502 0.02518 0.02552 0.03201 0.04388 Eigenvalues --- 0.04631 0.04909 0.05157 0.05422 0.05521 Eigenvalues --- 0.05614 0.05998 0.06557 0.06741 0.07049 Eigenvalues --- 0.07526 0.08382 0.08559 0.09533 0.12661 Eigenvalues --- 0.15068 0.15797 0.15859 0.15987 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16027 0.16125 0.16267 0.17167 0.17268 Eigenvalues --- 0.18698 0.19391 0.21177 0.22032 0.22252 Eigenvalues --- 0.22992 0.23143 0.23327 0.23460 0.23755 Eigenvalues --- 0.24187 0.24559 0.24808 0.24959 0.24991 Eigenvalues --- 0.25044 0.25410 0.25700 0.25936 0.26420 Eigenvalues --- 0.27493 0.29242 0.29592 0.30161 0.30531 Eigenvalues --- 0.31732 0.33025 0.34003 0.34538 0.34663 Eigenvalues --- 0.34711 0.34856 0.34942 0.35079 0.35486 Eigenvalues --- 0.35534 0.35569 0.35592 0.35611 0.35686 Eigenvalues --- 0.35806 0.35932 0.36032 0.36263 0.36375 Eigenvalues --- 0.38793 0.40485 0.40865 0.42439 0.42778 Eigenvalues --- 0.43313 0.43639 0.46088 0.46135 0.46908 Eigenvalues --- 0.47028 0.47240 0.47280 0.47505 0.47746 Eigenvalues --- 0.48296 0.48624 0.49871 0.51797 0.52229 Eigenvalues --- 0.52692 0.53315 0.54003 0.56065 0.60105 Eigenvalues --- 0.65204 0.66900 1.30821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.15544420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27075016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86275 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.713837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978062 7.926488 6.673696 2 9 0 -1.989206 10.819222 2.821663 3 9 0 2.367845 9.375985 -0.054664 4 8 0 1.084465 8.418405 4.470097 5 7 0 1.125798 11.197577 5.089228 6 7 0 2.143302 10.918584 5.935457 7 7 0 2.701987 12.623240 4.566731 8 7 0 -0.492365 7.381504 6.489984 9 7 0 3.769336 4.254611 11.990017 10 6 0 3.060259 11.796762 5.583479 11 6 0 1.480079 12.213179 4.284119 12 6 0 -0.101840 10.427968 5.115942 13 6 0 -0.055076 9.191362 4.179760 14 6 0 -1.351202 8.339287 4.373912 15 6 0 -1.368982 7.117958 3.444004 16 6 0 -1.478374 7.879595 5.803378 17 6 0 -2.193846 7.228707 8.034196 18 6 0 -0.874542 7.012729 7.765499 19 6 0 2.985401 4.722422 11.278551 20 6 0 0.121011 6.429782 8.682256 21 6 0 -0.114431 6.371379 10.060181 22 6 0 0.818255 5.810049 10.914140 23 6 0 2.013887 5.301778 10.397202 24 6 0 2.264369 5.361735 9.023712 25 6 0 1.322430 5.922244 8.177939 26 6 0 0.069887 9.649342 2.730044 27 6 0 1.179069 9.294874 1.966320 28 6 0 1.283561 9.734271 0.658476 29 6 0 0.320790 10.524748 0.057933 30 6 0 -0.791023 10.885618 0.808378 31 6 0 -0.892840 10.445710 2.114706 32 1 0 4.018834 11.848174 6.080655 33 1 0 0.824957 12.618474 3.526649 34 1 0 0.912620 7.973335 5.323024 35 1 0 -2.207692 8.974814 4.140705 36 1 0 -2.744106 7.002936 8.934815 37 1 0 -1.027485 6.782208 10.475313 38 1 0 0.628947 5.770883 11.980396 39 1 0 3.191603 4.967478 8.624530 40 1 0 1.511156 5.963363 7.112482 41 1 0 1.954063 8.677421 2.399064 42 1 0 0.441177 10.847241 -0.969017 43 1 0 -1.579475 11.502571 0.394497 44 1 0 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6.332785 9.531499 4.986532 5.953553 18 C 2.540037 6.338247 8.789369 4.083296 5.355067 19 C 8.187406 11.551477 12.266979 7.976771 9.148413 20 C 3.984808 7.620154 9.490108 4.756589 6.054033 21 C 4.699683 8.700243 10.839716 6.072619 7.038517 22 C 6.072289 9.922793 11.637516 6.957016 7.940380 23 C 6.758192 10.190963 11.223456 6.760751 7.982715 24 C 6.291551 9.292065 9.926823 5.609885 7.129766 25 C 4.977346 7.977281 8.988714 4.476107 6.116203 26 C 5.273576 2.369995 3.620764 2.360585 3.012927 27 C 6.427566 3.618454 2.346091 2.654440 3.657277 28 C 7.590282 4.070320 1.346331 4.037276 4.668803 29 C 7.835924 3.614001 2.350057 4.948442 5.139521 30 C 6.923983 2.343793 3.605867 4.797164 4.700766 31 C 5.610617 1.356952 4.059869 3.683418 3.672600 32 H 8.042877 6.912041 6.817596 4.792466 3.126637 33 H 6.810403 3.413770 5.071493 4.312542 2.133332 34 H 4.118728 4.772470 5.744966 0.977292 3.239729 35 H 2.847543 2.278036 6.220739 3.355054 4.117345 36 H 2.453639 7.246002 10.610097 6.049398 6.881840 37 H 4.423394 8.706362 11.363818 6.572677 7.289857 38 H 6.768915 10.780669 12.683185 7.976305 8.785446 39 H 7.115214 9.734319 9.769439 5.797262 7.455203 40 H 4.919296 7.364987 7.984228 3.632009 5.624861 41 H 6.569798 4.507247 2.584567 2.261078 3.778121 42 H 8.867529 4.502978 2.590885 5.991414 6.106864 43 H 7.360215 2.554600 4.506157 5.763608 5.426972 44 H 4.183753 2.295738 6.144383 3.359278 2.073745 45 H 3.538244 3.824621 6.766955 2.722056 2.044133 46 H 4.193695 4.642431 5.468634 2.623059 5.181054 47 H 3.433635 4.388197 6.570006 3.939740 5.961104 48 H 4.592910 3.472057 4.882130 3.366868 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445804 6.432619 0.000000 9 N 9.149329 11.237364 7.628232 0.000000 10 C 1.317533 1.358382 5.739110 9.921217 0.000000 11 C 2.200627 1.319500 5.665815 11.311957 2.087752 12 C 2.439871 3.603095 3.364735 10.017447 3.477219 13 C 3.301308 4.419155 2.967143 9.999888 4.296958 14 C 4.615490 5.900659 2.476430 10.045374 5.733949 15 C 5.743539 6.938403 3.180552 10.374749 6.788722 16 C 4.729634 6.442584 1.300667 8.885577 5.999312 17 C 6.068834 8.068053 2.302819 7.749407 7.380972 18 C 5.264233 7.382514 1.381664 6.857067 6.567408 19 C 8.224975 10.370717 6.488139 1.157405 9.082165 20 C 5.637722 7.871335 2.467400 5.383580 6.859014 21 C 6.541237 8.786124 3.729544 4.825829 7.717143 22 C 7.255354 9.500401 4.874459 3.505107 8.323656 23 C 7.174429 9.384651 5.086543 2.591374 8.151787 24 C 6.358502 8.531450 4.254272 3.505655 7.340178 25 C 5.537687 7.736107 2.876129 4.827037 6.652912 26 C 4.023021 4.375550 4.426778 11.337378 4.657878 27 C 4.395478 4.489926 5.188276 11.514697 4.783530 28 C 5.476155 5.062858 6.534210 12.830026 5.627271 29 C 6.166194 5.513894 7.205032 13.913365 6.297172 30 C 5.907477 5.417164 6.681964 13.776653 6.201947 31 C 4.903051 4.865886 5.356565 12.553380 5.429984 32 H 2.098294 2.150995 6.361572 9.625227 1.081061 33 H 3.229553 2.145934 6.159752 12.257739 3.146797 34 H 3.250253 5.039388 1.919907 8.150984 4.393038 35 H 5.092203 6.131677 3.316639 10.936951 6.147869 36 H 6.943718 8.962584 3.345273 7.701459 8.240320 37 H 6.911859 9.107028 4.065508 5.629616 8.110822 38 H 8.082907 10.306052 5.830615 3.487294 9.118280 39 H 6.614055 8.678488 4.894429 3.488331 7.476922 40 H 5.132175 7.228616 2.532336 5.639996 6.226244 41 H 4.191026 4.563733 4.939639 10.716476 4.592871 42 H 7.111546 6.237783 8.277652 14.915629 7.120140 43 H 6.700921 6.082298 7.437739 14.683283 6.967009 44 H 3.266061 3.955204 4.073771 10.944592 4.121087 45 H 2.527289 4.182734 2.756306 9.189121 3.751287 46 H 5.641327 6.969582 3.005498 9.657236 6.671872 47 H 6.641896 7.926181 3.474304 10.554170 7.748352 48 H 6.090529 6.952426 4.187069 11.338819 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391013 1.551714 0.000000 14 C 4.799089 2.544426 1.563224 0.000000 15 C 5.897815 3.918826 2.562556 1.535152 0.000000 16 C 5.462650 2.976848 2.526390 1.506938 2.481674 17 C 7.239182 4.809155 4.825249 3.916773 4.665033 18 C 6.686474 4.391023 4.274985 3.672849 4.350962 19 C 10.358548 8.947740 8.922374 8.919746 9.277897 20 C 7.391776 5.362253 5.284865 4.937149 5.489349 21 C 8.368511 6.395434 6.521900 6.142956 6.775329 22 C 9.240956 7.469327 7.586030 7.340174 7.892881 23 C 9.242413 7.658057 7.620109 7.538587 7.942876 24 C 8.367864 6.821754 6.596191 6.599909 6.886124 25 C 7.400173 5.630801 5.345100 5.240326 5.575265 26 C 3.313163 2.515603 1.525463 2.537329 2.997997 27 C 3.738891 3.583957 2.536365 3.621038 3.662660 28 C 4.396464 4.719063 3.806066 4.763656 4.651907 29 C 4.696318 5.076558 4.348408 5.118543 5.091859 30 C 4.359024 4.386288 3.844260 4.417084 4.634201 31 C 3.668930 3.103775 2.557281 3.122680 3.614924 32 H 3.131461 4.464034 5.221953 6.637962 7.639073 33 H 1.080374 2.860615 3.598070 4.874933 5.922489 34 H 4.402001 2.664064 1.930564 2.481859 3.077027 35 H 4.909911 2.738131 2.163833 1.091722 2.153310 36 H 8.162068 5.770287 5.884780 4.952560 5.661556 37 H 8.608961 6.547613 6.810549 6.305265 7.047599 38 H 10.072749 8.327257 8.545027 8.268995 8.869967 39 H 8.617928 7.278318 6.938164 7.076293 7.229202 40 H 6.860088 5.149819 4.633997 4.619293 4.804791 41 H 4.034808 3.830480 2.733433 3.865118 3.816602 42 H 5.526350 6.123511 5.431217 6.168416 6.054666 43 H 4.999499 5.062630 4.689744 5.088637 5.344963 44 H 2.720258 1.089659 2.184910 2.813075 4.225133 45 H 3.297630 1.089279 2.176735 2.737723 4.183438 46 H 6.079788 4.222639 2.784075 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171218 1.091845 48 H 5.884012 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027142 2.500932 3.716510 1.399115 22 C 5.973057 4.402206 3.771729 2.451989 2.418992 23 C 6.320146 5.196332 4.265704 1.433969 2.792206 24 C 5.542409 4.933600 3.763196 2.452123 2.418946 25 C 4.161042 3.753892 2.487157 3.717370 1.398334 26 C 3.869690 6.254437 5.761899 10.288427 6.767348 27 C 4.877298 7.243253 6.561706 10.530328 7.377807 28 C 6.126837 8.530618 7.910372 11.865954 8.755125 29 C 6.576015 8.989330 8.553928 12.910050 9.549220 30 C 5.870149 8.219084 7.962900 12.722848 9.093087 31 C 4.531457 6.861639 6.611896 11.479235 7.764553 32 H 6.785705 7.984559 7.082751 8.880452 7.163820 33 H 5.739844 7.647270 7.230528 11.274180 8.085526 34 H 2.440570 4.189876 3.175280 7.094586 3.780693 35 H 2.120352 4.267125 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820221 2.742045 2.723898 4.581612 2.158310 38 H 6.858791 5.066152 4.644137 2.672964 3.401452 39 H 6.184498 5.870666 4.631903 2.673274 3.401500 40 H 3.784573 4.022150 2.686849 4.590148 2.148078 41 H 4.899746 7.145533 6.290536 9.775017 6.920294 42 H 7.639172 10.054600 9.629454 13.928008 10.619017 43 H 6.510928 8.775441 8.659521 13.611434 9.864674 44 H 3.387556 5.160621 5.010424 9.858861 6.122929 45 H 2.569585 3.956096 3.547218 8.105901 4.479204 46 H 2.769333 4.791479 4.198181 8.597336 5.102154 47 H 2.685135 4.464778 4.392193 9.447935 5.588127 48 H 3.436935 5.698769 5.407199 10.257732 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031807 9.070813 9.025839 7.925250 6.718607 27 C 8.702330 9.609249 9.365977 8.151947 7.069611 28 C 10.082434 10.990662 10.724885 9.489901 8.430621 29 C 10.839043 11.846227 11.706686 10.527079 9.387269 30 C 10.316587 11.422678 11.445188 10.360522 9.133027 31 C 8.963072 10.091939 10.173930 9.140521 7.882383 32 H 7.931947 8.370497 8.093682 7.335777 6.840017 33 H 9.088217 10.046378 10.107032 9.216825 8.168321 34 H 5.105072 5.995773 5.839289 4.726814 3.539133 35 H 6.797045 8.065452 8.393848 7.543039 6.170835 36 H 2.929249 4.246307 5.260324 5.271268 4.275216 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403526 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082824 41 H 8.263729 9.056401 8.681519 7.414582 6.433146 42 H 11.915757 12.912200 12.744274 11.544239 10.425882 43 H 11.040876 12.199049 12.305129 11.267136 10.007151 44 H 7.076792 8.229016 8.540001 7.772034 6.543540 45 H 5.409899 6.503093 6.798005 6.086334 4.905013 46 H 6.455282 7.444978 7.325287 6.172240 4.940582 47 H 6.782596 7.941470 8.097232 7.135637 5.821586 48 H 7.837333 8.942405 8.944916 7.837977 6.554839 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626334 5.613498 6.430422 7.190283 7.201259 33 H 3.165510 3.688677 4.093332 4.082875 3.605992 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762665 4.037392 4.989142 5.046241 4.094206 36 H 7.308981 8.318907 9.601046 10.029746 9.215679 37 H 8.331498 9.142501 10.508372 11.151065 10.504452 38 H 10.046093 10.630280 12.013443 12.838976 12.368945 39 H 8.149229 8.191973 9.477392 10.607140 10.581962 40 H 5.905037 6.139400 7.478351 8.484685 8.322881 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739910 3.987981 4.920355 4.975475 4.040177 45 H 3.461001 4.488553 5.708031 6.129181 5.423435 46 H 3.319644 3.649075 4.727857 5.433589 5.217396 47 H 4.007878 4.724289 5.633896 5.957084 5.405073 48 H 2.671971 3.194766 3.927389 4.236575 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466854 0.000000 33 H 3.108909 4.161389 0.000000 34 H 4.434594 5.023638 4.981161 0.000000 35 H 2.827904 7.126656 4.780197 3.483847 0.000000 36 H 7.860902 8.795449 8.574424 5.230522 5.211482 37 H 9.129026 8.392995 9.261613 5.632839 6.806443 38 H 11.022780 9.123143 10.880889 7.017967 8.931542 39 H 9.437771 7.382384 9.493532 5.012872 8.081821 40 H 7.130806 6.479515 7.590756 2.756882 5.632951 41 H 3.363415 5.279305 4.251850 3.182748 4.521279 42 H 3.383811 7.968649 4.847223 6.933352 6.052417 43 H 2.132497 7.987046 4.103281 6.554115 4.562706 44 H 2.800017 5.158780 2.677967 3.644754 2.561301 45 H 4.098948 4.602350 3.784048 2.559316 3.028776 46 H 4.242231 7.415061 6.258976 2.653773 3.060115 47 H 4.428846 8.596132 6.840306 3.881953 2.514162 48 H 3.069512 7.887989 5.750318 3.754766 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317032 0.000000 38 H 4.708609 2.455977 0.000000 39 H 6.282676 4.951702 4.298197 0.000000 40 H 4.744351 4.292300 4.950952 2.470219 0.000000 41 H 8.221481 8.815172 10.099793 7.351981 5.456977 42 H 11.091015 12.233321 13.910139 11.583291 9.503039 43 H 9.723175 11.144926 13.113444 11.541408 9.239381 44 H 6.056271 7.087315 9.032836 8.286936 6.107903 45 H 4.864553 5.513077 7.318904 6.656234 4.598863 46 H 5.799040 6.885485 8.468956 6.399492 4.061797 47 H 5.351752 6.963040 8.869601 7.555307 5.164321 48 H 6.691938 8.110871 9.929635 8.105616 5.719836 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974582 4.513877 0.000000 45 H 4.571385 7.186942 6.069497 1.770132 0.000000 46 H 3.490858 6.387309 6.050758 4.763302 4.411548 47 H 4.893557 6.870196 5.983269 4.909139 4.829102 48 H 3.557952 5.131638 4.544976 4.417830 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724514 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517321697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2606 2516. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000298 0.000000740 0.000000318 2 9 0.000000437 0.000001120 0.000000612 3 9 -0.000000215 0.000000340 -0.000000183 4 8 -0.000000010 -0.000000151 -0.000000098 5 7 0.000000641 0.000000131 0.000000240 6 7 0.000000761 -0.000000511 0.000000410 7 7 0.000001052 -0.000000295 0.000000588 8 7 -0.000000420 0.000000267 -0.000000182 9 7 -0.000000500 -0.000002072 -0.000001151 10 6 0.000001038 -0.000001059 0.000000066 11 6 0.000000753 -0.000000406 0.000000602 12 6 0.000000564 -0.000000028 0.000000314 13 6 -0.000000207 0.000000543 0.000000122 14 6 -0.000000174 0.000000672 0.000000141 15 6 -0.000000645 0.000000893 -0.000000012 16 6 0.000000447 0.000000236 0.000000268 17 6 -0.000000148 0.000000202 -0.000000029 18 6 -0.000000083 -0.000000020 -0.000000231 19 6 -0.000000446 -0.000001775 -0.000000982 20 6 -0.000000257 -0.000000510 -0.000000324 21 6 -0.000000106 -0.000000693 -0.000000344 22 6 -0.000000070 -0.000001180 -0.000000581 23 6 -0.000000394 -0.000001306 -0.000000735 24 6 -0.000000501 -0.000001111 -0.000000698 25 6 -0.000000381 -0.000000774 -0.000000570 26 6 0.000000033 0.000000530 0.000000281 27 6 -0.000000029 0.000000342 -0.000000068 28 6 -0.000000495 0.000000657 0.000000369 29 6 0.000000052 0.000000940 0.000000270 30 6 0.000000243 0.000001123 0.000000479 31 6 0.000000021 0.000000982 0.000000575 32 1 0.000001022 -0.000001131 0.000000161 33 1 0.000000943 0.000000267 0.000000695 34 1 -0.000000166 -0.000000193 -0.000000126 35 1 -0.000000047 0.000000965 0.000000368 36 1 -0.000000049 0.000000228 0.000000090 37 1 0.000000031 -0.000000541 -0.000000144 38 1 -0.000000085 -0.000001257 -0.000000515 39 1 -0.000000633 -0.000001312 -0.000000940 40 1 -0.000000512 -0.000000575 -0.000000578 41 1 -0.000000311 0.000000083 -0.000000180 42 1 -0.000000081 0.000001099 0.000000426 43 1 0.000000263 0.000001437 0.000000746 44 1 0.000000628 0.000000477 0.000000532 45 1 0.000000501 0.000000060 0.000000362 46 1 -0.000000758 0.000000539 -0.000000264 47 1 -0.000000767 0.000001030 -0.000000071 48 1 -0.000000643 0.000000995 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000086 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 40 DE= 6.05D-11 DEPred=-8.71D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00252 0.00308 0.00377 0.00741 Eigenvalues --- 0.00874 0.01011 0.01433 0.01511 0.01645 Eigenvalues --- 0.01819 0.01900 0.02033 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02231 Eigenvalues --- 0.02236 0.02241 0.02261 0.02265 0.02268 Eigenvalues --- 0.02283 0.02298 0.02300 0.02332 0.02357 Eigenvalues --- 0.02500 0.02517 0.02549 0.03205 0.04381 Eigenvalues --- 0.04642 0.04958 0.05174 0.05431 0.05525 Eigenvalues --- 0.05612 0.05990 0.06702 0.06745 0.07189 Eigenvalues --- 0.07449 0.08415 0.08550 0.09519 0.12638 Eigenvalues --- 0.15209 0.15821 0.15865 0.15992 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16027 0.16122 0.16283 0.17227 0.17379 Eigenvalues --- 0.18695 0.19416 0.21116 0.22032 0.22301 Eigenvalues --- 0.22882 0.23022 0.23324 0.23399 0.23716 Eigenvalues --- 0.24189 0.24519 0.24792 0.24968 0.24995 Eigenvalues --- 0.25076 0.25489 0.25734 0.25948 0.26471 Eigenvalues --- 0.27587 0.29341 0.29603 0.30170 0.30508 Eigenvalues --- 0.31789 0.33025 0.34002 0.34543 0.34671 Eigenvalues --- 0.34713 0.34858 0.34948 0.35076 0.35488 Eigenvalues --- 0.35535 0.35569 0.35593 0.35614 0.35685 Eigenvalues --- 0.35806 0.35933 0.36037 0.36263 0.36382 Eigenvalues --- 0.38834 0.40537 0.40686 0.42451 0.42779 Eigenvalues --- 0.43347 0.43711 0.46096 0.46180 0.46910 Eigenvalues --- 0.47049 0.47267 0.47281 0.47499 0.47743 Eigenvalues --- 0.48330 0.48624 0.49905 0.51830 0.52250 Eigenvalues --- 0.52710 0.53254 0.53998 0.56102 0.60114 Eigenvalues --- 0.65530 0.66922 1.30861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.84907699D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28836924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 0.00000 0.00000 -0.00000 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0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08961 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 -0.00000 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0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.998298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926406 6.673668 2 9 0 -1.989185 10.819259 2.821688 3 9 0 2.367815 9.375960 -0.054684 4 8 0 1.084455 8.418370 4.470079 5 7 0 1.125835 11.197549 5.089226 6 7 0 2.143364 10.918520 5.935412 7 7 0 2.702018 12.623215 4.566722 8 7 0 -0.492367 7.381521 6.489991 9 7 0 3.769353 4.254705 11.990056 10 6 0 3.060317 11.796700 5.583431 11 6 0 1.480096 12.213174 4.284138 12 6 0 -0.101810 10.427952 5.115951 13 6 0 -0.055075 9.191352 4.179759 14 6 0 -1.351213 8.339299 4.373916 15 6 0 -1.369029 7.117982 3.443991 16 6 0 -1.478382 7.879587 5.803377 17 6 0 -2.193871 7.228629 8.034169 18 6 0 -0.874554 7.012706 7.765493 19 6 0 2.985413 4.722496 11.278582 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114477 6.371316 10.060174 22 6 0 0.818215 5.810008 10.914142 23 6 0 2.013893 5.301827 10.397224 24 6 0 2.264415 5.361850 9.023744 25 6 0 1.322470 5.922334 8.177961 26 6 0 0.069885 9.649341 2.730045 27 6 0 1.179054 9.294858 1.966310 28 6 0 1.283544 9.734261 0.658468 29 6 0 0.320783 10.524760 0.057937 30 6 0 -0.791018 10.885645 0.808394 31 6 0 -0.892832 10.445730 2.114719 32 1 0 4.018909 11.848086 6.080576 33 1 0 0.824953 12.618501 3.526704 34 1 0 0.912617 7.973317 5.323015 35 1 0 -2.207694 8.974846 4.140728 36 1 0 -2.744140 7.002821 8.934774 37 1 0 -1.027569 6.782074 10.475293 38 1 0 0.628874 5.770791 11.980390 39 1 0 3.191686 4.967663 8.624577 40 1 0 1.511229 5.963501 7.112512 41 1 0 1.954041 8.677388 2.399043 42 1 0 0.441168 10.847258 -0.969012 43 1 0 -1.579462 11.502616 0.394524 44 1 0 -0.929754 11.081037 4.841461 45 1 0 -0.239954 10.104688 6.146944 46 1 0 -0.486931 6.499191 3.616887 47 1 0 -2.260038 6.514188 3.627460 48 1 0 -1.377322 7.427945 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917751 0.000000 3 F 8.714965 5.416649 0.000000 4 O 4.647805 4.234232 4.799736 0.000000 5 N 5.482063 3.871457 5.596473 2.847611 0.000000 6 N 5.977210 5.175238 6.189597 3.085326 1.352499 7 N 7.665693 5.320413 5.658070 4.506281 2.188582 8 N 2.551362 5.245469 7.415605 2.764321 4.375247 9 N 9.342020 12.661480 13.163104 9.005268 10.139661 10 C 7.254663 5.837815 6.174778 4.068992 2.084573 11 C 6.630358 4.014682 5.259582 3.819901 1.343563 12 C 4.117912 2.996489 5.825907 2.421321 1.449174 13 C 4.045204 2.869707 4.882109 1.407237 2.499301 14 C 2.847115 2.994431 5.875230 2.438847 3.849289 15 C 3.697761 3.804116 5.594926 2.960312 5.057075 16 C 1.734566 4.218182 7.165838 2.938724 4.277947 17 C 1.718387 6.332809 9.531503 4.986546 5.953609 18 C 2.540037 6.338253 8.789374 4.083303 5.355079 19 C 8.187406 11.551458 12.266990 7.976769 9.148359 20 C 3.984808 7.620149 9.490114 4.756592 6.054020 21 C 4.699681 8.700253 10.839742 6.072647 7.038553 22 C 6.072287 9.922796 11.637543 6.957038 7.940395 23 C 6.758192 10.190948 11.223466 6.760750 7.982670 24 C 6.291554 9.292035 9.926813 5.609856 7.129669 25 C 4.977349 7.977255 8.988700 4.476074 6.116114 26 C 5.273596 2.369995 3.620765 2.360584 3.012924 27 C 6.427575 3.618454 2.346091 2.654438 3.657276 28 C 7.590289 4.070319 1.346332 4.037274 4.668801 29 C 7.835936 3.614001 2.350057 4.948441 5.139516 30 C 6.924003 2.343793 3.605867 4.797163 4.700758 31 C 5.610642 1.356952 4.059869 3.683418 3.672592 32 H 8.042967 6.912021 6.817546 4.792460 3.126636 33 H 6.810453 3.413751 5.071572 4.312586 2.133333 34 H 4.118745 4.772471 5.744967 0.977292 3.239721 35 H 2.847546 2.278041 6.220744 3.355053 4.117338 36 H 2.453638 7.246031 10.610100 6.049415 6.881910 37 H 4.423389 8.706390 11.363859 6.572724 7.289944 38 H 6.768911 10.780681 12.683223 7.976340 8.785489 39 H 7.115218 9.734275 9.769412 5.797211 7.455061 40 H 4.919304 7.364947 7.984191 3.631938 5.624720 41 H 6.569802 4.507247 2.584567 2.261075 3.778124 42 H 8.867539 4.502978 2.590885 5.991412 6.106858 43 H 7.360237 2.554599 4.506157 5.763608 5.426962 44 H 4.183820 2.295736 6.144387 3.359279 2.073743 45 H 3.538324 3.824623 6.766955 2.722059 2.044135 46 H 4.193652 4.642423 5.468620 2.623059 5.181058 47 H 3.433561 4.388196 6.570004 3.939740 5.961104 48 H 4.592868 3.472047 4.882133 3.366876 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445784 6.432606 0.000000 9 N 9.149261 11.237306 7.628234 0.000000 10 C 1.317534 1.358382 5.739096 9.921153 0.000000 11 C 2.200627 1.319500 5.665798 11.311901 2.087752 12 C 2.439873 3.603094 3.364709 10.017395 3.477220 13 C 3.301296 4.419162 2.967134 9.999874 4.296953 14 C 4.615486 5.900660 2.476434 10.045381 5.733947 15 C 5.743532 6.938411 3.180582 10.374803 6.788719 16 C 4.729650 6.442598 1.300666 8.885577 5.999328 17 C 6.068911 8.068115 2.302819 7.749407 7.381049 18 C 5.264257 7.382534 1.381665 6.857067 6.567435 19 C 8.224915 10.370667 6.488141 1.157405 9.082110 20 C 5.637718 7.871332 2.467401 5.383580 6.859015 21 C 6.541298 8.786177 3.729548 4.825828 7.717211 22 C 7.255389 9.500434 4.874463 3.505107 8.323700 23 C 7.174383 9.384614 5.086545 2.591374 8.151747 24 C 6.358383 8.531352 4.254271 3.505655 7.340062 25 C 5.537578 7.736021 2.876127 4.827037 6.652810 26 C 4.022996 4.375549 4.426774 11.337370 4.657858 27 C 4.395445 4.489936 5.188275 11.514699 4.783506 28 C 5.476120 5.062863 6.534210 12.830030 5.627241 29 C 6.166162 5.513886 7.205032 13.913364 6.297139 30 C 5.907451 5.417147 6.681962 13.776643 6.201917 31 C 4.903030 4.865872 5.356561 12.553367 5.429960 32 H 2.098294 2.150995 6.361560 9.625158 1.081061 33 H 3.229553 2.145934 6.159737 12.257687 3.146797 34 H 3.250229 5.039394 1.919905 8.150979 4.393028 35 H 5.092197 6.131668 3.316635 10.936946 6.147861 36 H 6.943815 8.962664 3.345274 7.701459 8.240418 37 H 6.911984 9.107138 4.065515 5.629614 8.110956 38 H 8.082979 10.306120 5.830619 3.487294 9.118365 39 H 6.613871 8.678332 4.894427 3.488332 7.476736 40 H 5.131995 7.228473 2.532333 5.639995 6.226072 41 H 4.190993 4.563755 4.939640 10.716484 4.592852 42 H 7.111513 6.237774 8.277653 14.915630 7.120105 43 H 6.700898 6.082274 7.437736 14.683269 6.966979 44 H 3.266067 3.955195 4.073742 10.944534 4.121088 45 H 2.527305 4.182736 2.756272 9.189059 3.751298 46 H 5.641318 6.969595 3.005538 9.657310 6.671871 47 H 6.641892 7.926187 3.474336 10.554233 7.748351 48 H 6.090519 6.952432 4.187096 11.338878 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391026 1.551715 0.000000 14 C 4.799092 2.544424 1.563222 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976856 2.526393 1.506939 2.481673 17 C 7.239230 4.809198 4.825267 3.916773 4.665012 18 C 6.686485 4.391026 4.274989 3.672853 4.350973 19 C 10.358498 8.947692 8.922361 8.919753 9.277948 20 C 7.391766 5.362234 5.284862 4.937154 5.489377 21 C 8.368547 6.395452 6.521918 6.142964 6.775344 22 C 9.240972 7.469329 7.586042 7.340182 7.892907 23 C 9.242374 7.658016 7.620099 7.538595 7.942923 24 C 8.367775 6.821676 6.596159 6.599914 6.886186 25 C 7.400093 5.630726 5.345066 5.240330 5.575322 26 C 3.313177 2.515603 1.525464 2.537329 2.997995 27 C 3.738920 3.583958 2.536365 3.621037 3.662657 28 C 4.396491 4.719064 3.806067 4.763656 4.651903 29 C 4.696331 5.076560 4.348409 5.118543 5.091852 30 C 4.359024 4.386289 3.844261 4.417085 4.634194 31 C 3.668927 3.103775 2.557282 3.122681 3.614918 32 H 3.131461 4.464035 5.221943 6.637958 7.639067 33 H 1.080374 2.860612 3.598094 4.874940 5.922509 34 H 4.402009 2.664052 1.930563 2.481866 3.077050 35 H 4.909902 2.738125 2.163832 1.091722 2.153310 36 H 8.162130 5.770341 5.884802 4.952559 5.661527 37 H 8.609043 6.547672 6.810588 6.305275 7.047597 38 H 10.072794 8.327279 8.545049 8.269004 8.869986 39 H 8.617795 7.278210 6.938113 7.076297 7.229278 40 H 6.859962 5.149706 4.633937 4.619296 4.804868 41 H 4.034848 3.830481 2.733433 3.865117 3.816603 42 H 5.526363 6.123513 5.431217 6.168416 6.054660 43 H 4.999489 5.062631 4.689744 5.088638 5.344955 44 H 2.720243 1.089659 2.184908 2.813068 4.225126 45 H 3.297625 1.089279 2.176736 2.737722 4.183441 46 H 6.079804 4.222638 2.784071 2.169348 1.091280 47 H 6.848232 4.710744 3.511994 2.171219 1.091845 48 H 5.884024 4.244480 2.834346 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598322 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027138 2.500932 3.716509 1.399115 22 C 5.973058 4.402203 3.771728 2.451989 2.418993 23 C 6.320147 5.196332 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418947 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869693 6.254451 5.761905 10.288420 6.767348 27 C 4.877299 7.243262 6.561711 10.530329 7.377810 28 C 6.126837 8.530625 7.910376 11.865958 8.755129 29 C 6.576018 8.989340 8.553933 12.910050 9.549223 30 C 5.870154 8.219098 7.962905 12.722840 9.093086 31 C 4.531463 6.861656 6.611901 11.479223 7.764552 32 H 6.785723 7.984645 7.082784 8.880395 7.163827 33 H 5.739852 7.647304 7.230532 11.274133 8.085512 34 H 2.440575 4.189891 3.175288 7.094582 3.780696 35 H 2.120352 4.267124 4.331995 9.797949 5.703129 36 H 3.489486 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644136 2.672964 3.401452 39 H 6.184497 5.870670 4.631904 2.673275 3.401500 40 H 3.784572 4.022159 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290541 9.775025 6.920300 42 H 7.639174 10.054609 9.629459 13.928009 10.619021 43 H 6.510933 8.775456 8.659525 13.611423 9.864672 44 H 3.387559 5.160661 5.010422 9.858808 6.122906 45 H 2.569595 3.956151 3.547220 8.105843 4.479179 46 H 2.769333 4.791461 4.198200 8.597406 5.102195 47 H 2.685128 4.464738 4.392199 9.447994 5.588155 48 H 3.436935 5.698750 5.407210 10.257786 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070827 9.025834 7.925225 6.718582 27 C 8.702354 9.609271 9.365979 8.151929 7.069590 28 C 10.082457 10.990684 10.724889 9.489885 8.430604 29 C 10.839064 11.846244 11.706686 10.527062 9.387252 30 C 10.316604 11.422690 11.445182 10.360500 9.133006 31 C 8.963088 10.091949 10.173921 9.140496 7.882359 32 H 7.932030 8.370555 8.093642 7.335650 6.839909 33 H 9.088239 10.046385 10.106994 9.216750 8.168254 34 H 5.105097 5.995792 5.839286 4.726787 3.539100 35 H 6.797042 8.065448 8.393844 7.543033 6.170830 36 H 2.929241 4.246300 5.260325 5.271273 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403526 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140579 1.082823 41 H 8.263757 9.056427 8.681526 7.414566 6.433126 42 H 11.915777 12.912218 12.744276 11.544223 10.425866 43 H 11.040889 12.199057 12.305121 11.267113 10.007130 44 H 7.076801 8.229009 8.539955 7.771957 6.543467 45 H 5.409916 6.503090 6.797954 6.086244 4.904925 46 H 6.455310 7.445019 7.325352 6.172322 4.940657 47 H 6.782600 7.941489 8.097284 7.135716 5.821659 48 H 7.837351 8.942433 8.944964 7.838039 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626306 5.613461 6.430376 7.190237 7.201221 33 H 3.165549 3.688743 4.093401 4.082927 3.606017 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762669 4.037396 4.989147 5.046247 4.094212 36 H 7.308999 8.318917 9.601054 10.029757 9.215696 37 H 8.331535 9.142541 10.508411 11.151101 10.504484 38 H 10.046118 10.630313 12.013476 12.839004 12.368966 39 H 8.149187 8.191937 9.477360 10.607107 10.581926 40 H 5.904990 6.139355 7.478312 8.484649 8.322844 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987983 4.920359 4.975479 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319635 3.649063 4.727843 5.433574 5.217382 47 H 4.007878 4.724289 5.633894 5.957081 5.405071 48 H 2.671972 3.194771 3.927389 4.236570 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466825 0.000000 33 H 3.108926 4.161388 0.000000 34 H 4.434595 5.023623 4.981180 0.000000 35 H 2.827910 7.126648 4.780188 3.483850 0.000000 36 H 7.860923 8.795560 8.574468 5.230539 5.211481 37 H 9.129059 8.393149 9.261674 5.632881 6.806443 38 H 11.022799 9.123249 10.880918 7.017997 8.931539 39 H 9.437730 7.382173 9.493422 5.012826 8.081815 40 H 7.130765 6.479328 7.590653 2.756809 5.632947 41 H 3.363415 5.279271 4.251921 3.182749 4.521282 42 H 3.383811 7.968600 4.847274 6.933354 6.052424 43 H 2.132496 7.987008 4.103287 6.554116 4.562712 44 H 2.800018 5.158783 2.677943 3.644743 2.561289 45 H 4.098950 4.602364 3.784037 2.559301 3.028770 46 H 4.242220 7.415055 6.259004 2.653800 3.060115 47 H 4.428844 8.596129 6.840319 3.881972 2.514164 48 H 3.069505 7.887979 5.750342 3.754791 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282684 4.951701 4.298198 0.000000 40 H 4.744363 4.292301 4.950952 2.470216 0.000000 41 H 8.221487 8.815216 10.099831 7.351945 5.456927 42 H 11.091025 12.233357 13.910167 11.583261 9.503007 43 H 9.723194 11.144954 13.113461 11.541371 9.239347 44 H 6.056323 7.087363 9.032848 8.286832 6.107802 45 H 4.864620 5.513140 7.318922 6.656114 4.598738 46 H 5.799013 6.885495 8.468989 6.399591 4.061896 47 H 5.351700 6.963014 8.869605 7.555409 5.164426 48 H 6.691910 8.110873 9.929656 8.105693 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974586 4.513879 0.000000 45 H 4.571385 7.186944 6.069499 1.770131 0.000000 46 H 3.490849 6.387293 6.050744 4.763296 4.411552 47 H 4.893557 6.870193 5.983266 4.909131 4.829103 48 H 3.557961 5.131633 4.544964 4.417821 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299097 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513239432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000029 -0.000030 0.000030 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000186 0.000000793 0.000000132 2 9 0.000000410 0.000001041 0.000000660 3 9 -0.000000496 0.000000444 -0.000000014 4 8 -0.000000283 -0.000000021 0.000000094 5 7 0.000000671 0.000000136 0.000000232 6 7 0.000000692 -0.000000436 0.000000220 7 7 0.000000880 -0.000000406 0.000000380 8 7 -0.000000140 -0.000000191 0.000000244 9 7 -0.000000559 -0.000002061 -0.000001205 10 6 0.000000942 -0.000001145 0.000000456 11 6 0.000001266 -0.000000068 0.000000518 12 6 0.000000292 -0.000000234 0.000000449 13 6 0.000000389 0.000000766 -0.000000015 14 6 -0.000000353 0.000000234 0.000000279 15 6 -0.000000290 0.000000919 -0.000000025 16 6 -0.000000647 0.000000754 -0.000000090 17 6 -0.000000162 0.000000311 0.000000075 18 6 0.000000043 -0.000000056 -0.000000575 19 6 -0.000000216 -0.000001875 -0.000000775 20 6 -0.000000191 -0.000000544 -0.000000091 21 6 -0.000000105 -0.000000708 -0.000000535 22 6 0.000000042 -0.000001162 -0.000000565 23 6 -0.000000593 -0.000001226 -0.000000766 24 6 -0.000000505 -0.000001163 -0.000000778 25 6 -0.000000424 -0.000000759 -0.000000524 26 6 -0.000000195 0.000000494 0.000000316 27 6 -0.000000164 0.000000420 -0.000000045 28 6 0.000000056 0.000000447 0.000000160 29 6 -0.000000166 0.000001011 0.000000349 30 6 0.000000214 0.000001141 0.000000435 31 6 0.000000158 0.000000938 0.000000744 32 1 0.000001009 -0.000001067 0.000000143 33 1 0.000000875 0.000000160 0.000000657 34 1 -0.000000131 -0.000000122 -0.000000222 35 1 -0.000000113 0.000000946 0.000000295 36 1 0.000000017 0.000000241 0.000000067 37 1 0.000000041 -0.000000466 -0.000000177 38 1 -0.000000020 -0.000001238 -0.000000524 39 1 -0.000000661 -0.000001371 -0.000000897 40 1 -0.000000611 -0.000000594 -0.000000581 41 1 -0.000000270 0.000000084 -0.000000173 42 1 -0.000000062 0.000001105 0.000000395 43 1 0.000000292 0.000001423 0.000000707 44 1 0.000000644 0.000000513 0.000000573 45 1 0.000000643 0.000000019 0.000000356 46 1 -0.000000897 0.000000540 -0.000000334 47 1 -0.000000858 0.000000990 -0.000000070 48 1 -0.000000647 0.000001043 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000077 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 41 DE= -5.41D-11 DEPred=-7.00D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00229 0.00286 0.00320 0.00377 0.00705 Eigenvalues --- 0.00872 0.01008 0.01455 0.01493 0.01645 Eigenvalues --- 0.01819 0.01900 0.02043 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02222 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02265 0.02267 Eigenvalues --- 0.02283 0.02298 0.02301 0.02329 0.02357 Eigenvalues --- 0.02500 0.02518 0.02551 0.03204 0.04385 Eigenvalues --- 0.04639 0.04938 0.05169 0.05440 0.05525 Eigenvalues --- 0.05616 0.05994 0.06646 0.06743 0.07120 Eigenvalues --- 0.07356 0.08396 0.08559 0.09521 0.12644 Eigenvalues --- 0.15244 0.15800 0.15862 0.15989 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16018 Eigenvalues --- 0.16026 0.16138 0.16288 0.17234 0.17311 Eigenvalues --- 0.18716 0.19422 0.21125 0.22032 0.22264 Eigenvalues --- 0.22905 0.23045 0.23337 0.23351 0.23729 Eigenvalues --- 0.24192 0.24532 0.24798 0.24964 0.24994 Eigenvalues --- 0.25066 0.25414 0.25737 0.25960 0.26441 Eigenvalues --- 0.27552 0.29305 0.29596 0.30194 0.30657 Eigenvalues --- 0.31758 0.33033 0.34003 0.34552 0.34669 Eigenvalues --- 0.34710 0.34878 0.34944 0.35078 0.35492 Eigenvalues --- 0.35535 0.35569 0.35593 0.35615 0.35686 Eigenvalues --- 0.35809 0.35935 0.36032 0.36263 0.36384 Eigenvalues --- 0.38832 0.40506 0.40815 0.42449 0.42778 Eigenvalues --- 0.43298 0.43632 0.46040 0.46115 0.46931 Eigenvalues --- 0.47052 0.47275 0.47355 0.47528 0.47821 Eigenvalues --- 0.48307 0.48625 0.50007 0.51880 0.52264 Eigenvalues --- 0.52723 0.53313 0.54005 0.56065 0.60095 Eigenvalues --- 0.65383 0.66908 1.30834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.31133278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29271329D-03 Quartic linear search produced a step of -0.22846. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 -0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 0.00000 2.09560 A60 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 -0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 -0.00000 0.00000 -0.00000 2.14055 A75 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 A76 2.09967 -0.00000 -0.00000 0.00000 0.00000 2.09967 A77 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 -0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 -0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 0.00000 0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 0.00000 -3.11455 D5 1.27111 0.00000 0.00001 -0.00000 0.00001 1.27112 D6 -0.83632 -0.00000 0.00001 -0.00000 0.00001 -0.83632 D7 -2.93515 0.00000 0.00001 -0.00000 0.00001 -2.93514 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 -0.00000 0.00000 -0.00000 -3.13401 D12 -3.11614 0.00000 -0.00000 0.00000 0.00000 -3.11614 D13 0.03452 0.00000 -0.00000 0.00000 0.00000 0.03453 D14 -1.55920 -0.00000 -0.00001 0.00000 -0.00001 -1.55920 D15 2.58164 -0.00000 -0.00001 0.00000 -0.00001 2.58163 D16 0.54202 -0.00000 -0.00001 0.00000 -0.00001 0.54201 D17 1.55273 -0.00000 -0.00001 -0.00000 -0.00001 1.55272 D18 -0.58962 -0.00000 -0.00001 -0.00000 -0.00001 -0.58963 D19 -2.62924 -0.00000 -0.00001 -0.00000 -0.00001 -2.62925 D20 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 0.00000 -0.00000 0.00000 0.00000 0.00131 D25 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D26 -0.00744 -0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 -0.00000 -0.00000 -0.00000 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0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.404286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926427 6.673674 2 9 0 -1.989189 10.819251 2.821686 3 9 0 2.367820 9.375967 -0.054680 4 8 0 1.084457 8.418377 4.470083 5 7 0 1.125826 11.197555 5.089226 6 7 0 2.143351 10.918534 5.935419 7 7 0 2.702012 12.623219 4.566720 8 7 0 -0.492367 7.381515 6.489988 9 7 0 3.769348 4.254687 11.990050 10 6 0 3.060306 11.796712 5.583437 11 6 0 1.480092 12.213174 4.284132 12 6 0 -0.101816 10.427954 5.115950 13 6 0 -0.055075 9.191354 4.179760 14 6 0 -1.351210 8.339295 4.373915 15 6 0 -1.369017 7.117975 3.443993 16 6 0 -1.478380 7.879588 5.803376 17 6 0 -2.193865 7.228649 8.034175 18 6 0 -0.874551 7.012711 7.765494 19 6 0 2.985409 4.722481 11.278577 20 6 0 0.121005 6.429782 8.682258 21 6 0 -0.114469 6.371327 10.060175 22 6 0 0.818221 5.810015 10.914141 23 6 0 2.013891 5.301817 10.397221 24 6 0 2.264406 5.361827 9.023738 25 6 0 1.322462 5.922316 8.177957 26 6 0 0.069886 9.649342 2.730046 27 6 0 1.179057 9.294862 1.966312 28 6 0 1.283547 9.734265 0.658470 29 6 0 0.320784 10.524760 0.057937 30 6 0 -0.791019 10.885642 0.808393 31 6 0 -0.892833 10.445727 2.114719 32 1 0 4.018895 11.848104 6.080587 33 1 0 0.824953 12.618494 3.526691 34 1 0 0.912619 7.973320 5.323016 35 1 0 -2.207694 8.974837 4.140721 36 1 0 -2.744131 7.002851 8.934784 37 1 0 -1.027554 6.782099 10.475296 38 1 0 0.628886 5.770808 11.980391 39 1 0 3.191669 4.967626 8.624569 40 1 0 1.511215 5.963474 7.112507 41 1 0 1.954046 8.677395 2.399046 42 1 0 0.441168 10.847258 -0.969011 43 1 0 -1.579465 11.502609 0.394522 44 1 0 -0.929763 11.081035 4.841460 45 1 0 -0.239958 10.104691 6.146943 46 1 0 -0.486919 6.499187 3.616894 47 1 0 -2.260026 6.514179 3.627459 48 1 0 -1.377306 7.427936 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917738 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482045 3.871456 5.596473 2.847610 0.000000 6 N 5.977190 5.175237 6.189603 3.085328 1.352499 7 N 7.665675 5.320414 5.658062 4.506275 2.188582 8 N 2.551362 5.245469 7.415605 2.764322 4.375254 9 N 9.342020 12.661483 13.163105 9.005268 10.139675 10 C 7.254643 5.837816 6.174780 4.068990 2.084573 11 C 6.630341 4.014683 5.259572 3.819894 1.343563 12 C 4.117893 2.996487 5.825907 2.421320 1.449174 13 C 4.045197 2.869706 4.882109 1.407237 2.499300 14 C 2.847116 2.994431 5.875230 2.438847 3.849290 15 C 3.697773 3.804119 5.594926 2.960311 5.057075 16 C 1.734566 4.218178 7.165838 2.938724 4.277944 17 C 1.718387 6.332800 9.531502 4.986542 5.953595 18 C 2.540037 6.338249 8.789373 4.083301 5.355077 19 C 8.187407 11.551460 12.266991 7.976770 9.148372 20 C 3.984808 7.620148 9.490114 4.756592 6.054024 21 C 4.699681 8.700249 10.839738 6.072641 7.038548 22 C 6.072288 9.922793 11.637539 6.957034 7.940394 23 C 6.758192 10.190949 11.223466 6.760751 7.982681 24 C 6.291554 9.292040 9.926817 5.609862 7.129690 25 C 4.977349 7.977258 8.988704 4.476081 6.116133 26 C 5.273589 2.369995 3.620765 2.360584 3.012923 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590286 4.070319 1.346332 4.037275 4.668800 29 C 7.835931 3.614001 2.350057 4.948441 5.139515 30 C 6.923995 2.343793 3.605867 4.797163 4.700757 31 C 5.610634 1.356952 4.059869 3.683418 3.672591 32 H 8.042946 6.912022 6.817552 4.792460 3.126637 33 H 6.810438 3.413752 5.071552 4.312577 2.133332 34 H 4.118741 4.772470 5.744968 0.977292 3.239724 35 H 2.847545 2.278039 6.220742 3.355054 4.117340 36 H 2.453638 7.246020 10.610099 6.049410 6.881891 37 H 4.423389 8.706382 11.363851 6.572715 7.289928 38 H 6.768911 10.780676 12.683218 7.976334 8.785482 39 H 7.115218 9.734283 9.769420 5.797222 7.455091 40 H 4.919303 7.364953 7.984200 3.631952 5.624749 41 H 6.569801 4.507247 2.584567 2.261077 3.778125 42 H 8.867534 4.502978 2.590885 5.991413 6.106857 43 H 7.360229 2.554600 4.506157 5.763608 5.426961 44 H 4.183799 2.295735 6.144388 3.359279 2.073743 45 H 3.538305 3.824623 6.766955 2.722056 2.044134 46 H 4.193664 4.642427 5.468625 2.623060 5.181059 47 H 3.433581 4.388197 6.570003 3.939740 5.961105 48 H 4.592879 3.472052 4.882130 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432610 0.000000 9 N 9.149277 11.237320 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921168 0.000000 11 C 2.200627 1.319500 5.665803 11.311914 2.087752 12 C 2.439872 3.603095 3.364714 10.017405 3.477220 13 C 3.301298 4.419159 2.967136 9.999877 4.296952 14 C 4.615488 5.900660 2.476433 10.045380 5.733947 15 C 5.743534 6.938407 3.180575 10.374792 6.788718 16 C 4.729647 6.442595 1.300666 8.885577 5.999325 17 C 6.068894 8.068100 2.302819 7.749407 7.381032 18 C 5.264253 7.382531 1.381664 6.857067 6.567430 19 C 8.224929 10.370680 6.488141 1.157405 9.082124 20 C 5.637721 7.871334 2.467401 5.383580 6.859017 21 C 6.541289 8.786169 3.729547 4.825828 7.717201 22 C 7.255385 9.500430 4.874462 3.505107 8.323695 23 C 7.174394 9.384624 5.086545 2.591374 8.151758 24 C 6.358409 8.531373 4.254271 3.505655 7.340087 25 C 5.537602 7.736039 2.876127 4.827037 6.652832 26 C 4.023000 4.375546 4.426774 11.337372 4.657859 27 C 4.395451 4.489930 5.188276 11.514700 4.783507 28 C 5.476125 5.062856 6.534210 12.830031 5.627243 29 C 6.166166 5.513882 7.205031 13.913365 6.297141 30 C 5.907453 5.417145 6.681962 13.776645 6.201918 31 C 4.903031 4.865870 5.356561 12.553369 5.429961 32 H 2.098294 2.150995 6.361565 9.625176 1.081061 33 H 3.229553 2.145934 6.159741 12.257699 3.146797 34 H 3.250235 5.039392 1.919906 8.150980 4.393029 35 H 5.092199 6.131670 3.316636 10.936947 6.147863 36 H 6.943792 8.962644 3.345273 7.701459 8.240395 37 H 6.911962 9.107119 4.065514 5.629615 8.110933 38 H 8.082968 10.306110 5.830618 3.487294 9.118352 39 H 6.613910 8.678364 4.894427 3.488332 7.476775 40 H 5.132031 7.228501 2.532333 5.639996 6.226106 41 H 4.191000 4.563748 4.939641 10.716484 4.592853 42 H 7.111517 6.237770 8.277653 14.915631 7.120107 43 H 6.700900 6.082273 7.437736 14.683272 6.966980 44 H 3.266066 3.955199 4.073747 10.944543 4.121089 45 H 2.527300 4.182735 2.756279 9.189069 3.751295 46 H 5.641321 6.969592 3.005529 9.657294 6.671871 47 H 6.641894 7.926184 3.474329 10.554221 7.748350 48 H 6.090520 6.952427 4.187089 11.338865 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976853 2.526392 1.506939 2.481673 17 C 7.239218 4.809185 4.825262 3.916772 4.665017 18 C 6.686482 4.391024 4.274987 3.672852 4.350971 19 C 10.358510 8.947701 8.922364 8.919751 9.277937 20 C 7.391769 5.362236 5.284862 4.937153 5.489371 21 C 8.368542 6.395448 6.521914 6.142962 6.775340 22 C 9.240971 7.469328 7.586039 7.340181 7.892901 23 C 9.242384 7.658023 7.620101 7.538593 7.942913 24 C 8.367794 6.821691 6.596165 6.599913 6.886173 25 C 7.400110 5.630740 5.345073 5.240329 5.575310 26 C 3.313171 2.515603 1.525463 2.537329 2.997996 27 C 3.738911 3.583958 2.536365 3.621037 3.662658 28 C 4.396481 4.719064 3.806066 4.763655 4.651903 29 C 4.696324 5.076559 4.348409 5.118542 5.091854 30 C 4.359019 4.386288 3.844260 4.417085 4.634196 31 C 3.668923 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221944 6.637959 7.639066 33 H 1.080374 2.860614 3.598088 4.874938 5.922504 34 H 4.402008 2.664054 1.930563 2.481864 3.077045 35 H 4.909904 2.738127 2.163833 1.091722 2.153310 36 H 8.162113 5.770325 5.884796 4.952559 5.661535 37 H 8.609029 6.547659 6.810580 6.305273 7.047597 38 H 10.072787 8.327274 8.545045 8.269002 8.869981 39 H 8.617823 7.278230 6.938123 7.076296 7.229262 40 H 6.859987 5.149727 4.633948 4.619295 4.804852 41 H 4.034838 3.830482 2.733434 3.865117 3.816602 42 H 5.526355 6.123512 5.431217 6.168416 6.054661 43 H 4.999486 5.062629 4.689744 5.088637 5.344958 44 H 2.720249 1.089659 2.184908 2.813069 4.225127 45 H 3.297627 1.089279 2.176735 2.737724 4.183441 46 H 6.079801 4.222639 2.784074 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171219 1.091845 48 H 5.884019 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027138 2.500932 3.716509 1.399115 22 C 5.973058 4.402203 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767348 27 C 4.877298 7.243259 6.561710 10.530331 7.377810 28 C 6.126837 8.530623 7.910375 11.865959 8.755129 29 C 6.576016 8.989336 8.553931 12.910051 9.549223 30 C 5.870152 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479225 7.764551 32 H 6.785720 7.984626 7.082779 8.880410 7.163829 33 H 5.739849 7.647294 7.230530 11.274144 8.085516 34 H 2.440575 4.189887 3.175286 7.094583 3.780696 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742036 2.723898 4.581611 2.158310 38 H 6.858792 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631904 2.673274 3.401500 40 H 3.784572 4.022158 2.686851 4.590147 2.148079 41 H 4.899746 7.145537 6.290540 9.775026 6.920300 42 H 7.639173 10.054605 9.629457 13.928010 10.619020 43 H 6.510930 8.775450 8.659522 13.611425 9.864672 44 H 3.387555 5.160646 5.010418 9.858817 6.122908 45 H 2.569593 3.956136 3.547218 8.105852 4.479181 46 H 2.769333 4.791466 4.198196 8.597391 5.102186 47 H 2.685131 4.464750 4.392199 9.447983 5.588150 48 H 3.436935 5.698755 5.407207 10.257774 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031822 9.070824 9.025835 7.925230 6.718587 27 C 8.702350 9.609267 9.365980 8.151934 7.069595 28 C 10.082453 10.990680 10.724890 9.489890 8.430609 29 C 10.839059 11.846241 11.706687 10.527067 9.387256 30 C 10.316599 11.422687 11.445183 10.360504 9.133010 31 C 8.963084 10.091946 10.173922 9.140501 7.882363 32 H 7.932018 8.370548 8.093654 7.335677 6.839933 33 H 9.088236 10.046385 10.107003 9.216766 8.168268 34 H 5.105092 5.995788 5.839287 4.726792 3.539107 35 H 6.797043 8.065450 8.393845 7.543035 6.170831 36 H 2.929241 4.246301 5.260324 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263753 9.056424 8.681527 7.414571 6.433131 42 H 11.915773 12.912215 12.744277 11.544228 10.425870 43 H 11.040885 12.199055 12.305122 11.267118 10.007134 44 H 7.076797 8.229008 8.539961 7.771970 6.543480 45 H 5.409911 6.503089 6.797962 6.086259 4.904940 46 H 6.455303 7.445009 7.325338 6.172304 4.940641 47 H 6.782600 7.941486 8.097275 7.135701 5.821646 48 H 7.837346 8.942427 8.944953 7.838025 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626309 5.613464 6.430381 7.190241 7.201224 33 H 3.165539 3.688727 4.093383 4.082911 3.606007 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037395 4.989145 5.046244 4.094209 36 H 7.308993 8.318914 9.601051 10.029753 9.215689 37 H 8.331528 9.142534 10.508403 11.151093 10.504476 38 H 10.046113 10.630307 12.013470 12.838999 12.368961 39 H 8.149196 8.191946 9.477368 10.607115 10.581934 40 H 5.904999 6.139365 7.478321 8.484657 8.322852 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920359 4.975479 4.040180 45 H 3.461002 4.488553 5.708031 6.129182 5.423437 46 H 3.319639 3.649068 4.727848 5.433580 5.217388 47 H 4.007878 4.724288 5.633893 5.957081 5.405071 48 H 2.671971 3.194768 3.927388 4.236571 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466827 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023626 4.981176 0.000000 35 H 2.827908 7.126650 4.780190 3.483849 0.000000 36 H 7.860915 8.795535 8.574455 5.230535 5.211480 37 H 9.129051 8.393124 9.261663 5.632873 6.806443 38 H 11.022794 9.123233 10.880914 7.017991 8.931540 39 H 9.437738 7.382217 9.493445 5.012835 8.081816 40 H 7.130773 6.479366 7.590673 2.756823 5.632947 41 H 3.363415 5.279275 4.251905 3.182750 4.521281 42 H 3.383811 7.968604 4.847258 6.933354 6.052421 43 H 2.132497 7.987011 4.103280 6.554115 4.562709 44 H 2.800017 5.158783 2.677951 3.644745 2.561291 45 H 4.098949 4.602361 3.784041 2.559303 3.028775 46 H 4.242225 7.415055 6.258999 2.653794 3.060115 47 H 4.428845 8.596129 6.840315 3.881968 2.514163 48 H 3.069508 7.887977 5.750335 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708599 2.455975 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744362 4.292301 4.950952 2.470217 0.000000 41 H 8.221486 8.815209 10.099826 7.351955 5.456939 42 H 11.091021 12.233349 13.910162 11.583269 9.503014 43 H 9.723186 11.144947 13.113456 11.541378 9.239353 44 H 6.056304 7.087350 9.032843 8.286851 6.107820 45 H 4.864601 5.513126 7.318917 6.656135 4.598760 46 H 5.799020 6.885492 8.468981 6.399570 4.061876 47 H 5.351716 6.963020 8.869605 7.555390 5.164406 48 H 6.691918 8.110872 9.929651 8.105676 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490852 6.387299 6.050750 4.763298 4.411552 47 H 4.893557 6.870193 5.983267 4.909132 4.829104 48 H 3.557956 5.131634 4.544969 4.417823 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516575229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000010 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000140 0.000000624 0.000000225 2 9 0.000000349 0.000001110 0.000000659 3 9 -0.000000439 0.000000417 -0.000000034 4 8 -0.000000175 0.000000010 -0.000000103 5 7 0.000000752 -0.000000151 0.000000356 6 7 0.000000716 -0.000000631 0.000000156 7 7 0.000000943 -0.000000512 0.000000459 8 7 -0.000000051 0.000000045 -0.000000079 9 7 -0.000000413 -0.000002127 -0.000001067 10 6 0.000000920 -0.000000808 0.000000323 11 6 0.000001014 -0.000000010 0.000000540 12 6 0.000000439 0.000000156 0.000000421 13 6 0.000000133 0.000000353 0.000000135 14 6 -0.000000203 0.000000610 0.000000219 15 6 -0.000000535 0.000000871 -0.000000032 16 6 -0.000000426 0.000000604 -0.000000001 17 6 -0.000000214 0.000000226 0.000000078 18 6 -0.000000170 -0.000000032 -0.000000193 19 6 -0.000000630 -0.000001650 -0.000001152 20 6 -0.000000223 -0.000000530 -0.000000279 21 6 -0.000000112 -0.000000704 -0.000000280 22 6 -0.000000027 -0.000001189 -0.000000588 23 6 -0.000000298 -0.000001369 -0.000000713 24 6 -0.000000469 -0.000001147 -0.000000587 25 6 -0.000000375 -0.000000765 -0.000000574 26 6 -0.000000019 0.000000545 0.000000237 27 6 -0.000000193 0.000000373 0.000000034 28 6 -0.000000084 0.000000538 0.000000039 29 6 -0.000000069 0.000000955 0.000000386 30 6 0.000000152 0.000001140 0.000000541 31 6 0.000000166 0.000000958 0.000000483 32 1 0.000001005 -0.000001152 0.000000157 33 1 0.000000903 0.000000209 0.000000685 34 1 -0.000000175 -0.000000151 -0.000000163 35 1 -0.000000027 0.000000911 0.000000322 36 1 -0.000000037 0.000000211 0.000000048 37 1 0.000000038 -0.000000544 -0.000000177 38 1 -0.000000077 -0.000001267 -0.000000542 39 1 -0.000000653 -0.000001290 -0.000000931 40 1 -0.000000538 -0.000000568 -0.000000610 41 1 -0.000000293 0.000000067 -0.000000145 42 1 -0.000000050 0.000001102 0.000000394 43 1 0.000000295 0.000001438 0.000000735 44 1 0.000000657 0.000000490 0.000000607 45 1 0.000000549 0.000000012 0.000000349 46 1 -0.000000778 0.000000542 -0.000000272 47 1 -0.000000775 0.000001047 -0.000000068 48 1 -0.000000642 0.000001032 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000087 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= -4.87D-11 DEPred=-1.40D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00160 0.00236 0.00304 0.00380 0.00767 Eigenvalues --- 0.00876 0.01019 0.01428 0.01530 0.01654 Eigenvalues --- 0.01820 0.01901 0.02040 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02236 0.02242 0.02261 0.02266 0.02271 Eigenvalues --- 0.02285 0.02297 0.02300 0.02336 0.02355 Eigenvalues --- 0.02501 0.02520 0.02550 0.03205 0.04382 Eigenvalues --- 0.04645 0.04966 0.05186 0.05474 0.05531 Eigenvalues --- 0.05616 0.05986 0.06732 0.06751 0.07184 Eigenvalues --- 0.07566 0.08466 0.08555 0.09538 0.12643 Eigenvalues --- 0.15418 0.15812 0.15882 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16019 Eigenvalues --- 0.16028 0.16160 0.16298 0.17266 0.17454 Eigenvalues --- 0.18718 0.19424 0.21101 0.22033 0.22303 Eigenvalues --- 0.22711 0.23020 0.23341 0.23418 0.23728 Eigenvalues --- 0.24196 0.24523 0.24806 0.24970 0.24996 Eigenvalues --- 0.25094 0.25467 0.25749 0.25958 0.26481 Eigenvalues --- 0.27765 0.29409 0.29618 0.30230 0.30797 Eigenvalues --- 0.31907 0.33041 0.34018 0.34570 0.34674 Eigenvalues --- 0.34711 0.34941 0.34951 0.35086 0.35500 Eigenvalues --- 0.35538 0.35572 0.35596 0.35625 0.35690 Eigenvalues --- 0.35812 0.35944 0.36034 0.36269 0.36387 Eigenvalues --- 0.38947 0.40548 0.40784 0.42484 0.42800 Eigenvalues --- 0.43328 0.43671 0.46105 0.46148 0.46941 Eigenvalues --- 0.47062 0.47278 0.47395 0.47589 0.47866 Eigenvalues --- 0.48330 0.48630 0.50164 0.51875 0.52290 Eigenvalues --- 0.52720 0.53340 0.54003 0.56068 0.60140 Eigenvalues --- 0.65441 0.66937 1.30904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.71066795D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38711 0.61289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 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0.00000 1.85719 A18 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 0.00000 1.93359 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.305116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926412 6.673668 2 9 0 -1.989185 10.819260 2.821693 3 9 0 2.367810 9.375961 -0.054687 4 8 0 1.084456 8.418371 4.470079 5 7 0 1.125834 11.197550 5.089226 6 7 0 2.143363 10.918521 5.935412 7 7 0 2.702019 12.623213 4.566719 8 7 0 -0.492367 7.381518 6.489989 9 7 0 3.769350 4.254707 11.990059 10 6 0 3.060317 11.796700 5.583429 11 6 0 1.480097 12.213172 4.284135 12 6 0 -0.101810 10.427951 5.115952 13 6 0 -0.055074 9.191352 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369023 7.117979 3.443991 16 6 0 -1.478381 7.879586 5.803375 17 6 0 -2.193870 7.228634 8.034169 18 6 0 -0.874554 7.012706 7.765492 19 6 0 2.985411 4.722497 11.278584 20 6 0 0.121004 6.429782 8.682258 21 6 0 -0.114479 6.371314 10.060174 22 6 0 0.818212 5.810007 10.914142 23 6 0 2.013891 5.301827 10.397225 24 6 0 2.264414 5.361850 9.023745 25 6 0 1.322470 5.922333 8.177962 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179053 9.294859 1.966308 28 6 0 1.283541 9.734263 0.658467 29 6 0 0.320779 10.524763 0.057938 30 6 0 -0.791020 10.885648 0.808397 31 6 0 -0.892832 10.445732 2.114722 32 1 0 4.018910 11.848087 6.080574 33 1 0 0.824954 12.618498 3.526701 34 1 0 0.912619 7.973316 5.323013 35 1 0 -2.207694 8.974842 4.140724 36 1 0 -2.744138 7.002830 8.934775 37 1 0 -1.027571 6.782072 10.475291 38 1 0 0.628870 5.770790 11.980390 39 1 0 3.191685 4.967663 8.624579 40 1 0 1.511229 5.963501 7.112513 41 1 0 1.954039 8.677388 2.399039 42 1 0 0.441162 10.847261 -0.969011 43 1 0 -1.579465 11.502620 0.394529 44 1 0 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6.332803 9.531502 4.986545 5.953605 18 C 2.540037 6.338249 8.789374 4.083303 5.355078 19 C 8.187406 11.551456 12.266996 7.976770 9.148360 20 C 3.984808 7.620146 9.490117 4.756594 6.054021 21 C 4.699680 8.700250 10.839745 6.072648 7.038554 22 C 6.072287 9.922793 11.637547 6.957040 7.940396 23 C 6.758193 10.190945 11.223471 6.760752 7.982672 24 C 6.291555 9.292033 9.926818 5.609858 7.129671 25 C 4.977350 7.977253 8.988704 4.476076 6.116115 26 C 5.273592 2.369995 3.620765 2.360584 3.012923 27 C 6.427573 3.618454 2.346091 2.654439 3.657278 28 C 7.590286 4.070319 1.346332 4.037275 4.668801 29 C 7.835932 3.614001 2.350057 4.948442 5.139515 30 C 6.923997 2.343793 3.605867 4.797163 4.700756 31 C 5.610637 1.356952 4.059869 3.683418 3.672590 32 H 8.042963 6.912018 6.817548 4.792459 3.126637 33 H 6.810447 3.413747 5.071567 4.312583 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239722 35 H 2.847546 2.278040 6.220740 3.355054 4.117341 36 H 2.453638 7.246024 10.610099 6.049414 6.881904 37 H 4.423388 8.706386 11.363861 6.572725 7.289945 38 H 6.768910 10.780677 12.683227 7.976342 8.785490 39 H 7.115219 9.734274 9.769418 5.797213 7.455062 40 H 4.919305 7.364946 7.984195 3.631939 5.624721 41 H 6.569801 4.507247 2.584567 2.261077 3.778127 42 H 8.867534 4.502978 2.590885 5.991413 6.106858 43 H 7.360231 2.554600 4.506157 5.763608 5.426960 44 H 4.183810 2.295734 6.144390 3.359279 2.073743 45 H 3.538319 3.824623 6.766956 2.722056 2.044135 46 H 4.193656 4.642428 5.468621 2.623059 5.181059 47 H 3.433569 4.388199 6.569998 3.939740 5.961105 48 H 4.592872 3.472054 4.882125 3.366872 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432608 0.000000 9 N 9.149263 11.237307 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921154 0.000000 11 C 2.200627 1.319500 5.665800 11.311902 2.087752 12 C 2.439872 3.603095 3.364709 10.017393 3.477220 13 C 3.301296 4.419160 2.967135 9.999874 4.296951 14 C 4.615487 5.900660 2.476434 10.045381 5.733947 15 C 5.743532 6.938408 3.180579 10.374801 6.788717 16 C 4.729650 6.442597 1.300666 8.885578 5.999328 17 C 6.068908 8.068111 2.302819 7.749407 7.381046 18 C 5.264258 7.382534 1.381664 6.857067 6.567435 19 C 8.224916 10.370668 6.488141 1.157405 9.082111 20 C 5.637719 7.871333 2.467401 5.383580 6.859017 21 C 6.541300 8.786179 3.729548 4.825828 7.717214 22 C 7.255391 9.500436 4.874463 3.505107 8.323702 23 C 7.174385 9.384616 5.086545 2.591374 8.151749 24 C 6.358385 8.531353 4.254271 3.505655 7.340064 25 C 5.537580 7.736021 2.876127 4.827037 6.652811 26 C 4.022996 4.375546 4.426774 11.337371 4.657856 27 C 4.395448 4.489934 5.188276 11.514702 4.783506 28 C 5.476122 5.062860 6.534211 12.830034 5.627241 29 C 6.166163 5.513883 7.205031 13.913366 6.297138 30 C 5.907450 5.417143 6.681961 13.776644 6.201914 31 C 4.903028 4.865868 5.356561 12.553367 5.429957 32 H 2.098294 2.150995 6.361563 9.625161 1.081061 33 H 3.229553 2.145934 6.159738 12.257688 3.146797 34 H 3.250230 5.039393 1.919907 8.150980 4.393027 35 H 5.092199 6.131669 3.316636 10.936946 6.147863 36 H 6.943809 8.962659 3.345273 7.701459 8.240413 37 H 6.911986 9.107140 4.065515 5.629614 8.110958 38 H 8.082981 10.306123 5.830619 3.487293 9.118368 39 H 6.613873 8.678332 4.894427 3.488332 7.476737 40 H 5.131996 7.228472 2.532332 5.639995 6.226072 41 H 4.190997 4.563754 4.939641 10.716489 4.592853 42 H 7.111513 6.237771 8.277653 14.915633 7.120104 43 H 6.700896 6.082270 7.437735 14.683269 6.966976 44 H 3.266067 3.955198 4.073741 10.944530 4.121089 45 H 2.527302 4.182736 2.756272 9.189055 3.751297 46 H 5.641319 6.969593 3.005534 9.657306 6.671870 47 H 6.641893 7.926185 3.474335 10.554233 7.748350 48 H 6.090517 6.952427 4.187093 11.338874 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391024 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506939 2.481673 17 C 7.239227 4.809192 4.825265 3.916772 4.665013 18 C 6.686484 4.391024 4.274988 3.672852 4.350972 19 C 10.358499 8.947691 8.922361 8.919753 9.277946 20 C 7.391767 5.362232 5.284862 4.937153 5.489375 21 C 8.368548 6.395451 6.521918 6.142964 6.775342 22 C 9.240974 7.469327 7.586042 7.340182 7.892905 23 C 9.242375 7.658014 7.620099 7.538594 7.942921 24 C 8.367776 6.821675 6.596159 6.599914 6.886183 25 C 7.400094 5.630725 5.345067 5.240330 5.575319 26 C 3.313173 2.515603 1.525463 2.537329 2.997995 27 C 3.738918 3.583959 2.536365 3.621036 3.662655 28 C 4.396487 4.719065 3.806066 4.763654 4.651901 29 C 4.696327 5.076560 4.348409 5.118542 5.091852 30 C 4.359019 4.386288 3.844260 4.417084 4.634196 31 C 3.668923 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221942 6.637958 7.639065 33 H 1.080374 2.860613 3.598092 4.874939 5.922507 34 H 4.402009 2.664052 1.930563 2.481865 3.077047 35 H 4.909904 2.738128 2.163833 1.091722 2.153310 36 H 8.162125 5.770335 5.884800 4.952559 5.661529 37 H 8.609045 6.547670 6.810588 6.305275 7.047596 38 H 10.072796 8.327277 8.545049 8.269003 8.869984 39 H 8.617795 7.278209 6.938114 7.076296 7.229275 40 H 6.859962 5.149705 4.633937 4.619295 4.804865 41 H 4.034846 3.830483 2.733434 3.865116 3.816598 42 H 5.526359 6.123513 5.431217 6.168415 6.054659 43 H 4.999484 5.062630 4.689744 5.088637 5.344959 44 H 2.720247 1.089659 2.184908 2.813069 4.225127 45 H 3.297626 1.089279 2.176735 2.737724 4.183441 46 H 6.079804 4.222639 2.784073 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933603 3.763197 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288421 6.767349 27 C 4.877298 7.243261 6.561711 10.530333 7.377812 28 C 6.126836 8.530624 7.910376 11.865962 8.755130 29 C 6.576016 8.989337 8.553932 12.910052 9.549224 30 C 5.870152 8.219094 7.962903 12.722841 9.093086 31 C 4.531461 6.861652 6.611899 11.479223 7.764550 32 H 6.785723 7.984642 7.082785 8.880398 7.163830 33 H 5.739851 7.647300 7.230531 11.274134 8.085513 34 H 2.440576 4.189891 3.175289 7.094583 3.780698 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644136 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784573 4.022160 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290542 9.775030 6.920303 42 H 7.639173 10.054606 9.629458 13.928012 10.619021 43 H 6.510931 8.775452 8.659523 13.611423 9.864671 44 H 3.387555 5.160652 5.010417 9.858805 6.122902 45 H 2.569595 3.956146 3.547217 8.105839 4.479175 46 H 2.769333 4.791462 4.198197 8.597402 5.102191 47 H 2.685130 4.464743 4.392200 9.447993 5.588155 48 H 3.436935 5.698751 5.407208 10.257782 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025834 7.925226 6.718583 27 C 8.702356 9.609273 9.365982 8.151932 7.069593 28 C 10.082459 10.990686 10.724892 9.489889 8.430607 29 C 10.839064 11.846245 11.706688 10.527065 9.387254 30 C 10.316602 11.422689 11.445183 10.360501 9.133007 31 C 8.963086 10.091948 10.173921 9.140496 7.882359 32 H 7.932034 8.370558 8.093645 7.335652 6.839911 33 H 9.088240 10.046386 10.106995 9.216750 8.168254 34 H 5.105098 5.995793 5.839288 4.726788 3.539102 35 H 6.797042 8.065449 8.393844 7.543034 6.170831 36 H 2.929239 4.246299 5.260324 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140580 1.082823 41 H 8.263760 9.056431 8.681531 7.414571 6.433129 42 H 11.915777 12.912220 12.744279 11.544227 10.425868 43 H 11.040887 12.199056 12.305120 11.267114 10.007131 44 H 7.076797 8.229005 8.539951 7.771954 6.543465 45 H 5.409913 6.503086 6.797950 6.086240 4.904921 46 H 6.455306 7.445015 7.325347 6.172317 4.940654 47 H 6.782600 7.941489 8.097284 7.135715 5.821659 48 H 7.837348 8.942431 8.944961 7.838035 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626305 5.613461 6.430377 7.190237 7.201219 33 H 3.165545 3.688738 4.093395 4.082920 3.606011 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308996 8.318916 9.601052 10.029754 9.215691 37 H 8.331535 9.142543 10.508412 11.151100 10.504482 38 H 10.046119 10.630315 12.013478 12.839005 12.368965 39 H 8.149189 8.191941 9.477365 10.607111 10.581928 40 H 5.904991 6.139357 7.478315 8.484651 8.322845 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319639 3.649065 4.727846 5.433578 5.217388 47 H 4.007877 4.724285 5.633890 5.957079 5.405071 48 H 2.671970 3.194765 3.927384 4.236568 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466822 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023623 4.981178 0.000000 35 H 2.827908 7.126650 4.780189 3.483850 0.000000 36 H 7.860918 8.795555 8.574463 5.230539 5.211481 37 H 9.129057 8.393153 9.261675 5.632883 6.806443 38 H 11.022798 9.123252 10.880920 7.017998 8.931540 39 H 9.437731 7.382174 9.493422 5.012827 8.081815 40 H 7.130766 6.479329 7.590652 2.756809 5.632947 41 H 3.363415 5.279273 4.251918 3.182750 4.521279 42 H 3.383811 7.968599 4.847267 6.933354 6.052419 43 H 2.132497 7.987005 4.103281 6.554116 4.562709 44 H 2.800018 5.158784 2.677948 3.644742 2.561291 45 H 4.098950 4.602362 3.784039 2.559299 3.028776 46 H 4.242225 7.415053 6.259003 2.653797 3.060115 47 H 4.428845 8.596128 6.840317 3.881971 2.514163 48 H 3.069508 7.887974 5.750339 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292301 4.950952 2.470217 0.000000 41 H 8.221488 8.815218 10.099835 7.351950 5.456931 42 H 11.091022 12.233356 13.910168 11.583265 9.503009 43 H 9.723188 11.144951 13.113459 11.541372 9.239347 44 H 6.056312 7.087358 9.032843 8.286829 6.107799 45 H 4.864613 5.513138 7.318919 6.656109 4.598734 46 H 5.799015 6.885492 8.468985 6.399587 4.061892 47 H 5.351707 6.963015 8.869605 7.555409 5.164425 48 H 6.691913 8.110871 9.929654 8.105689 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513879 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490849 6.387298 6.050751 4.763297 4.411552 47 H 4.893553 6.870191 5.983267 4.909132 4.829105 48 H 3.557952 5.131631 4.544969 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515738159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000002 -0.000006 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3583. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2427 565. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000124 0.000000693 0.000000221 2 9 0.000000348 0.000001093 0.000000648 3 9 -0.000000433 0.000000433 -0.000000032 4 8 -0.000000186 0.000000014 -0.000000077 5 7 0.000000755 -0.000000128 0.000000296 6 7 0.000000690 -0.000000510 0.000000242 7 7 0.000000953 -0.000000502 0.000000420 8 7 -0.000000080 -0.000000096 0.000000004 9 7 -0.000000491 -0.000002100 -0.000001143 10 6 0.000000910 -0.000000894 0.000000365 11 6 0.000001040 -0.000000035 0.000000519 12 6 0.000000409 0.000000063 0.000000405 13 6 0.000000148 0.000000452 0.000000069 14 6 -0.000000239 0.000000530 0.000000197 15 6 -0.000000503 0.000000875 -0.000000041 16 6 -0.000000451 0.000000595 0.000000007 17 6 -0.000000156 0.000000295 0.000000091 18 6 -0.000000083 -0.000000037 -0.000000289 19 6 -0.000000370 -0.000001789 -0.000000910 20 6 -0.000000214 -0.000000530 -0.000000272 21 6 -0.000000106 -0.000000668 -0.000000410 22 6 -0.000000093 -0.000001119 -0.000000541 23 6 -0.000000401 -0.000001325 -0.000000759 24 6 -0.000000479 -0.000001180 -0.000000739 25 6 -0.000000484 -0.000000732 -0.000000557 26 6 -0.000000034 0.000000524 0.000000265 27 6 -0.000000199 0.000000402 0.000000031 28 6 -0.000000065 0.000000519 0.000000088 29 6 -0.000000076 0.000000965 0.000000369 30 6 0.000000147 0.000001135 0.000000506 31 6 0.000000174 0.000000935 0.000000570 32 1 0.000000998 -0.000001123 0.000000166 33 1 0.000000905 0.000000182 0.000000666 34 1 -0.000000158 -0.000000157 -0.000000156 35 1 -0.000000029 0.000000930 0.000000328 36 1 -0.000000036 0.000000243 0.000000059 37 1 0.000000062 -0.000000508 -0.000000170 38 1 -0.000000040 -0.000001243 -0.000000520 39 1 -0.000000655 -0.000001348 -0.000000920 40 1 -0.000000560 -0.000000602 -0.000000594 41 1 -0.000000276 0.000000081 -0.000000149 42 1 -0.000000053 0.000001106 0.000000393 43 1 0.000000288 0.000001429 0.000000723 44 1 0.000000656 0.000000495 0.000000596 45 1 0.000000574 0.000000024 0.000000366 46 1 -0.000000797 0.000000543 -0.000000281 47 1 -0.000000791 0.000001038 -0.000000064 48 1 -0.000000642 0.000001034 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000031 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= 2.86D-11 DEPred=-2.31D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00263 0.00309 0.00376 0.00715 Eigenvalues --- 0.00872 0.01014 0.01447 0.01504 0.01648 Eigenvalues --- 0.01819 0.01902 0.02054 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02231 Eigenvalues --- 0.02236 0.02241 0.02261 0.02266 0.02269 Eigenvalues --- 0.02286 0.02297 0.02302 0.02330 0.02356 Eigenvalues --- 0.02503 0.02522 0.02552 0.03201 0.04376 Eigenvalues --- 0.04637 0.04940 0.05172 0.05464 0.05524 Eigenvalues --- 0.05616 0.05998 0.06642 0.06743 0.07117 Eigenvalues --- 0.07338 0.08408 0.08563 0.09533 0.12644 Eigenvalues --- 0.15270 0.15743 0.15865 0.15983 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16019 Eigenvalues --- 0.16026 0.16150 0.16277 0.17244 0.17290 Eigenvalues --- 0.18730 0.19378 0.21181 0.22032 0.22214 Eigenvalues --- 0.22825 0.23044 0.23273 0.23358 0.23717 Eigenvalues --- 0.24192 0.24531 0.24814 0.24951 0.24994 Eigenvalues --- 0.25057 0.25309 0.25708 0.25917 0.26366 Eigenvalues --- 0.27690 0.29335 0.29593 0.30192 0.30810 Eigenvalues --- 0.31822 0.33046 0.34014 0.34563 0.34661 Eigenvalues --- 0.34708 0.34914 0.34939 0.35097 0.35498 Eigenvalues --- 0.35537 0.35570 0.35594 0.35616 0.35695 Eigenvalues --- 0.35815 0.35942 0.36023 0.36268 0.36352 Eigenvalues --- 0.38830 0.40444 0.40867 0.42460 0.42783 Eigenvalues --- 0.43254 0.43590 0.45949 0.46110 0.46932 Eigenvalues --- 0.47062 0.47271 0.47412 0.47588 0.47849 Eigenvalues --- 0.48292 0.48629 0.50148 0.51835 0.52263 Eigenvalues --- 0.52663 0.53361 0.54006 0.55983 0.60083 Eigenvalues --- 0.64964 0.66896 1.30845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.41039559D-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= 2.28920728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 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0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 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0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.846172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926430 6.673675 2 9 0 -1.989189 10.819253 2.821688 3 9 0 2.367816 9.375964 -0.054683 4 8 0 1.084458 8.418379 4.470083 5 7 0 1.125827 11.197556 5.089226 6 7 0 2.143350 10.918536 5.935422 7 7 0 2.702015 12.623216 4.566718 8 7 0 -0.492367 7.381516 6.489988 9 7 0 3.769347 4.254687 11.990050 10 6 0 3.060306 11.796712 5.583438 11 6 0 1.480095 12.213172 4.284129 12 6 0 -0.101816 10.427955 5.115950 13 6 0 -0.055075 9.191355 4.179760 14 6 0 -1.351209 8.339295 4.373915 15 6 0 -1.369014 7.117975 3.443995 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193865 7.228650 8.034175 18 6 0 -0.874551 7.012712 7.765494 19 6 0 2.985409 4.722481 11.278577 20 6 0 0.121005 6.429782 8.682258 21 6 0 -0.114472 6.371322 10.060175 22 6 0 0.818218 5.810010 10.914141 23 6 0 2.013890 5.301817 10.397220 24 6 0 2.264407 5.361831 9.023739 25 6 0 1.322463 5.922320 8.177958 26 6 0 0.069885 9.649343 2.730046 27 6 0 1.179055 9.294861 1.966311 28 6 0 1.283544 9.734263 0.658469 29 6 0 0.320781 10.524759 0.057937 30 6 0 -0.791021 10.885642 0.808394 31 6 0 -0.892834 10.445728 2.114719 32 1 0 4.018895 11.848104 6.080589 33 1 0 0.824958 12.618490 3.526686 34 1 0 0.912619 7.973320 5.323016 35 1 0 -2.207694 8.974836 4.140720 36 1 0 -2.744132 7.002853 8.934784 37 1 0 -1.027559 6.782091 10.475295 38 1 0 0.628882 5.770799 11.980390 39 1 0 3.191673 4.967634 8.624570 40 1 0 1.511218 5.963483 7.112508 41 1 0 1.954043 8.677394 2.399044 42 1 0 0.441164 10.847256 -0.969012 43 1 0 -1.579467 11.502611 0.394522 44 1 0 -0.929763 11.081037 4.841461 45 1 0 -0.239956 10.104691 6.146944 46 1 0 -0.486916 6.499187 3.616898 47 1 0 -2.260023 6.514178 3.627458 48 1 0 -1.377301 7.427934 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482044 3.871455 5.596475 2.847609 0.000000 6 N 5.977188 5.175237 6.189610 3.085329 1.352499 7 N 7.665674 5.320414 5.658063 4.506272 2.188582 8 N 2.551362 5.245469 7.415604 2.764323 4.375254 9 N 9.342020 12.661483 13.163106 9.005269 10.139675 10 C 7.254642 5.837816 6.174785 4.068989 2.084573 11 C 6.630341 4.014683 5.259571 3.819890 1.343563 12 C 4.117893 2.996487 5.825909 2.421319 1.449174 13 C 4.045197 2.869706 4.882108 1.407236 2.499300 14 C 2.847116 2.994432 5.875228 2.438847 3.849290 15 C 3.697774 3.804122 5.594922 2.960309 5.057074 16 C 1.734566 4.218177 7.165837 2.938725 4.277944 17 C 1.718387 6.332799 9.531501 4.986542 5.953595 18 C 2.540037 6.338249 8.789373 4.083302 5.355077 19 C 8.187407 11.551460 12.266992 7.976770 9.148372 20 C 3.984808 7.620148 9.490114 4.756593 6.054024 21 C 4.699681 8.700250 10.839740 6.072643 7.038552 22 C 6.072287 9.922794 11.637541 6.957036 7.940397 23 C 6.758192 10.190949 11.223467 6.760751 7.982681 24 C 6.291554 9.292038 9.926817 5.609861 7.129687 25 C 4.977350 7.977257 8.988703 4.476080 6.116130 26 C 5.273588 2.369995 3.620765 2.360584 3.012923 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139516 30 C 6.923994 2.343793 3.605867 4.797163 4.700757 31 C 5.610632 1.356952 4.059869 3.683418 3.672591 32 H 8.042945 6.912022 6.817558 4.792459 3.126637 33 H 6.810439 3.413751 5.071547 4.312572 2.133332 34 H 4.118741 4.772470 5.744967 0.977292 3.239724 35 H 2.847545 2.278040 6.220739 3.355054 4.117343 36 H 2.453639 7.246019 10.610098 6.049410 6.881892 37 H 4.423389 8.706384 11.363854 6.572718 7.289935 38 H 6.768911 10.780678 12.683220 7.976336 8.785488 39 H 7.115218 9.734280 9.769418 5.797219 7.455086 40 H 4.919303 7.364950 7.984197 3.631948 5.624742 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106858 43 H 7.360227 2.554600 4.506157 5.763608 5.426962 44 H 4.183797 2.295735 6.144390 3.359279 2.073744 45 H 3.538304 3.824623 6.766955 2.722055 2.044134 46 H 4.193664 4.642431 5.468624 2.623059 5.181058 47 H 3.433584 4.388199 6.569998 3.939739 5.961105 48 H 4.592880 3.472057 4.882124 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432610 0.000000 9 N 9.149277 11.237319 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921167 0.000000 11 C 2.200627 1.319500 5.665803 11.311913 2.087752 12 C 2.439872 3.603095 3.364714 10.017404 3.477220 13 C 3.301299 4.419157 2.967136 9.999877 4.296952 14 C 4.615489 5.900659 2.476432 10.045379 5.733947 15 C 5.743534 6.938405 3.180572 10.374788 6.788717 16 C 4.729647 6.442594 1.300667 8.885577 5.999325 17 C 6.068893 8.068100 2.302819 7.749407 7.381031 18 C 5.264253 7.382530 1.381664 6.857067 6.567430 19 C 8.224929 10.370679 6.488141 1.157405 9.082123 20 C 5.637721 7.871334 2.467401 5.383580 6.859017 21 C 6.541292 8.786174 3.729548 4.825828 7.717204 22 C 7.255388 9.500434 4.874463 3.505107 8.323698 23 C 7.174395 9.384624 5.086545 2.591374 8.151757 24 C 6.358406 8.531368 4.254271 3.505655 7.340083 25 C 5.537598 7.736034 2.876126 4.827037 6.652827 26 C 4.023002 4.375545 4.426774 11.337372 4.657860 27 C 4.395455 4.489929 5.188276 11.514700 4.783511 28 C 5.476130 5.062857 6.534210 12.830031 5.627247 29 C 6.166170 5.513883 7.205031 13.913365 6.297145 30 C 5.907456 5.417145 6.681962 13.776645 6.201920 31 C 4.903033 4.865870 5.356561 12.553369 5.429962 32 H 2.098294 2.150995 6.361565 9.625175 1.081061 33 H 3.229553 2.145934 6.159741 12.257698 3.146797 34 H 3.250236 5.039390 1.919907 8.150980 4.393029 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943791 8.962645 3.345273 7.701459 8.240395 37 H 6.911967 9.107126 4.065515 5.629614 8.110939 38 H 8.082973 10.306117 5.830619 3.487293 9.118358 39 H 6.613904 8.678356 4.894427 3.488332 7.476767 40 H 5.132025 7.228492 2.532331 5.639996 6.226098 41 H 4.191005 4.563747 4.939640 10.716485 4.592856 42 H 7.111521 6.237771 8.277652 14.915631 7.120111 43 H 6.700901 6.082274 7.437736 14.683272 6.966982 44 H 3.266065 3.955200 4.073747 10.944542 4.121089 45 H 2.527298 4.182735 2.756279 9.189067 3.751294 46 H 5.641321 6.969589 3.005525 9.657289 6.671869 47 H 6.641894 7.926182 3.474328 10.554219 7.748350 48 H 6.090519 6.952424 4.187087 11.338860 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391020 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897820 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976853 2.526392 1.506938 2.481673 17 C 7.239219 4.809185 4.825262 3.916772 4.665017 18 C 6.686483 4.391024 4.274988 3.672851 4.350969 19 C 10.358509 8.947701 8.922364 8.919751 9.277934 20 C 7.391770 5.362237 5.284863 4.937152 5.489368 21 C 8.368546 6.395450 6.521916 6.142962 6.775338 22 C 9.240975 7.469330 7.586041 7.340181 7.892898 23 C 9.242383 7.658023 7.620101 7.538592 7.942910 24 C 8.367790 6.821688 6.596164 6.599912 6.886170 25 C 7.400106 5.630738 5.345071 5.240328 5.575307 26 C 3.313169 2.515603 1.525463 2.537329 2.997995 27 C 3.738909 3.583959 2.536365 3.621036 3.662655 28 C 4.396480 4.719065 3.806066 4.763654 4.651901 29 C 4.696323 5.076560 4.348408 5.118541 5.091853 30 C 4.359018 4.386288 3.844260 4.417084 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639065 33 H 1.080374 2.860614 3.598085 4.874937 5.922501 34 H 4.402006 2.664054 1.930563 2.481864 3.077041 35 H 4.909906 2.738130 2.163833 1.091722 2.153310 36 H 8.162114 5.770325 5.884796 4.952559 5.661534 37 H 8.609037 6.547664 6.810583 6.305274 7.047595 38 H 10.072794 8.327278 8.545047 8.269002 8.869978 39 H 8.617815 7.278226 6.938121 7.076294 7.229259 40 H 6.859979 5.149722 4.633945 4.619293 4.804849 41 H 4.034836 3.830483 2.733434 3.865115 3.816598 42 H 5.526355 6.123513 5.431217 6.168415 6.054661 43 H 4.999486 5.062630 4.689744 5.088637 5.344961 44 H 2.720251 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079799 4.222639 2.784074 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884016 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288422 6.767348 27 C 4.877297 7.243258 6.561710 10.530331 7.377811 28 C 6.126836 8.530622 7.910375 11.865959 8.755129 29 C 6.576015 8.989335 8.553931 12.910051 9.549223 30 C 5.870151 8.219092 7.962902 12.722842 9.093086 31 C 4.531459 6.861649 6.611898 11.479225 7.764551 32 H 6.785720 7.984625 7.082778 8.880409 7.163828 33 H 5.739849 7.647295 7.230531 11.274144 8.085516 34 H 2.440575 4.189888 3.175287 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784572 4.022158 2.686851 4.590148 2.148079 41 H 4.899745 7.145537 6.290540 9.775026 6.920300 42 H 7.639172 10.054604 9.629457 13.928011 10.619020 43 H 6.510930 8.775449 8.659522 13.611425 9.864672 44 H 3.387555 5.160645 5.010418 9.858816 6.122907 45 H 2.569593 3.956136 3.547218 8.105851 4.479181 46 H 2.769332 4.791464 4.198192 8.597385 5.102181 47 H 2.685132 4.464750 4.392198 9.447981 5.588149 48 H 3.436934 5.698755 5.407205 10.257770 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025835 7.925229 6.718586 27 C 8.702352 9.609269 9.365981 8.151933 7.069594 28 C 10.082455 10.990682 10.724890 9.489889 8.430607 29 C 10.839061 11.846242 11.706687 10.527065 9.387255 30 C 10.316601 11.422688 11.445183 10.360503 9.133009 31 C 8.963085 10.091947 10.173922 9.140499 7.882362 32 H 7.932022 8.370551 8.093653 7.335673 6.839928 33 H 9.088240 10.046389 10.107003 9.216762 8.168264 34 H 5.105094 5.995790 5.839288 4.726791 3.539106 35 H 6.797044 8.065451 8.393845 7.543034 6.170831 36 H 2.929240 4.246300 5.260324 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263754 9.056426 8.681527 7.414570 6.433130 42 H 11.915774 12.912217 12.744277 11.544227 10.425869 43 H 11.040886 12.199056 12.305122 11.267116 10.007133 44 H 7.076799 8.229009 8.539961 7.771967 6.543477 45 H 5.409914 6.503090 6.797961 6.086255 4.904936 46 H 6.455298 7.445004 7.325332 6.172299 4.940637 47 H 6.782598 7.941483 8.097273 7.135700 5.821645 48 H 7.837344 8.942423 8.944949 7.838021 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626311 5.613468 6.430386 7.190246 7.201227 33 H 3.165534 3.688721 4.093377 4.082906 3.606003 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308992 8.318913 9.601050 10.029752 9.215688 37 H 8.331530 9.142537 10.508406 11.151096 10.504478 38 H 10.046116 10.630310 12.013473 12.839001 12.368963 39 H 8.149194 8.191944 9.477366 10.607113 10.581931 40 H 5.904996 6.139362 7.478318 8.484654 8.322849 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649068 4.727848 5.433582 5.217391 47 H 4.007877 4.724285 5.633889 5.957079 5.405071 48 H 2.671970 3.194763 3.927383 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466828 0.000000 33 H 3.108915 4.161388 0.000000 34 H 4.434594 5.023626 4.981173 0.000000 35 H 2.827907 7.126652 4.780191 3.483850 0.000000 36 H 7.860914 8.795534 8.574457 5.230535 5.211481 37 H 9.129053 8.393130 9.261671 5.632876 6.806445 38 H 11.022796 9.123238 10.880921 7.017994 8.931542 39 H 9.437736 7.382208 9.493437 5.012833 8.081815 40 H 7.130770 6.479357 7.590665 2.756819 5.632946 41 H 3.363415 5.279279 4.251900 3.182749 4.521279 42 H 3.383811 7.968609 4.847254 6.933354 6.052418 43 H 2.132497 7.987013 4.103278 6.554115 4.562708 44 H 2.800018 5.158783 2.677955 3.644745 2.561295 45 H 4.098949 4.602359 3.784043 2.559302 3.028778 46 H 4.242228 7.415054 6.258995 2.653791 3.060115 47 H 4.428845 8.596129 6.840313 3.881967 2.514162 48 H 3.069510 7.887975 5.750331 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221486 8.815211 10.099828 7.351953 5.456935 42 H 11.091020 12.233351 13.910164 11.583267 9.503011 43 H 9.723185 11.144949 13.113459 11.541376 9.239350 44 H 6.056303 7.087354 9.032846 8.286847 6.107814 45 H 4.864602 5.513132 7.318921 6.656130 4.598753 46 H 5.799018 6.885488 8.468976 6.399566 4.061872 47 H 5.351716 6.963017 8.869602 7.555389 5.164406 48 H 6.691918 8.110870 9.929648 8.105672 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490850 6.387301 6.050754 4.763299 4.411551 47 H 4.893552 6.870191 5.983268 4.909134 4.829105 48 H 3.557949 5.131632 4.544972 4.417826 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517374514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000010 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1103 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000027 0.000000669 0.000000279 2 9 0.000000379 0.000001101 0.000000659 3 9 -0.000000390 0.000000406 -0.000000052 4 8 -0.000000094 -0.000000020 -0.000000122 5 7 0.000000722 -0.000000146 0.000000388 6 7 0.000000658 -0.000000671 0.000000129 7 7 0.000001012 -0.000000507 0.000000500 8 7 -0.000000164 0.000000059 -0.000000082 9 7 -0.000000497 -0.000002088 -0.000001145 10 6 0.000000963 -0.000000693 0.000000250 11 6 0.000000934 -0.000000160 0.000000587 12 6 0.000000539 0.000000251 0.000000403 13 6 0.000000009 0.000000268 0.000000204 14 6 -0.000000154 0.000000689 0.000000143 15 6 -0.000000621 0.000000831 -0.000000049 16 6 -0.000000158 0.000000426 0.000000124 17 6 -0.000000123 0.000000253 0.000000049 18 6 -0.000000173 -0.000000050 -0.000000219 19 6 -0.000000390 -0.000001786 -0.000000923 20 6 -0.000000231 -0.000000512 -0.000000314 21 6 -0.000000117 -0.000000707 -0.000000317 22 6 -0.000000190 -0.000001087 -0.000000550 23 6 -0.000000322 -0.000001348 -0.000000803 24 6 -0.000000480 -0.000001163 -0.000000731 25 6 -0.000000404 -0.000000733 -0.000000571 26 6 -0.000000002 0.000000564 0.000000242 27 6 -0.000000084 0.000000347 -0.000000019 28 6 -0.000000198 0.000000604 0.000000064 29 6 -0.000000038 0.000000947 0.000000396 30 6 0.000000190 0.000001115 0.000000530 31 6 0.000000053 0.000001017 0.000000421 32 1 0.000001001 -0.000001148 0.000000182 33 1 0.000000919 0.000000211 0.000000670 34 1 -0.000000197 -0.000000149 -0.000000132 35 1 -0.000000015 0.000000961 0.000000346 36 1 -0.000000049 0.000000251 0.000000053 37 1 0.000000069 -0.000000530 -0.000000162 38 1 -0.000000059 -0.000001248 -0.000000506 39 1 -0.000000646 -0.000001329 -0.000000934 40 1 -0.000000531 -0.000000608 -0.000000581 41 1 -0.000000297 0.000000077 -0.000000141 42 1 -0.000000056 0.000001100 0.000000407 43 1 0.000000291 0.000001424 0.000000745 44 1 0.000000617 0.000000469 0.000000575 45 1 0.000000512 0.000000019 0.000000354 46 1 -0.000000755 0.000000550 -0.000000261 47 1 -0.000000765 0.000001048 -0.000000067 48 1 -0.000000642 0.000001027 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000036 Search for a local minimum. Step number 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 44 DE= 1.36D-12 DEPred=-2.85D-12 R=-4.79D-01 Trust test=-4.79D-01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00217 0.00233 0.00304 0.00378 0.00744 Eigenvalues --- 0.00877 0.01013 0.01441 0.01510 0.01649 Eigenvalues --- 0.01819 0.01901 0.02043 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02237 0.02242 0.02261 0.02266 0.02269 Eigenvalues --- 0.02285 0.02296 0.02301 0.02329 0.02355 Eigenvalues --- 0.02503 0.02520 0.02552 0.03204 0.04382 Eigenvalues --- 0.04640 0.04945 0.05177 0.05464 0.05525 Eigenvalues --- 0.05613 0.05995 0.06705 0.06747 0.07174 Eigenvalues --- 0.07424 0.08428 0.08554 0.09524 0.12636 Eigenvalues --- 0.15278 0.15785 0.15871 0.15987 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16026 0.16151 0.16267 0.17263 0.17340 Eigenvalues --- 0.18723 0.19394 0.21204 0.22033 0.22272 Eigenvalues --- 0.22772 0.23030 0.23334 0.23372 0.23728 Eigenvalues --- 0.24194 0.24520 0.24813 0.24975 0.24994 Eigenvalues --- 0.25080 0.25555 0.25719 0.25940 0.26560 Eigenvalues --- 0.27735 0.29358 0.29589 0.30188 0.30806 Eigenvalues --- 0.31836 0.33051 0.33997 0.34562 0.34663 Eigenvalues --- 0.34710 0.34933 0.34946 0.35099 0.35497 Eigenvalues --- 0.35538 0.35570 0.35596 0.35615 0.35697 Eigenvalues --- 0.35818 0.35943 0.36028 0.36264 0.36356 Eigenvalues --- 0.38906 0.40513 0.40865 0.42465 0.42789 Eigenvalues --- 0.43297 0.43668 0.46033 0.46115 0.46935 Eigenvalues --- 0.47061 0.47276 0.47428 0.47561 0.47861 Eigenvalues --- 0.48321 0.48631 0.50044 0.51751 0.52265 Eigenvalues --- 0.52694 0.53373 0.54006 0.56036 0.60098 Eigenvalues --- 0.65048 0.66908 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.29339437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17125847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 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2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 -0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 -0.00000 2.14055 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11344 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27112 0.00000 0.00000 -0.00002 -0.00002 1.27110 D6 -0.83632 -0.00000 0.00000 -0.00002 -0.00002 -0.83633 D7 -2.93514 0.00000 0.00000 -0.00002 -0.00002 -2.93516 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 0.00000 0.00000 0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 -0.00000 -0.00000 -3.11614 D13 0.03453 0.00000 0.00000 -0.00000 -0.00000 0.03452 D14 -1.55921 0.00000 0.00000 0.00002 0.00002 -1.55919 D15 2.58163 0.00000 0.00000 0.00002 0.00002 2.58165 D16 0.54201 0.00000 0.00000 0.00002 0.00002 0.54203 D17 1.55271 0.00000 0.00000 0.00002 0.00002 1.55274 D18 -0.58963 0.00000 0.00000 0.00003 0.00003 -0.58961 D19 -2.62926 0.00000 0.00000 0.00003 0.00003 -2.62923 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92709 0.00000 0.00000 0.00001 0.00001 0.92709 D31 3.04217 -0.00000 0.00000 0.00001 0.00001 3.04218 D32 -1.12243 -0.00000 0.00000 0.00001 0.00001 -1.12242 D33 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D34 -1.11526 0.00000 0.00000 0.00000 0.00000 -1.11526 D35 1.00332 0.00000 0.00000 0.00000 0.00000 1.00333 D36 -1.14006 0.00000 0.00000 0.00000 0.00000 -1.14005 D37 0.97503 0.00000 0.00000 0.00000 0.00000 0.97503 D38 3.09361 0.00000 0.00000 0.00000 0.00000 3.09362 D39 -1.05514 0.00000 0.00000 -0.00000 -0.00000 -1.05515 D40 1.07474 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D41 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 -1.07949 0.00000 0.00000 -0.00000 -0.00000 -1.07950 D48 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0.00000 0.00003 0.00003 1.36672 D67 0.32601 0.00000 0.00000 0.00004 0.00004 0.32605 D68 -2.84694 0.00000 0.00000 0.00003 0.00003 -2.84690 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84397 0.00000 0.00000 0.00001 0.00001 2.84399 D74 -0.29930 0.00000 0.00000 0.00002 0.00002 -0.29929 D75 -0.31126 0.00000 0.00000 0.00002 0.00002 -0.31124 D76 2.82865 0.00000 0.00000 0.00002 0.00002 2.82867 D77 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D78 -0.02951 0.00000 0.00000 0.00000 0.00000 -0.02951 D79 -0.01027 -0.00000 0.00000 0.00000 0.00000 -0.01027 D80 3.11375 0.00000 0.00000 0.00000 0.00000 3.11375 D81 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D82 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D83 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D84 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11766 0.00000 0.00000 -0.00000 -0.00000 -3.11766 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00591 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D92 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D95 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.756409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978097 7.926382 6.673657 2 9 0 -1.989176 10.819275 2.821704 3 9 0 2.367797 9.375949 -0.054696 4 8 0 1.084452 8.418356 4.470071 5 7 0 1.125850 11.197537 5.089224 6 7 0 2.143389 10.918494 5.935393 7 7 0 2.702031 12.623205 4.566718 8 7 0 -0.492369 7.381523 6.489991 9 7 0 3.769357 4.254746 11.990075 10 6 0 3.060340 11.796677 5.583412 11 6 0 1.480105 12.213171 4.284144 12 6 0 -0.101797 10.427943 5.115956 13 6 0 -0.055073 9.191347 4.179758 14 6 0 -1.351216 8.339301 4.373915 15 6 0 -1.369041 7.117988 3.443985 16 6 0 -1.478385 7.879582 5.803374 17 6 0 -2.193880 7.228605 8.034158 18 6 0 -0.874559 7.012697 7.765489 19 6 0 2.985416 4.722528 11.278596 20 6 0 0.121001 6.429783 8.682258 21 6 0 -0.114498 6.371289 10.060170 22 6 0 0.818196 5.809992 10.914142 23 6 0 2.013894 5.301848 10.397233 24 6 0 2.264433 5.361896 9.023757 25 6 0 1.322485 5.922369 8.177970 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179046 9.294851 1.966303 28 6 0 1.283533 9.734258 0.658463 29 6 0 0.320776 10.524767 0.057940 30 6 0 -0.791018 10.885660 0.808404 31 6 0 -0.892829 10.445741 2.114728 32 1 0 4.018939 11.848054 6.080546 33 1 0 0.824953 12.618508 3.526724 34 1 0 0.912617 7.973307 5.323009 35 1 0 -2.207694 8.974853 4.140731 36 1 0 -2.744151 7.002788 8.934759 37 1 0 -1.027605 6.782019 10.475283 38 1 0 0.628842 5.770754 11.980388 39 1 0 3.191718 4.967737 8.624597 40 1 0 1.511257 5.963556 7.112524 41 1 0 1.954029 8.677372 2.399030 42 1 0 0.441158 10.847268 -0.969008 43 1 0 -1.579459 11.502640 0.394540 44 1 0 -0.929741 11.081032 4.841477 45 1 0 -0.239933 10.104674 6.146948 46 1 0 -0.486948 6.499190 3.616877 47 1 0 -2.260055 6.514199 3.627452 48 1 0 -1.377334 7.427956 2.397740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917758 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647810 4.234232 4.799736 0.000000 5 N 5.482085 3.871449 5.596475 2.847614 0.000000 6 N 5.977239 5.175230 6.189586 3.085321 1.352499 7 N 7.665715 5.320400 5.658078 4.506290 2.188582 8 N 2.551362 5.245465 7.415606 2.764320 4.375242 9 N 9.342020 12.661468 13.163115 9.005267 10.139636 10 C 7.254691 5.837804 6.174771 4.068994 2.084573 11 C 6.630376 4.014671 5.259597 3.819911 1.343563 12 C 4.117930 2.996487 5.825910 2.421321 1.449174 13 C 4.045211 2.869707 4.882109 1.407237 2.499301 14 C 2.847114 2.994433 5.875227 2.438847 3.849290 15 C 3.697749 3.804120 5.594919 2.960311 5.057075 16 C 1.734566 4.218182 7.165836 2.938726 4.277951 17 C 1.718386 6.332811 9.531503 4.986551 5.953626 18 C 2.540037 6.338250 8.789376 4.083306 5.355082 19 C 8.187407 11.551447 12.267000 7.976768 9.148336 20 C 3.984808 7.620144 9.490119 4.756594 6.054015 21 C 4.699679 8.700253 10.839755 6.072659 7.038568 22 C 6.072286 9.922793 11.637557 6.957048 7.940401 23 C 6.758193 10.190938 11.223475 6.760751 7.982652 24 C 6.291556 9.292021 9.926814 5.609846 7.129630 25 C 4.977352 7.977241 8.988698 4.476062 6.116078 26 C 5.273599 2.369995 3.620765 2.360584 3.012921 27 C 6.427576 3.618454 2.346091 2.654438 3.657277 28 C 7.590288 4.070320 1.346332 4.037274 4.668800 29 C 7.835935 3.614001 2.350057 4.948441 5.139512 30 C 6.924004 2.343793 3.605867 4.797163 4.700752 31 C 5.610646 1.356952 4.059869 3.683418 3.672586 32 H 8.042997 6.912010 6.817533 4.792459 3.126636 33 H 6.810465 3.413739 5.071600 4.312600 2.133332 34 H 4.118751 4.772469 5.744969 0.977292 3.239719 35 H 2.847548 2.278042 6.220740 3.355053 4.117339 36 H 2.453638 7.246034 10.610100 6.049420 6.881930 37 H 4.423386 8.706396 11.363876 6.572744 7.289979 38 H 6.768908 10.780680 12.683242 7.976355 8.785506 39 H 7.115221 9.734256 9.769407 5.797192 7.455003 40 H 4.919308 7.364929 7.984180 3.631910 5.624663 41 H 6.569802 4.507247 2.584567 2.261075 3.778128 42 H 8.867537 4.502978 2.590885 5.991412 6.106855 43 H 7.360239 2.554600 4.506157 5.763608 5.426955 44 H 4.183834 2.295735 6.144393 3.359280 2.073742 45 H 3.538350 3.824625 6.766956 2.722055 2.044136 46 H 4.193639 4.642427 5.468616 2.623059 5.181060 47 H 3.433543 4.388198 6.569995 3.939740 5.961105 48 H 4.592857 3.472052 4.882123 3.366873 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445781 6.432605 0.000000 9 N 9.149234 11.237282 7.628235 0.000000 10 C 1.317533 1.358382 5.739095 9.921126 0.000000 11 C 2.200627 1.319500 5.665795 11.311877 2.087752 12 C 2.439873 3.603094 3.364698 10.017370 3.477220 13 C 3.301292 4.419164 2.967131 9.999867 4.296951 14 C 4.615487 5.900663 2.476435 10.045384 5.733948 15 C 5.743529 6.938413 3.180590 10.374823 6.788718 16 C 4.729658 6.442604 1.300666 8.885578 5.999336 17 C 6.068937 8.068134 2.302819 7.749407 7.381075 18 C 5.264267 7.382542 1.381665 6.857068 6.567446 19 C 8.224890 10.370647 6.488142 1.157405 9.082088 20 C 5.637717 7.871332 2.467401 5.383580 6.859017 21 C 6.541324 8.786200 3.729550 4.825828 7.717240 22 C 7.255403 9.500447 4.874465 3.505107 8.323719 23 C 7.174364 9.384600 5.086546 2.591374 8.151732 24 C 6.358335 8.531313 4.254271 3.505655 7.340017 25 C 5.537536 7.735987 2.876126 4.827038 6.652771 26 C 4.022987 4.375549 4.426772 11.337367 4.657851 27 C 4.395435 4.489942 5.188275 11.514702 4.783500 28 C 5.476109 5.062866 6.534211 12.830035 5.627232 29 C 6.166150 5.513882 7.205031 13.913365 6.297127 30 C 5.907439 5.417137 6.681960 13.776639 6.201904 31 C 4.903019 4.865863 5.356559 12.553361 5.429949 32 H 2.098294 2.150995 6.361560 9.625131 1.081061 33 H 3.229553 2.145934 6.159733 12.257665 3.146797 34 H 3.250222 5.039398 1.919907 8.150977 4.393026 35 H 5.092198 6.131667 3.316634 10.936945 6.147862 36 H 6.943846 8.962688 3.345274 7.701460 8.240450 37 H 6.912035 9.107183 4.065518 5.629614 8.111010 38 H 8.083009 10.306148 5.830621 3.487293 9.118400 39 H 6.613798 8.678270 4.894426 3.488332 7.476662 40 H 5.131923 7.228416 2.532330 5.639995 6.226005 41 H 4.190984 4.563768 4.939641 10.716491 4.592850 42 H 7.111500 6.237770 8.277652 14.915633 7.120092 43 H 6.700886 6.082260 7.437734 14.683263 6.966964 44 H 3.266069 3.955194 4.073728 10.944504 4.121088 45 H 2.527307 4.182735 2.756258 9.189026 3.751299 46 H 5.641316 6.969602 3.005549 9.657335 6.671872 47 H 6.641892 7.926189 3.474348 10.554260 7.748352 48 H 6.090512 6.952431 4.187103 11.338896 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391030 1.551715 0.000000 14 C 4.799094 2.544425 1.563222 0.000000 15 C 5.897829 3.918826 2.562556 1.535152 0.000000 16 C 5.462665 2.976857 2.526394 1.506939 2.481672 17 C 7.239244 4.809208 4.825272 3.916772 4.665006 18 C 6.686488 4.391024 4.274989 3.672853 4.350977 19 C 10.358477 8.947669 8.922355 8.919755 9.277966 20 C 7.391762 5.362223 5.284860 4.937155 5.489386 21 C 8.368561 6.395456 6.521925 6.142967 6.775349 22 C 9.240979 7.469326 7.586046 7.340185 7.892915 23 C 9.242358 7.657995 7.620094 7.538597 7.942939 24 C 8.367740 6.821641 6.596145 6.599915 6.886207 25 C 7.400062 5.630693 5.345052 5.240331 5.575342 26 C 3.313180 2.515603 1.525463 2.537329 2.997994 27 C 3.738932 3.583960 2.536365 3.621035 3.662653 28 C 4.396500 4.719066 3.806066 4.763653 4.651898 29 C 4.696334 5.076561 4.348409 5.118541 5.091849 30 C 4.359019 4.386289 3.844261 4.417085 4.634194 31 C 3.668922 3.103775 2.557281 3.122681 3.614919 32 H 3.131461 4.464035 5.221940 6.637959 7.639065 33 H 1.080374 2.860612 3.598102 4.874942 5.922515 34 H 4.402014 2.664046 1.930561 2.481868 3.077055 35 H 4.909901 2.738127 2.163832 1.091722 2.153310 36 H 8.162147 5.770354 5.884808 4.952558 5.661519 37 H 8.609078 6.547692 6.810603 6.305279 7.047596 38 H 10.072812 8.327284 8.545058 8.269007 8.869991 39 H 8.617741 7.278163 6.938093 7.076297 7.229305 40 H 6.859911 5.149658 4.633912 4.619296 4.804895 41 H 4.034864 3.830484 2.733433 3.865114 3.816596 42 H 5.526365 6.123514 5.431217 6.168414 6.054656 43 H 4.999480 5.062630 4.689744 5.088638 5.344957 44 H 2.720242 1.089659 2.184908 2.813067 4.225125 45 H 3.297624 1.089279 2.176735 2.737725 4.183443 46 H 6.079812 4.222639 2.784073 2.169349 1.091280 47 H 6.848234 4.710744 3.511994 2.171219 1.091845 48 H 5.884025 4.244480 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771728 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398334 26 C 3.869693 6.254454 5.761905 10.288417 6.767348 27 C 4.877298 7.243263 6.561713 10.530333 7.377813 28 C 6.126836 8.530626 7.910378 11.865963 8.755132 29 C 6.576017 8.989340 8.553933 12.910051 9.549224 30 C 5.870153 8.219099 7.962904 12.722836 9.093085 31 C 4.531463 6.861658 6.611900 11.479217 7.764549 32 H 6.785732 7.984675 7.082798 8.880373 7.163832 33 H 5.739854 7.647312 7.230531 11.274113 8.085506 34 H 2.440579 4.189897 3.175292 7.094581 3.780698 35 H 2.120352 4.267124 4.331995 9.797948 5.703129 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742030 2.723898 4.581610 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784573 4.022163 2.686853 4.590147 2.148079 41 H 4.899744 7.145540 6.290543 9.775032 6.920304 42 H 7.639173 10.054608 9.629459 13.928012 10.619022 43 H 6.510933 8.775457 8.659524 13.611417 9.864670 44 H 3.387556 5.160664 5.010413 9.858780 6.122890 45 H 2.569599 3.956165 3.547217 8.105812 4.479163 46 H 2.769332 4.791455 4.198204 8.597429 5.102207 47 H 2.685129 4.464730 4.392204 9.448019 5.588168 48 H 3.436934 5.698745 5.407213 10.257803 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070833 9.025832 7.925215 6.718572 27 C 8.702365 9.609281 9.365983 8.151924 7.069584 28 C 10.082468 10.990694 10.724894 9.489883 8.430600 29 C 10.839071 11.846251 11.706687 10.527057 9.387246 30 C 10.316608 11.422693 11.445179 10.360491 9.132998 31 C 8.963092 10.091951 10.173916 9.140485 7.882348 32 H 7.932066 8.370580 8.093628 7.335601 6.839868 33 H 9.088248 10.046387 10.106978 9.216719 8.168226 34 H 5.105108 5.995800 5.839286 4.726776 3.539088 35 H 6.797042 8.065448 8.393843 7.543032 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867326 3.388188 2.140579 1.082823 41 H 8.263770 9.056441 8.681533 7.414563 6.433121 42 H 11.915785 12.912226 12.744279 11.544220 10.425862 43 H 11.040891 12.199058 12.305116 11.267104 10.007122 44 H 7.076798 8.228999 8.539929 7.771920 6.543433 45 H 5.409918 6.503082 6.797926 6.086200 4.904883 46 H 6.455317 7.445031 7.325372 6.172349 4.940683 47 H 6.782603 7.941498 8.097307 7.135748 5.821690 48 H 7.837355 8.942441 8.944979 7.838059 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626297 5.613451 6.430363 7.190221 7.201205 33 H 3.165561 3.688765 4.093424 4.082941 3.606021 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762667 4.037393 4.989144 5.046244 4.094210 36 H 7.309002 8.318919 9.601055 10.029758 9.215697 37 H 8.331549 9.142558 10.508427 11.151114 10.504494 38 H 10.046128 10.630328 12.013491 12.839015 12.368972 39 H 8.149172 8.191926 9.477351 10.607097 10.581912 40 H 5.904971 6.139339 7.478299 8.484636 8.322830 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920365 4.975484 4.040184 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319636 3.649062 4.727841 5.433574 5.217384 47 H 4.007876 4.724283 5.633887 5.957076 5.405069 48 H 2.671969 3.194763 3.927381 4.236565 3.850386 31 32 33 34 35 31 C 0.000000 32 H 6.466812 0.000000 33 H 3.108927 4.161388 0.000000 34 H 4.434595 5.023620 4.981186 0.000000 35 H 2.827909 7.126649 4.780186 3.483851 0.000000 36 H 7.860925 8.795597 8.574478 5.230545 5.211481 37 H 9.129069 8.393214 9.261698 5.632900 6.806444 38 H 11.022804 9.123293 10.880930 7.018009 8.931540 39 H 9.437714 7.382090 9.493376 5.012807 8.081812 40 H 7.130749 6.479256 7.590610 2.756780 5.632945 41 H 3.363415 5.279264 4.251948 3.182750 4.521279 42 H 3.383811 7.968582 4.847288 6.933355 6.052420 43 H 2.132497 7.986991 4.103283 6.554116 4.562711 44 H 2.800020 5.158784 2.677940 3.644737 2.561288 45 H 4.098951 4.602366 3.784035 2.559292 3.028777 46 H 4.242223 7.415054 6.259015 2.653807 3.060115 47 H 4.428844 8.596129 6.840322 3.881978 2.514163 48 H 3.069506 7.887970 5.750348 3.754794 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815235 10.099850 7.351935 5.456911 42 H 11.091025 12.233369 13.910179 11.583252 9.502996 43 H 9.723195 11.144962 13.113465 11.541357 9.239333 44 H 6.056329 7.087374 9.032844 8.286785 6.107756 45 H 4.864637 5.513161 7.318924 6.656057 4.598680 46 H 5.799005 6.885495 8.468998 6.399625 4.061931 47 H 5.351690 6.963006 8.869609 7.555451 5.164468 48 H 6.691904 8.110872 9.929662 8.105718 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974592 4.513882 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490845 6.387292 6.050747 4.763296 4.411553 47 H 4.893551 6.870188 5.983265 4.909129 4.829106 48 H 3.557952 5.131628 4.544966 4.417822 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772481 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299097 0.0724519 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514241709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000019 -0.000018 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2394 2216. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000110 0.000000750 0.000000190 2 9 0.000000390 0.000001069 0.000000643 3 9 -0.000000395 0.000000427 -0.000000076 4 8 -0.000000205 -0.000000069 0.000000024 5 7 0.000000673 -0.000000040 0.000000160 6 7 0.000000734 -0.000000319 0.000000441 7 7 0.000000982 -0.000000470 0.000000401 8 7 -0.000000220 -0.000000114 0.000000053 9 7 -0.000000548 -0.000002069 -0.000001210 10 6 0.000000964 -0.000001115 0.000000344 11 6 0.000000994 -0.000000029 0.000000557 12 6 0.000000330 -0.000000192 0.000000378 13 6 0.000000173 0.000000714 0.000000003 14 6 -0.000000211 0.000000400 0.000000246 15 6 -0.000000450 0.000000908 -0.000000032 16 6 -0.000000384 0.000000615 0.000000007 17 6 -0.000000127 0.000000327 0.000000067 18 6 -0.000000008 -0.000000079 -0.000000350 19 6 -0.000000264 -0.000001858 -0.000000796 20 6 -0.000000201 -0.000000528 -0.000000246 21 6 -0.000000070 -0.000000690 -0.000000483 22 6 -0.000000037 -0.000001131 -0.000000567 23 6 -0.000000525 -0.000001260 -0.000000749 24 6 -0.000000539 -0.000001147 -0.000000802 25 6 -0.000000458 -0.000000757 -0.000000533 26 6 -0.000000076 0.000000504 0.000000271 27 6 -0.000000187 0.000000415 0.000000018 28 6 -0.000000126 0.000000507 0.000000235 29 6 -0.000000064 0.000000997 0.000000291 30 6 0.000000187 0.000001135 0.000000473 31 6 0.000000190 0.000000884 0.000000707 32 1 0.000000996 -0.000001079 0.000000160 33 1 0.000000916 0.000000178 0.000000644 34 1 -0.000000136 -0.000000143 -0.000000197 35 1 -0.000000082 0.000000956 0.000000319 36 1 -0.000000020 0.000000242 0.000000080 37 1 0.000000044 -0.000000477 -0.000000149 38 1 -0.000000029 -0.000001228 -0.000000523 39 1 -0.000000642 -0.000001386 -0.000000926 40 1 -0.000000568 -0.000000618 -0.000000580 41 1 -0.000000290 0.000000111 -0.000000173 42 1 -0.000000070 0.000001109 0.000000399 43 1 0.000000260 0.000001432 0.000000708 44 1 0.000000665 0.000000505 0.000000574 45 1 0.000000605 0.000000041 0.000000350 46 1 -0.000000836 0.000000550 -0.000000304 47 1 -0.000000809 0.000001006 -0.000000071 48 1 -0.000000636 0.000001012 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000062 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= 2.96D-11 DEPred=-1.76D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00278 0.00312 0.00375 0.00718 Eigenvalues --- 0.00878 0.01012 0.01437 0.01497 0.01646 Eigenvalues --- 0.01819 0.01902 0.02050 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02222 0.02231 Eigenvalues --- 0.02236 0.02241 0.02261 0.02266 0.02268 Eigenvalues --- 0.02285 0.02297 0.02301 0.02331 0.02360 Eigenvalues --- 0.02501 0.02522 0.02551 0.03203 0.04380 Eigenvalues --- 0.04636 0.04936 0.05169 0.05464 0.05525 Eigenvalues --- 0.05615 0.05999 0.06654 0.06742 0.07154 Eigenvalues --- 0.07322 0.08402 0.08558 0.09527 0.12641 Eigenvalues --- 0.15247 0.15759 0.15862 0.15984 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16025 0.16151 0.16265 0.17254 0.17312 Eigenvalues --- 0.18728 0.19378 0.21198 0.22032 0.22215 Eigenvalues --- 0.22839 0.23050 0.23282 0.23351 0.23715 Eigenvalues --- 0.24194 0.24527 0.24814 0.24973 0.24994 Eigenvalues --- 0.25072 0.25501 0.25709 0.25914 0.26469 Eigenvalues --- 0.27718 0.29356 0.29584 0.30178 0.30795 Eigenvalues --- 0.31832 0.33052 0.34008 0.34561 0.34663 Eigenvalues --- 0.34709 0.34920 0.34949 0.35102 0.35498 Eigenvalues --- 0.35537 0.35569 0.35594 0.35612 0.35699 Eigenvalues --- 0.35820 0.35944 0.36026 0.36266 0.36356 Eigenvalues --- 0.38829 0.40474 0.40885 0.42461 0.42781 Eigenvalues --- 0.43253 0.43610 0.45949 0.46115 0.46933 Eigenvalues --- 0.47058 0.47276 0.47428 0.47572 0.47883 Eigenvalues --- 0.48319 0.48633 0.50027 0.51770 0.52262 Eigenvalues --- 0.52696 0.53418 0.54012 0.56000 0.60072 Eigenvalues --- 0.64874 0.66908 1.30931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.20589352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28901314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15748 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11344 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27110 -0.00000 0.00000 0.00002 0.00002 1.27112 D6 -0.83633 0.00000 0.00000 0.00002 0.00002 -0.83631 D7 -2.93516 -0.00000 0.00000 0.00002 0.00002 -2.93514 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11826 -0.00000 0.00000 -0.00001 -0.00001 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 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0.00000 0.00000 0.00060 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.144089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926438 6.673677 2 9 0 -1.989191 10.819251 2.821686 3 9 0 2.367816 9.375965 -0.054682 4 8 0 1.084459 8.418383 4.470085 5 7 0 1.125824 11.197559 5.089226 6 7 0 2.143343 10.918543 5.935429 7 7 0 2.702016 12.623214 4.566717 8 7 0 -0.492367 7.381515 6.489988 9 7 0 3.769346 4.254680 11.990047 10 6 0 3.060302 11.796716 5.583445 11 6 0 1.480097 12.213169 4.284125 12 6 0 -0.101818 10.427958 5.115950 13 6 0 -0.055075 9.191357 4.179760 14 6 0 -1.351208 8.339294 4.373914 15 6 0 -1.369009 7.117973 3.443996 16 6 0 -1.478380 7.879591 5.803377 17 6 0 -2.193863 7.228657 8.034177 18 6 0 -0.874551 7.012714 7.765494 19 6 0 2.985408 4.722476 11.278574 20 6 0 0.121005 6.429782 8.682257 21 6 0 -0.114470 6.371325 10.060175 22 6 0 0.818220 5.810011 10.914140 23 6 0 2.013890 5.301813 10.397218 24 6 0 2.264405 5.361825 9.023736 25 6 0 1.322461 5.922315 8.177956 26 6 0 0.069884 9.649343 2.730046 27 6 0 1.179055 9.294863 1.966311 28 6 0 1.283544 9.734264 0.658469 29 6 0 0.320780 10.524758 0.057936 30 6 0 -0.791023 10.885640 0.808393 31 6 0 -0.892836 10.445727 2.114719 32 1 0 4.018888 11.848111 6.080600 33 1 0 0.824964 12.618483 3.526676 34 1 0 0.912619 7.973323 5.323017 35 1 0 -2.207694 8.974833 4.140717 36 1 0 -2.744129 7.002863 8.934788 37 1 0 -1.027554 6.782097 10.475296 38 1 0 0.628885 5.770802 11.980390 39 1 0 3.191668 4.967624 8.624567 40 1 0 1.511214 5.963476 7.112506 41 1 0 1.954044 8.677396 2.399046 42 1 0 0.441163 10.847254 -0.969013 43 1 0 -1.579469 11.502607 0.394520 44 1 0 -0.929766 11.081039 4.841460 45 1 0 -0.239959 10.104694 6.146943 46 1 0 -0.486910 6.499186 3.616902 47 1 0 -2.260017 6.514175 3.627459 48 1 0 -1.377294 7.427931 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917733 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482038 3.871457 5.596475 2.847607 0.000000 6 N 5.977179 5.175239 6.189618 3.085332 1.352499 7 N 7.665669 5.320417 5.658060 4.506266 2.188582 8 N 2.551362 5.245469 7.415604 2.764323 4.375256 9 N 9.342020 12.661484 13.163105 9.005269 10.139679 10 C 7.254634 5.837819 6.174791 4.068988 2.084573 11 C 6.630337 4.014686 5.259564 3.819884 1.343563 12 C 4.117887 2.996486 5.825909 2.421319 1.449174 13 C 4.045194 2.869705 4.882108 1.407236 2.499300 14 C 2.847116 2.994431 5.875227 2.438847 3.849290 15 C 3.697778 3.804123 5.594921 2.960309 5.057074 16 C 1.734565 4.218176 7.165837 2.938725 4.277943 17 C 1.718387 6.332797 9.531500 4.986541 5.953590 18 C 2.540037 6.338248 8.789372 4.083301 5.355076 19 C 8.187406 11.551461 12.266992 7.976770 9.148376 20 C 3.984808 7.620148 9.490114 4.756592 6.054026 21 C 4.699681 8.700249 10.839739 6.072642 7.038550 22 C 6.072287 9.922794 11.637540 6.957035 7.940397 23 C 6.758192 10.190950 11.223467 6.760751 7.982685 24 C 6.291554 9.292040 9.926817 5.609863 7.129693 25 C 4.977350 7.977258 8.988704 4.476082 6.116135 26 C 5.273587 2.369995 3.620765 2.360585 3.012924 27 C 6.427570 3.618454 2.346091 2.654440 3.657278 28 C 7.590283 4.070320 1.346332 4.037276 4.668803 29 C 7.835928 3.614001 2.350056 4.948442 5.139517 30 C 6.923992 2.343793 3.605867 4.797164 4.700759 31 C 5.610630 1.356952 4.059869 3.683418 3.672592 32 H 8.042935 6.912025 6.817568 4.792459 3.126637 33 H 6.810437 3.413754 5.071532 4.312563 2.133332 34 H 4.118739 4.772469 5.744968 0.977292 3.239724 35 H 2.847545 2.278039 6.220737 3.355054 4.117344 36 H 2.453639 7.246016 10.610097 6.049409 6.881886 37 H 4.423389 8.706383 11.363852 6.572715 7.289931 38 H 6.768911 10.780678 12.683219 7.976334 8.785487 39 H 7.115218 9.734283 9.769420 5.797222 7.455094 40 H 4.919303 7.364952 7.984199 3.631952 5.624750 41 H 6.569799 4.507247 2.584567 2.261078 3.778126 42 H 8.867531 4.502978 2.590885 5.991413 6.106860 43 H 7.360225 2.554600 4.506157 5.763608 5.426963 44 H 4.183792 2.295735 6.144390 3.359279 2.073744 45 H 3.538298 3.824622 6.766956 2.722054 2.044134 46 H 4.193667 4.642432 5.468624 2.623059 5.181057 47 H 3.433591 4.388199 6.569996 3.939739 5.961105 48 H 4.592885 3.472059 4.882121 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432610 0.000000 9 N 9.149282 11.237321 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921170 0.000000 11 C 2.200627 1.319500 5.665804 11.311916 2.087752 12 C 2.439871 3.603095 3.364717 10.017409 3.477219 13 C 3.301301 4.419155 2.967137 9.999878 4.296953 14 C 4.615490 5.900658 2.476432 10.045378 5.733947 15 C 5.743535 6.938402 3.180569 10.374783 6.788717 16 C 4.729645 6.442592 1.300667 8.885578 5.999322 17 C 6.068884 8.068095 2.302819 7.749407 7.381023 18 C 5.264250 7.382528 1.381664 6.857067 6.567426 19 C 8.224933 10.370680 6.488141 1.157405 9.082125 20 C 5.637720 7.871333 2.467401 5.383580 6.859015 21 C 6.541287 8.786170 3.729548 4.825828 7.717199 22 C 7.255385 9.500432 4.874463 3.505107 8.323694 23 C 7.174397 9.384624 5.086544 2.591374 8.151758 24 C 6.358413 8.531371 4.254271 3.505655 7.340088 25 C 5.537605 7.736036 2.876126 4.827037 6.652831 26 C 4.023007 4.375544 4.426775 11.337373 4.657864 27 C 4.395462 4.489927 5.188276 11.514701 4.783515 28 C 5.476138 5.062855 6.534210 12.830032 5.627252 29 C 6.166176 5.513883 7.205031 13.913366 6.297150 30 C 5.907461 5.417147 6.681962 13.776646 6.201926 31 C 4.903037 4.865872 5.356561 12.553371 5.429966 32 H 2.098294 2.150995 6.361564 9.625176 1.081061 33 H 3.229553 2.145934 6.159742 12.257701 3.146797 34 H 3.250239 5.039387 1.919907 8.150981 4.393029 35 H 5.092202 6.131673 3.316637 10.936948 6.147867 36 H 6.943780 8.962638 3.345273 7.701459 8.240385 37 H 6.911958 9.107121 4.065515 5.629615 8.110930 38 H 8.082968 10.306113 5.830619 3.487293 9.118352 39 H 6.613916 8.678361 4.894427 3.488332 7.476776 40 H 5.132036 7.228496 2.532331 5.639996 6.226106 41 H 4.191012 4.563741 4.939640 10.716485 4.592860 42 H 7.111527 6.237772 8.277652 14.915632 7.120117 43 H 6.700905 6.082278 7.437736 14.683273 6.966987 44 H 3.266064 3.955203 4.073750 10.944548 4.121089 45 H 2.527295 4.182735 2.756283 9.189073 3.751292 46 H 5.641323 6.969585 3.005521 9.657281 6.671868 47 H 6.641895 7.926180 3.474325 10.554213 7.748349 48 H 6.090521 6.952421 4.187084 11.338854 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391017 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506938 2.481673 17 C 7.239215 4.809181 4.825260 3.916772 4.665018 18 C 6.686482 4.391024 4.274987 3.672851 4.350967 19 C 10.358512 8.947705 8.922365 8.919750 9.277929 20 C 7.391770 5.362239 5.284863 4.937152 5.489365 21 C 8.368545 6.395451 6.521916 6.142962 6.775335 22 C 9.240975 7.469332 7.586041 7.340180 7.892895 23 C 9.242386 7.658027 7.620102 7.538592 7.942905 24 C 8.367794 6.821694 6.596166 6.599911 6.886164 25 C 7.400109 5.630743 5.345074 5.240327 5.575301 26 C 3.313166 2.515603 1.525463 2.537329 2.997995 27 C 3.738904 3.583959 2.536365 3.621035 3.662654 28 C 4.396475 4.719065 3.806066 4.763653 4.651900 29 C 4.696320 5.076560 4.348408 5.118541 5.091853 30 C 4.359018 4.386288 3.844260 4.417084 4.634198 31 C 3.668922 3.103774 2.557280 3.122680 3.614923 32 H 3.131461 4.464035 5.221945 6.637959 7.639065 33 H 1.080374 2.860615 3.598080 4.874935 5.922497 34 H 4.402003 2.664055 1.930563 2.481863 3.077039 35 H 4.909908 2.738131 2.163833 1.091722 2.153310 36 H 8.162110 5.770321 5.884794 4.952559 5.661536 37 H 8.609034 6.547662 6.810582 6.305273 7.047594 38 H 10.072793 8.327278 8.545047 8.269002 8.869975 39 H 8.617821 7.278234 6.938124 7.076294 7.229252 40 H 6.859984 5.149729 4.633948 4.619292 4.804842 41 H 4.034828 3.830483 2.733434 3.865115 3.816596 42 H 5.526352 6.123513 5.431217 6.168414 6.054660 43 H 4.999487 5.062629 4.689744 5.088637 5.344962 44 H 2.720254 1.089659 2.184909 2.813072 4.225131 45 H 3.297629 1.089279 2.176735 2.737725 4.183441 46 H 6.079795 4.222639 2.784075 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884013 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288422 6.767349 27 C 4.877297 7.243258 6.561709 10.530331 7.377811 28 C 6.126835 8.530621 7.910374 11.865960 8.755128 29 C 6.576015 8.989334 8.553930 12.910052 9.549222 30 C 5.870150 8.219090 7.962901 12.722843 9.093086 31 C 4.531459 6.861647 6.611897 11.479226 7.764551 32 H 6.785717 7.984616 7.082773 8.880410 7.163825 33 H 5.739849 7.647294 7.230531 11.274146 8.085518 34 H 2.440574 4.189886 3.175286 7.094584 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784572 4.022158 2.686851 4.590148 2.148079 41 H 4.899745 7.145536 6.290540 9.775026 6.920300 42 H 7.639171 10.054603 9.629456 13.928011 10.619020 43 H 6.510929 8.775448 8.659521 13.611426 9.864672 44 H 3.387555 5.160642 5.010419 9.858821 6.122910 45 H 2.569593 3.956132 3.547218 8.105856 4.479184 46 H 2.769332 4.791465 4.198189 8.597378 5.102176 47 H 2.685133 4.464754 4.392197 9.447975 5.588146 48 H 3.436935 5.698756 5.407204 10.257764 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070825 9.025836 7.925230 6.718587 27 C 8.702351 9.609268 9.365981 8.151934 7.069595 28 C 10.082454 10.990681 10.724890 9.489890 8.430608 29 C 10.839060 11.846242 11.706687 10.527066 9.387255 30 C 10.316600 11.422688 11.445184 10.360504 9.133010 31 C 8.963084 10.091947 10.173923 9.140501 7.882363 32 H 7.932014 8.370545 8.093653 7.335678 6.839932 33 H 9.088241 10.046391 10.107005 9.216765 8.168266 34 H 5.105093 5.995789 5.839288 4.726793 3.539107 35 H 6.797045 8.065452 8.393846 7.543035 6.170831 36 H 2.929239 4.246300 5.260324 5.271273 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263753 9.056425 8.681527 7.414571 6.433131 42 H 11.915773 12.912216 12.744277 11.544227 10.425869 43 H 11.040886 12.199056 12.305123 11.267118 10.007134 44 H 7.076800 8.229012 8.539965 7.771973 6.543482 45 H 5.409915 6.503093 6.797966 6.086262 4.904943 46 H 6.455294 7.444999 7.325325 6.172292 4.940630 47 H 6.782596 7.941481 8.097268 7.135693 5.821639 48 H 7.837341 8.942420 8.944944 7.838015 6.554873 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626315 5.613475 6.430394 7.190254 7.201233 33 H 3.165526 3.688708 4.093364 4.082896 3.605998 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046240 4.094207 36 H 7.308991 8.318912 9.601049 10.029750 9.215687 37 H 8.331529 9.142535 10.508404 11.151094 10.504477 38 H 10.046115 10.630309 12.013472 12.839000 12.368962 39 H 8.149196 8.191946 9.477368 10.607115 10.581933 40 H 5.904998 6.139364 7.478320 8.484655 8.322850 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319642 3.649068 4.727849 5.433583 5.217393 47 H 4.007876 4.724284 5.633888 5.957078 5.405070 48 H 2.671969 3.194760 3.927381 4.236568 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466833 0.000000 33 H 3.108911 4.161388 0.000000 34 H 4.434594 5.023626 4.981168 0.000000 35 H 2.827906 7.126654 4.780193 3.483849 0.000000 36 H 7.860912 8.795522 8.574456 5.230533 5.211482 37 H 9.129052 8.393118 9.261671 5.632874 6.806446 38 H 11.022796 9.123230 10.880922 7.017992 8.931543 39 H 9.437738 7.382219 9.493441 5.012836 8.081815 40 H 7.130772 6.479366 7.590668 2.756823 5.632945 41 H 3.363415 5.279285 4.251886 3.182750 4.521278 42 H 3.383811 7.968618 4.847244 6.933354 6.052416 43 H 2.132497 7.987019 4.103276 6.554115 4.562707 44 H 2.800018 5.158783 2.677960 3.644746 2.561297 45 H 4.098949 4.602356 3.784045 2.559303 3.028780 46 H 4.242230 7.415054 6.258989 2.653788 3.060115 47 H 4.428845 8.596128 6.840310 3.881965 2.514162 48 H 3.069511 7.887976 5.750326 3.754777 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708597 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815209 10.099826 7.351955 5.456938 42 H 11.091019 12.233350 13.910163 11.583268 9.503012 43 H 9.723183 11.144948 13.113458 11.541378 9.239352 44 H 6.056300 7.087353 9.032847 8.286854 6.107821 45 H 4.864597 5.513130 7.318922 6.656138 4.598761 46 H 5.799020 6.885485 8.468971 6.399557 4.061863 47 H 5.351721 6.963018 8.869601 7.555381 5.164398 48 H 6.691920 8.110869 9.929645 8.105664 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490850 6.387302 6.050756 4.763301 4.411550 47 H 4.893551 6.870190 5.983268 4.909135 4.829105 48 H 3.557946 5.131631 4.544973 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518364520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000026 0.000020 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1365 732. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000064 0.000000677 0.000000292 2 9 0.000000349 0.000001128 0.000000638 3 9 -0.000000288 0.000000383 -0.000000115 4 8 -0.000000064 -0.000000033 -0.000000155 5 7 0.000000701 -0.000000079 0.000000507 6 7 0.000000803 -0.000000695 0.000000156 7 7 0.000001033 -0.000000374 0.000000603 8 7 -0.000000256 0.000000148 -0.000000206 9 7 -0.000000479 -0.000002105 -0.000001127 10 6 0.000000877 -0.000000769 0.000000214 11 6 0.000000882 -0.000000300 0.000000398 12 6 0.000000518 0.000000224 0.000000364 13 6 -0.000000098 0.000000253 0.000000115 14 6 -0.000000134 0.000000802 0.000000138 15 6 -0.000000685 0.000000834 -0.000000045 16 6 0.000000010 0.000000336 0.000000067 17 6 -0.000000079 0.000000228 0.000000020 18 6 -0.000000191 -0.000000096 0.000000051 19 6 -0.000000387 -0.000001783 -0.000000935 20 6 -0.000000239 -0.000000493 -0.000000416 21 6 -0.000000103 -0.000000696 -0.000000326 22 6 -0.000000247 -0.000001060 -0.000000517 23 6 -0.000000312 -0.000001363 -0.000000779 24 6 -0.000000462 -0.000001176 -0.000000780 25 6 -0.000000479 -0.000000700 -0.000000561 26 6 0.000000057 0.000000586 0.000000223 27 6 -0.000000179 0.000000375 0.000000077 28 6 -0.000000283 0.000000607 0.000000161 29 6 0.000000004 0.000000951 0.000000324 30 6 0.000000111 0.000001136 0.000000580 31 6 0.000000191 0.000000926 0.000000450 32 1 0.000000994 -0.000001147 0.000000187 33 1 0.000000926 0.000000227 0.000000680 34 1 -0.000000173 -0.000000165 -0.000000129 35 1 0.000000014 0.000000934 0.000000378 36 1 -0.000000064 0.000000257 0.000000062 37 1 0.000000076 -0.000000538 -0.000000149 38 1 -0.000000061 -0.000001246 -0.000000510 39 1 -0.000000636 -0.000001334 -0.000000939 40 1 -0.000000506 -0.000000619 -0.000000581 41 1 -0.000000295 0.000000080 -0.000000160 42 1 -0.000000059 0.000001106 0.000000393 43 1 0.000000280 0.000001431 0.000000738 44 1 0.000000634 0.000000466 0.000000574 45 1 0.000000486 0.000000054 0.000000365 46 1 -0.000000733 0.000000550 -0.000000249 47 1 -0.000000745 0.000001057 -0.000000068 48 1 -0.000000643 0.000001015 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000618 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 0.000000036 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= -9.09D-13 DEPred=-3.14D-11 R= 2.89D-02 Trust test= 2.89D-02 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00239 0.00305 0.00378 0.00749 Eigenvalues --- 0.00882 0.01013 0.01428 0.01504 0.01647 Eigenvalues --- 0.01819 0.01901 0.02043 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02236 0.02242 0.02261 0.02266 0.02269 Eigenvalues --- 0.02285 0.02295 0.02302 0.02326 0.02357 Eigenvalues --- 0.02505 0.02521 0.02554 0.03203 0.04382 Eigenvalues --- 0.04637 0.04945 0.05176 0.05464 0.05525 Eigenvalues --- 0.05613 0.05996 0.06712 0.06745 0.07192 Eigenvalues --- 0.07406 0.08420 0.08553 0.09532 0.12641 Eigenvalues --- 0.15276 0.15786 0.15865 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16025 0.16147 0.16262 0.17267 0.17346 Eigenvalues --- 0.18717 0.19385 0.21214 0.22033 0.22259 Eigenvalues --- 0.22789 0.23037 0.23327 0.23350 0.23713 Eigenvalues --- 0.24192 0.24526 0.24815 0.24978 0.24995 Eigenvalues --- 0.25086 0.25580 0.25723 0.25929 0.26631 Eigenvalues --- 0.27744 0.29389 0.29591 0.30186 0.30751 Eigenvalues --- 0.31878 0.33053 0.34012 0.34560 0.34664 Eigenvalues --- 0.34711 0.34929 0.34949 0.35102 0.35495 Eigenvalues --- 0.35538 0.35570 0.35594 0.35613 0.35698 Eigenvalues --- 0.35821 0.35944 0.36029 0.36267 0.36362 Eigenvalues --- 0.38902 0.40515 0.40895 0.42454 0.42785 Eigenvalues --- 0.43304 0.43614 0.46017 0.46121 0.46928 Eigenvalues --- 0.47056 0.47276 0.47423 0.47561 0.47840 Eigenvalues --- 0.48335 0.48636 0.49971 0.51726 0.52265 Eigenvalues --- 0.52708 0.53391 0.54006 0.56045 0.60096 Eigenvalues --- 0.64897 0.66927 1.30962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.20824849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27770683D-03 Quartic linear search produced a step of -0.54162. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25992 -0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 -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 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.363100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926409 6.673668 2 9 0 -1.989183 10.819262 2.821695 3 9 0 2.367809 9.375956 -0.054687 4 8 0 1.084455 8.418369 4.470079 5 7 0 1.125837 11.197548 5.089224 6 7 0 2.143368 10.918519 5.935409 7 7 0 2.702022 12.623212 4.566717 8 7 0 -0.492368 7.381520 6.489990 9 7 0 3.769352 4.254711 11.990060 10 6 0 3.060321 11.796698 5.583426 11 6 0 1.480099 12.213172 4.284134 12 6 0 -0.101807 10.427950 5.115953 13 6 0 -0.055074 9.191352 4.179760 14 6 0 -1.351213 8.339298 4.373916 15 6 0 -1.369028 7.117982 3.443991 16 6 0 -1.478383 7.879587 5.803376 17 6 0 -2.193871 7.228631 8.034168 18 6 0 -0.874555 7.012706 7.765492 19 6 0 2.985412 4.722500 11.278584 20 6 0 0.121003 6.429783 8.682258 21 6 0 -0.114485 6.371304 10.060173 22 6 0 0.818207 5.809998 10.914141 23 6 0 2.013892 5.301830 10.397226 24 6 0 2.264420 5.361863 9.023747 25 6 0 1.322474 5.922345 8.177964 26 6 0 0.069885 9.649341 2.730047 27 6 0 1.179052 9.294856 1.966308 28 6 0 1.283540 9.734259 0.658467 29 6 0 0.320779 10.524761 0.057938 30 6 0 -0.791019 10.885648 0.808398 31 6 0 -0.892831 10.445733 2.114723 32 1 0 4.018914 11.848084 6.080569 33 1 0 0.824956 12.618498 3.526701 34 1 0 0.912617 7.973315 5.323014 35 1 0 -2.207694 8.974845 4.140726 36 1 0 -2.744140 7.002825 8.934774 37 1 0 -1.027581 6.782052 10.475290 38 1 0 0.628862 5.770772 11.980388 39 1 0 3.191695 4.967685 8.624582 40 1 0 1.511237 5.963521 7.112516 41 1 0 1.954038 8.677384 2.399039 42 1 0 0.441163 10.847259 -0.969010 43 1 0 -1.579462 11.502621 0.394529 44 1 0 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6.332804 9.531501 4.986545 5.953610 18 C 2.540037 6.338249 8.789373 4.083302 5.355080 19 C 8.187407 11.551454 12.266994 7.976768 9.148358 20 C 3.984808 7.620146 9.490115 4.756592 6.054021 21 C 4.699680 8.700252 10.839747 6.072650 7.038563 22 C 6.072287 9.922795 11.637547 6.957041 7.940402 23 C 6.758193 10.190944 11.223469 6.760750 7.982670 24 C 6.291555 9.292029 9.926812 5.609852 7.129661 25 C 4.977351 7.977248 8.988698 4.476069 6.116105 26 C 5.273593 2.369995 3.620765 2.360584 3.012922 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590286 4.070320 1.346332 4.037275 4.668800 29 C 7.835933 3.614001 2.350057 4.948441 5.139513 30 C 6.923999 2.343793 3.605867 4.797163 4.700754 31 C 5.610639 1.356952 4.059869 3.683418 3.672588 32 H 8.042969 6.912017 6.817546 4.792461 3.126637 33 H 6.810451 3.413746 5.071569 4.312585 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239722 35 H 2.847546 2.278040 6.220740 3.355054 4.117340 36 H 2.453638 7.246026 10.610098 6.049414 6.881910 37 H 4.423388 8.706392 11.363865 6.572731 7.289960 38 H 6.768910 10.780681 12.683230 7.976345 8.785501 39 H 7.115219 9.734267 9.769409 5.797204 7.455046 40 H 4.919305 7.364938 7.984186 3.631927 5.624703 41 H 6.569801 4.507247 2.584567 2.261076 3.778126 42 H 8.867535 4.502978 2.590885 5.991413 6.106856 43 H 7.360233 2.554600 4.506157 5.763608 5.426958 44 H 4.183814 2.295735 6.144391 3.359279 2.073743 45 H 3.538326 3.824624 6.766955 2.722055 2.044135 46 H 4.193653 4.642427 5.468620 2.623060 5.181060 47 H 3.433564 4.388197 6.569998 3.939740 5.961105 48 H 4.592869 3.472051 4.882125 3.366873 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432608 0.000000 9 N 9.149260 11.237305 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921152 0.000000 11 C 2.200627 1.319500 5.665800 11.311899 2.087752 12 C 2.439872 3.603095 3.364708 10.017390 3.477220 13 C 3.301296 4.419161 2.967134 9.999872 4.296952 14 C 4.615488 5.900661 2.476434 10.045381 5.733948 15 C 5.743533 6.938409 3.180581 10.374804 6.788719 16 C 4.729653 6.442599 1.300667 8.885578 5.999331 17 C 6.068913 8.068116 2.302819 7.749407 7.381051 18 C 5.264260 7.382536 1.381664 6.857068 6.567438 19 C 8.224914 10.370667 6.488141 1.157405 9.082110 20 C 5.637721 7.871335 2.467401 5.383580 6.859018 21 C 6.541310 8.786190 3.729549 4.825828 7.717225 22 C 7.255399 9.500444 4.874464 3.505107 8.323712 23 C 7.174383 9.384615 5.086545 2.591374 8.151748 24 C 6.358374 8.531343 4.254271 3.505655 7.340053 25 C 5.537569 7.736012 2.876126 4.827037 6.652801 26 C 4.022995 4.375547 4.426773 11.337369 4.657856 27 C 4.395446 4.489935 5.188275 11.514700 4.783506 28 C 5.476120 5.062860 6.534210 12.830031 5.627239 29 C 6.166160 5.513882 7.205030 13.913364 6.297136 30 C 5.907448 5.417141 6.681960 13.776642 6.201912 31 C 4.903026 4.865867 5.356560 12.553365 5.429956 32 H 2.098294 2.150995 6.361564 9.625158 1.081061 33 H 3.229553 2.145934 6.159738 12.257685 3.146797 34 H 3.250231 5.039395 1.919906 8.150978 4.393029 35 H 5.092199 6.131669 3.316635 10.936946 6.147863 36 H 6.943816 8.962665 3.345273 7.701460 8.240420 37 H 6.912004 9.107158 4.065517 5.629614 8.110977 38 H 8.082995 10.306137 5.830620 3.487293 9.118383 39 H 6.613854 8.678314 4.894426 3.488332 7.476717 40 H 5.131975 7.228453 2.532330 5.639996 6.226052 41 H 4.190995 4.563756 4.939640 10.716486 4.592853 42 H 7.111511 6.237769 8.277652 14.915630 7.120101 43 H 6.700894 6.082267 7.437734 14.683268 6.966973 44 H 3.266066 3.955198 4.073739 10.944527 4.121088 45 H 2.527302 4.182735 2.756270 9.189050 3.751296 46 H 5.641321 6.969596 3.005537 9.657310 6.671873 47 H 6.641894 7.926186 3.474337 10.554238 7.748351 48 H 6.090517 6.952427 4.187094 11.338877 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391025 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976855 2.526393 1.506939 2.481673 17 C 7.239231 4.809195 4.825266 3.916772 4.665012 18 C 6.686486 4.391024 4.274988 3.672852 4.350972 19 C 10.358497 8.947688 8.922360 8.919753 9.277949 20 C 7.391768 5.362231 5.284861 4.937153 5.489377 21 C 8.368557 6.395456 6.521921 6.142965 6.775342 22 C 9.240981 7.469331 7.586044 7.340183 7.892905 23 C 9.242374 7.658012 7.620097 7.538594 7.942923 24 C 8.367767 6.821666 6.596154 6.599913 6.886187 25 C 7.400085 5.630716 5.345061 5.240329 5.575323 26 C 3.313174 2.515603 1.525463 2.537329 2.997994 27 C 3.738919 3.583959 2.536365 3.621036 3.662655 28 C 4.396488 4.719065 3.806066 4.763654 4.651900 29 C 4.696327 5.076560 4.348409 5.118541 5.091851 30 C 4.359018 4.386288 3.844260 4.417084 4.634194 31 C 3.668922 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221943 6.637960 7.639066 33 H 1.080374 2.860613 3.598093 4.874939 5.922507 34 H 4.402010 2.664051 1.930562 2.481866 3.077049 35 H 4.909903 2.738127 2.163833 1.091723 2.153310 36 H 8.162130 5.770338 5.884801 4.952559 5.661527 37 H 8.609061 6.547681 6.810594 6.305277 7.047595 38 H 10.072807 8.327284 8.545053 8.269005 8.869984 39 H 8.617779 7.278196 6.938106 7.076295 7.229280 40 H 6.859945 5.149690 4.633927 4.619293 4.804871 41 H 4.034848 3.830483 2.733433 3.865115 3.816599 42 H 5.526358 6.123513 5.431217 6.168414 6.054658 43 H 4.999483 5.062630 4.689744 5.088637 5.344957 44 H 2.720247 1.089659 2.184908 2.813068 4.225127 45 H 3.297626 1.089279 2.176735 2.737725 4.183442 46 H 6.079806 4.222640 2.784074 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254450 5.761903 10.288419 6.767348 27 C 4.877298 7.243260 6.561710 10.530330 7.377811 28 C 6.126836 8.530623 7.910375 11.865959 8.755129 29 C 6.576016 8.989337 8.553931 12.910050 9.549222 30 C 5.870152 8.219095 7.962903 12.722839 9.093085 31 C 4.531460 6.861653 6.611898 11.479221 7.764550 32 H 6.785726 7.984648 7.082788 8.880396 7.163832 33 H 5.739851 7.647303 7.230532 11.274132 8.085513 34 H 2.440576 4.189891 3.175288 7.094582 3.780696 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401501 40 H 3.784571 4.022161 2.686851 4.590148 2.148079 41 H 4.899745 7.145538 6.290541 9.775027 6.920301 42 H 7.639172 10.054606 9.629457 13.928010 10.619020 43 H 6.510931 8.775453 8.659523 13.611421 9.864671 44 H 3.387555 5.160654 5.010416 9.858801 6.122901 45 H 2.569597 3.956150 3.547218 8.105835 4.479174 46 H 2.769333 4.791460 4.198198 8.597406 5.102193 47 H 2.685130 4.464741 4.392201 9.447998 5.588158 48 H 3.436934 5.698750 5.407209 10.257785 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070829 9.025833 7.925221 6.718577 27 C 8.702358 9.609274 9.365980 8.151926 7.069587 28 C 10.082461 10.990687 10.724890 9.489883 8.430601 29 C 10.839066 11.846246 11.706686 10.527059 9.387248 30 C 10.316605 11.422691 11.445181 10.360496 9.133002 31 C 8.963089 10.091949 10.173919 9.140491 7.882354 32 H 7.932046 8.370569 8.093645 7.335640 6.839900 33 H 9.088247 10.046392 10.106994 9.216742 8.168246 34 H 5.105100 5.995794 5.839286 4.726783 3.539095 35 H 6.797044 8.065450 8.393844 7.543033 6.170829 36 H 2.929237 4.246298 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263761 9.056432 8.681528 7.414564 6.433123 42 H 11.915779 12.912221 12.744277 11.544221 10.425863 43 H 11.040889 12.199058 12.305119 11.267109 10.007126 44 H 7.076801 8.229007 8.539948 7.771945 6.543456 45 H 5.409919 6.503090 6.797947 6.086230 4.904912 46 H 6.455307 7.445016 7.325351 6.172323 4.940659 47 H 6.782599 7.941489 8.097288 7.135723 5.821666 48 H 7.837349 8.942431 8.944963 7.838039 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626305 5.613460 6.430375 7.190234 7.201217 33 H 3.165546 3.688740 4.093397 4.082921 3.606010 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989144 5.046243 4.094209 36 H 7.308996 8.318915 9.601052 10.029754 9.215692 37 H 8.331541 9.142547 10.508416 11.151105 10.504487 38 H 10.046122 10.630318 12.013481 12.839008 12.368968 39 H 8.149181 8.191932 9.477356 10.607103 10.581920 40 H 5.904981 6.139347 7.478306 8.484642 8.322837 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708031 6.129183 5.423438 46 H 3.319638 3.649065 4.727844 5.433577 5.217386 47 H 4.007876 4.724285 5.633889 5.957077 5.405069 48 H 2.671969 3.194764 3.927383 4.236566 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466821 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023625 4.981180 0.000000 35 H 2.827908 7.126650 4.780188 3.483850 0.000000 36 H 7.860919 8.795563 8.574467 5.230539 5.211481 37 H 9.129063 8.393174 9.261689 5.632887 6.806446 38 H 11.022801 9.123269 10.880930 7.018001 8.931542 39 H 9.437723 7.382153 9.493407 5.012819 8.081813 40 H 7.130757 6.479308 7.590637 2.756797 5.632944 41 H 3.363415 5.279272 4.251921 3.182750 4.521279 42 H 3.383811 7.968596 4.847268 6.933354 6.052420 43 H 2.132497 7.987003 4.103280 6.554115 4.562709 44 H 2.800019 5.158783 2.677948 3.644741 2.561290 45 H 4.098950 4.602362 3.784039 2.559297 3.028777 46 H 4.242224 7.415057 6.259004 2.653800 3.060115 47 H 4.428843 8.596130 6.840317 3.881973 2.514163 48 H 3.069506 7.887975 5.750338 3.754788 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815223 10.099838 7.351941 5.456920 42 H 11.091022 12.233361 13.910172 11.583257 9.503000 43 H 9.723190 11.144957 13.113463 11.541365 9.239339 44 H 6.056315 7.087367 9.032849 8.286817 6.107785 45 H 4.864619 5.513150 7.318926 6.656095 4.598718 46 H 5.799013 6.885491 8.468985 6.399594 4.061900 47 H 5.351704 6.963011 8.869604 7.555418 5.164436 48 H 6.691911 8.110870 9.929654 8.105693 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513880 0.000000 45 H 4.571384 7.186943 6.069500 1.770132 0.000000 46 H 3.490849 6.387296 6.050749 4.763298 4.411553 47 H 4.893553 6.870189 5.983265 4.909131 4.829106 48 H 3.557953 5.131629 4.544966 4.417822 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516291223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000014 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000025 0.000000749 0.000000262 2 9 0.000000346 0.000001115 0.000000654 3 9 -0.000000365 0.000000406 -0.000000077 4 8 -0.000000140 -0.000000014 -0.000000092 5 7 0.000000681 -0.000000188 0.000000375 6 7 0.000000706 -0.000000523 0.000000277 7 7 0.000001089 -0.000000501 0.000000427 8 7 -0.000000206 -0.000000018 -0.000000114 9 7 -0.000000466 -0.000002116 -0.000001122 10 6 0.000000911 -0.000000812 0.000000291 11 6 0.000000911 -0.000000101 0.000000534 12 6 0.000000446 0.000000136 0.000000379 13 6 0.000000075 0.000000407 0.000000160 14 6 -0.000000171 0.000000625 0.000000190 15 6 -0.000000580 0.000000839 -0.000000059 16 6 -0.000000205 0.000000485 0.000000074 17 6 -0.000000093 0.000000248 0.000000042 18 6 -0.000000168 -0.000000058 -0.000000132 19 6 -0.000000450 -0.000001747 -0.000000987 20 6 -0.000000232 -0.000000508 -0.000000347 21 6 -0.000000081 -0.000000686 -0.000000316 22 6 -0.000000129 -0.000001109 -0.000000538 23 6 -0.000000379 -0.000001328 -0.000000743 24 6 -0.000000501 -0.000001166 -0.000000760 25 6 -0.000000398 -0.000000781 -0.000000561 26 6 -0.000000007 0.000000547 0.000000220 27 6 -0.000000175 0.000000387 0.000000041 28 6 -0.000000180 0.000000576 0.000000125 29 6 -0.000000041 0.000000964 0.000000347 30 6 0.000000149 0.000001137 0.000000537 31 6 0.000000191 0.000000920 0.000000485 32 1 0.000000993 -0.000001129 0.000000176 33 1 0.000000930 0.000000198 0.000000655 34 1 -0.000000179 -0.000000150 -0.000000178 35 1 -0.000000038 0.000000919 0.000000342 36 1 -0.000000045 0.000000250 0.000000069 37 1 0.000000063 -0.000000495 -0.000000154 38 1 -0.000000051 -0.000001222 -0.000000526 39 1 -0.000000651 -0.000001361 -0.000000940 40 1 -0.000000534 -0.000000624 -0.000000581 41 1 -0.000000293 0.000000093 -0.000000155 42 1 -0.000000058 0.000001104 0.000000398 43 1 0.000000273 0.000001423 0.000000732 44 1 0.000000658 0.000000466 0.000000615 45 1 0.000000537 0.000000029 0.000000320 46 1 -0.000000771 0.000000553 -0.000000265 47 1 -0.000000760 0.000001047 -0.000000074 48 1 -0.000000638 0.000001014 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 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 47 DE= -5.91D-11 DEPred=-1.36D-11 R= 4.34D+00 Trust test= 4.34D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00276 0.00312 0.00376 0.00732 Eigenvalues --- 0.00881 0.01012 0.01434 0.01497 0.01645 Eigenvalues --- 0.01819 0.01901 0.02050 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02231 Eigenvalues --- 0.02236 0.02241 0.02261 0.02266 0.02268 Eigenvalues --- 0.02285 0.02296 0.02302 0.02332 0.02361 Eigenvalues --- 0.02502 0.02520 0.02552 0.03203 0.04382 Eigenvalues --- 0.04635 0.04938 0.05170 0.05461 0.05523 Eigenvalues --- 0.05614 0.06001 0.06656 0.06743 0.07158 Eigenvalues --- 0.07338 0.08406 0.08558 0.09531 0.12645 Eigenvalues --- 0.15231 0.15766 0.15862 0.15985 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16024 0.16149 0.16259 0.17259 0.17313 Eigenvalues --- 0.18725 0.19374 0.21217 0.22032 0.22229 Eigenvalues --- 0.22833 0.23053 0.23288 0.23341 0.23718 Eigenvalues --- 0.24193 0.24532 0.24815 0.24976 0.24993 Eigenvalues --- 0.25077 0.25565 0.25709 0.25913 0.26567 Eigenvalues --- 0.27738 0.29366 0.29582 0.30171 0.30726 Eigenvalues --- 0.31857 0.33054 0.34013 0.34557 0.34661 Eigenvalues --- 0.34710 0.34913 0.34952 0.35099 0.35496 Eigenvalues --- 0.35537 0.35570 0.35594 0.35611 0.35699 Eigenvalues --- 0.35823 0.35945 0.36028 0.36266 0.36365 Eigenvalues --- 0.38847 0.40498 0.40880 0.42468 0.42780 Eigenvalues --- 0.43271 0.43590 0.45974 0.46120 0.46931 Eigenvalues --- 0.47053 0.47275 0.47417 0.47562 0.47842 Eigenvalues --- 0.48330 0.48635 0.49949 0.51741 0.52255 Eigenvalues --- 0.52708 0.53436 0.54006 0.56026 0.60079 Eigenvalues --- 0.64765 0.66924 1.30941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.06627498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29777640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 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0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.190867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926435 6.673677 2 9 0 -1.989191 10.819252 2.821686 3 9 0 2.367816 9.375964 -0.054682 4 8 0 1.084458 8.418382 4.470084 5 7 0 1.125826 11.197557 5.089226 6 7 0 2.143345 10.918541 5.935427 7 7 0 2.702017 12.623213 4.566717 8 7 0 -0.492367 7.381515 6.489988 9 7 0 3.769347 4.254682 11.990048 10 6 0 3.060304 11.796714 5.583443 11 6 0 1.480098 12.213169 4.284126 12 6 0 -0.101817 10.427957 5.115949 13 6 0 -0.055075 9.191356 4.179760 14 6 0 -1.351209 8.339295 4.373915 15 6 0 -1.369011 7.117974 3.443996 16 6 0 -1.478380 7.879591 5.803377 17 6 0 -2.193864 7.228655 8.034177 18 6 0 -0.874551 7.012713 7.765494 19 6 0 2.985409 4.722478 11.278575 20 6 0 0.121005 6.429782 8.682258 21 6 0 -0.114472 6.371321 10.060174 22 6 0 0.818219 5.810008 10.914140 23 6 0 2.013890 5.301815 10.397219 24 6 0 2.264407 5.361830 9.023737 25 6 0 1.322463 5.922320 8.177957 26 6 0 0.069884 9.649343 2.730046 27 6 0 1.179055 9.294862 1.966311 28 6 0 1.283544 9.734263 0.658469 29 6 0 0.320780 10.524758 0.057936 30 6 0 -0.791022 10.885640 0.808393 31 6 0 -0.892835 10.445727 2.114718 32 1 0 4.018890 11.848108 6.080598 33 1 0 0.824964 12.618484 3.526678 34 1 0 0.912618 7.973322 5.323017 35 1 0 -2.207694 8.974835 4.140718 36 1 0 -2.744130 7.002860 8.934787 37 1 0 -1.027558 6.782090 10.475295 38 1 0 0.628882 5.770796 11.980389 39 1 0 3.191672 4.967633 8.624568 40 1 0 1.511218 5.963483 7.112507 41 1 0 1.954044 8.677395 2.399045 42 1 0 0.441163 10.847254 -0.969013 43 1 0 -1.579468 11.502608 0.394521 44 1 0 -0.929764 11.081039 4.841459 45 1 0 -0.239959 10.104693 6.146943 46 1 0 -0.486913 6.499187 3.616901 47 1 0 -2.260020 6.514177 3.627460 48 1 0 -1.377298 7.427933 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917735 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482040 3.871457 5.596475 2.847607 0.000000 6 N 5.977182 5.175239 6.189616 3.085331 1.352499 7 N 7.665671 5.320417 5.658061 4.506267 2.188582 8 N 2.551362 5.245469 7.415604 2.764323 4.375255 9 N 9.342020 12.661484 13.163105 9.005269 10.139678 10 C 7.254636 5.837819 6.174790 4.068988 2.084573 11 C 6.630339 4.014685 5.259566 3.819886 1.343563 12 C 4.117889 2.996487 5.825909 2.421319 1.449174 13 C 4.045195 2.869706 4.882108 1.407236 2.499300 14 C 2.847116 2.994431 5.875228 2.438847 3.849290 15 C 3.697776 3.804123 5.594922 2.960309 5.057074 16 C 1.734565 4.218177 7.165837 2.938725 4.277944 17 C 1.718386 6.332798 9.531500 4.986542 5.953592 18 C 2.540037 6.338249 8.789372 4.083301 5.355076 19 C 8.187407 11.551461 12.266991 7.976770 9.148374 20 C 3.984808 7.620148 9.490114 4.756592 6.054025 21 C 4.699681 8.700251 10.839740 6.072643 7.038553 22 C 6.072287 9.922796 11.637541 6.957036 7.940399 23 C 6.758192 10.190950 11.223467 6.760751 7.982683 24 C 6.291554 9.292039 9.926816 5.609861 7.129689 25 C 4.977350 7.977257 8.988703 4.476080 6.116131 26 C 5.273587 2.369995 3.620765 2.360585 3.012924 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037276 4.668802 29 C 7.835929 3.614001 2.350057 4.948442 5.139517 30 C 6.923993 2.343793 3.605867 4.797164 4.700759 31 C 5.610631 1.356952 4.059869 3.683418 3.672592 32 H 8.042938 6.912025 6.817566 4.792459 3.126637 33 H 6.810438 3.413754 5.071535 4.312565 2.133332 34 H 4.118740 4.772469 5.744968 0.977292 3.239723 35 H 2.847545 2.278039 6.220738 3.355054 4.117343 36 H 2.453638 7.246018 10.610097 6.049409 6.881888 37 H 4.423389 8.706385 11.363854 6.572718 7.289936 38 H 6.768911 10.780679 12.683220 7.976336 8.785489 39 H 7.115218 9.734281 9.769418 5.797220 7.455087 40 H 4.919303 7.364950 7.984196 3.631948 5.624742 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106860 43 H 7.360226 2.554600 4.506157 5.763608 5.426963 44 H 4.183795 2.295735 6.144389 3.359279 2.073744 45 H 3.538300 3.824622 6.766956 2.722055 2.044134 46 H 4.193666 4.642431 5.468624 2.623059 5.181057 47 H 3.433588 4.388199 6.569997 3.939739 5.961104 48 H 4.592883 3.472057 4.882123 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432609 0.000000 9 N 9.149279 11.237319 7.628234 0.000000 10 C 1.317533 1.358382 5.739100 9.921167 0.000000 11 C 2.200627 1.319500 5.665803 11.311914 2.087752 12 C 2.439871 3.603095 3.364717 10.017408 3.477220 13 C 3.301301 4.419156 2.967137 9.999878 4.296953 14 C 4.615489 5.900658 2.476432 10.045379 5.733947 15 C 5.743534 6.938403 3.180570 10.374785 6.788717 16 C 4.729645 6.442593 1.300667 8.885578 5.999323 17 C 6.068887 8.068097 2.302819 7.749407 7.381025 18 C 5.264250 7.382528 1.381664 6.857067 6.567426 19 C 8.224931 10.370678 6.488141 1.157405 9.082123 20 C 5.637720 7.871333 2.467401 5.383580 6.859014 21 C 6.541290 8.786173 3.729548 4.825828 7.717202 22 C 7.255387 9.500434 4.874463 3.505107 8.323696 23 C 7.174396 9.384623 5.086545 2.591374 8.151757 24 C 6.358408 8.531367 4.254271 3.505655 7.340082 25 C 5.537599 7.736032 2.876126 4.827037 6.652826 26 C 4.023006 4.375545 4.426775 11.337373 4.657863 27 C 4.395461 4.489928 5.188276 11.514700 4.783514 28 C 5.476136 5.062856 6.534210 12.830031 5.627251 29 C 6.166175 5.513884 7.205031 13.913366 6.297150 30 C 5.907460 5.417148 6.681962 13.776646 6.201925 31 C 4.903036 4.865872 5.356562 12.553370 5.429965 32 H 2.098294 2.150995 6.361564 9.625174 1.081061 33 H 3.229553 2.145934 6.159741 12.257700 3.146797 34 H 3.250238 5.039387 1.919907 8.150981 4.393028 35 H 5.092201 6.131672 3.316637 10.936948 6.147866 36 H 6.943783 8.962640 3.345273 7.701460 8.240388 37 H 6.911965 9.107126 4.065515 5.629614 8.110936 38 H 8.082972 10.306117 5.830619 3.487293 9.118356 39 H 6.613907 8.678354 4.894426 3.488332 7.476767 40 H 5.132026 7.228489 2.532331 5.639996 6.226097 41 H 4.191010 4.563743 4.939640 10.716485 4.592859 42 H 7.111526 6.237772 8.277652 14.915632 7.120116 43 H 6.700905 6.082278 7.437736 14.683273 6.966987 44 H 3.266064 3.955202 4.073749 10.944547 4.121089 45 H 2.527296 4.182735 2.756282 9.189072 3.751293 46 H 5.641322 6.969586 3.005522 9.657284 6.671869 47 H 6.641895 7.926181 3.474326 10.554215 7.748349 48 H 6.090521 6.952422 4.187085 11.338857 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506938 2.481673 17 C 7.239217 4.809183 4.825261 3.916772 4.665018 18 C 6.686482 4.391024 4.274988 3.672851 4.350968 19 C 10.358510 8.947704 8.922365 8.919750 9.277931 20 C 7.391770 5.362239 5.284863 4.937152 5.489366 21 C 8.368547 6.395453 6.521917 6.142962 6.775336 22 C 9.240976 7.469333 7.586042 7.340181 7.892895 23 C 9.242384 7.658026 7.620102 7.538592 7.942907 24 C 8.367790 6.821691 6.596165 6.599911 6.886166 25 C 7.400105 5.630740 5.345072 5.240327 5.575304 26 C 3.313167 2.515603 1.525463 2.537329 2.997995 27 C 3.738905 3.583959 2.536365 3.621036 3.662654 28 C 4.396476 4.719065 3.806066 4.763654 4.651901 29 C 4.696321 5.076560 4.348408 5.118541 5.091853 30 C 4.359018 4.386288 3.844260 4.417084 4.634198 31 C 3.668923 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860615 3.598082 4.874936 5.922498 34 H 4.402003 2.664055 1.930563 2.481863 3.077040 35 H 4.909907 2.738130 2.163833 1.091722 2.153310 36 H 8.162112 5.770323 5.884795 4.952559 5.661535 37 H 8.609039 6.547666 6.810584 6.305274 7.047594 38 H 10.072796 8.327281 8.545048 8.269002 8.869976 39 H 8.617814 7.278229 6.938122 7.076293 7.229255 40 H 6.859977 5.149723 4.633945 4.619291 4.804846 41 H 4.034830 3.830483 2.733434 3.865115 3.816597 42 H 5.526353 6.123513 5.431217 6.168414 6.054661 43 H 4.999487 5.062630 4.689744 5.088637 5.344961 44 H 2.720253 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737725 4.183441 46 H 6.079796 4.222639 2.784075 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884014 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288422 6.767349 27 C 4.877297 7.243258 6.561709 10.530331 7.377811 28 C 6.126836 8.530621 7.910374 11.865959 8.755129 29 C 6.576015 8.989335 8.553930 12.910051 9.549223 30 C 5.870150 8.219091 7.962902 12.722842 9.093086 31 C 4.531459 6.861648 6.611897 11.479226 7.764551 32 H 6.785717 7.984618 7.082774 8.880408 7.163825 33 H 5.739849 7.647295 7.230531 11.274145 8.085517 34 H 2.440575 4.189886 3.175286 7.094584 3.780697 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401501 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899745 7.145536 6.290540 9.775026 6.920300 42 H 7.639172 10.054604 9.629456 13.928011 10.619020 43 H 6.510929 8.775449 8.659522 13.611426 9.864672 44 H 3.387556 5.160644 5.010419 9.858820 6.122910 45 H 2.569593 3.956134 3.547218 8.105855 4.479184 46 H 2.769332 4.791464 4.198190 8.597381 5.102178 47 H 2.685132 4.464752 4.392197 9.447977 5.588147 48 H 3.436934 5.698755 5.407204 10.257766 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025835 7.925229 6.718586 27 C 8.702352 9.609269 9.365980 8.151932 7.069594 28 C 10.082455 10.990682 10.724890 9.489889 8.430607 29 C 10.839061 11.846243 11.706687 10.527065 9.387254 30 C 10.316601 11.422689 11.445184 10.360503 9.133009 31 C 8.963086 10.091948 10.173923 9.140500 7.882362 32 H 7.932018 8.370548 8.093652 7.335672 6.839927 33 H 9.088243 10.046392 10.107004 9.216761 8.168263 34 H 5.105094 5.995790 5.839288 4.726792 3.539106 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263754 9.056426 8.681527 7.414570 6.433130 42 H 11.915775 12.912217 12.744277 11.544226 10.425868 43 H 11.040887 12.199057 12.305122 11.267117 10.007133 44 H 7.076802 8.229013 8.539964 7.771971 6.543479 45 H 5.409917 6.503094 6.797965 6.086259 4.904939 46 H 6.455295 7.445001 7.325328 6.172295 4.940633 47 H 6.782596 7.941481 8.097269 7.135696 5.821641 48 H 7.837342 8.942421 8.944946 7.838018 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626315 5.613474 6.430393 7.190253 7.201233 33 H 3.165528 3.688711 4.093367 4.082899 3.606000 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046241 4.094207 36 H 7.308992 8.318913 9.601050 10.029751 9.215687 37 H 8.331531 9.142537 10.508406 11.151096 10.504479 38 H 10.046117 10.630310 12.013473 12.839002 12.368964 39 H 8.149194 8.191943 9.477366 10.607113 10.581931 40 H 5.904995 6.139361 7.478317 8.484653 8.322848 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975480 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649068 4.727849 5.433582 5.217392 47 H 4.007876 4.724284 5.633889 5.957078 5.405071 48 H 2.671969 3.194762 3.927382 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466832 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023626 4.981169 0.000000 35 H 2.827906 7.126653 4.780193 3.483849 0.000000 36 H 7.860913 8.795525 8.574457 5.230534 5.211481 37 H 9.129055 8.393125 9.261675 5.632876 6.806447 38 H 11.022797 9.123235 10.880925 7.017994 8.931543 39 H 9.437736 7.382209 9.493436 5.012833 8.081815 40 H 7.130769 6.479357 7.590662 2.756819 5.632945 41 H 3.363415 5.279284 4.251889 3.182750 4.521278 42 H 3.383811 7.968617 4.847246 6.933354 6.052417 43 H 2.132497 7.987019 4.103277 6.554115 4.562708 44 H 2.800018 5.158783 2.677958 3.644746 2.561296 45 H 4.098949 4.602357 3.784044 2.559303 3.028779 46 H 4.242229 7.415054 6.258991 2.653789 3.060115 47 H 4.428845 8.596128 6.840311 3.881965 2.514162 48 H 3.069510 7.887976 5.750327 3.754778 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815211 10.099828 7.351952 5.456935 42 H 11.091019 12.233352 13.910165 11.583266 9.503010 43 H 9.723184 11.144950 13.113460 11.541376 9.239350 44 H 6.056302 7.087357 9.032850 8.286850 6.107816 45 H 4.864599 5.513134 7.318924 6.656133 4.598756 46 H 5.799019 6.885485 8.468972 6.399561 4.061867 47 H 5.351719 6.963016 8.869600 7.555385 5.164402 48 H 6.691919 8.110869 9.929646 8.105667 5.719885 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490850 6.387302 6.050755 4.763300 4.411551 47 H 4.893552 6.870190 5.983268 4.909135 4.829105 48 H 3.557948 5.131632 4.544972 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518032526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000013 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 284. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3154 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 0.000000685 0.000000308 2 9 0.000000368 0.000001121 0.000000662 3 9 -0.000000354 0.000000391 -0.000000070 4 8 -0.000000065 -0.000000011 -0.000000160 5 7 0.000000802 -0.000000034 0.000000409 6 7 0.000000705 -0.000000739 0.000000145 7 7 0.000000934 -0.000000469 0.000000534 8 7 -0.000000233 0.000000137 -0.000000066 9 7 -0.000000407 -0.000002135 -0.000001065 10 6 0.000000953 -0.000000727 0.000000210 11 6 0.000000873 -0.000000206 0.000000528 12 6 0.000000585 0.000000301 0.000000369 13 6 -0.000000093 0.000000172 0.000000169 14 6 -0.000000153 0.000000796 0.000000061 15 6 -0.000000650 0.000000826 -0.000000046 16 6 0.000000114 0.000000294 0.000000194 17 6 -0.000000076 0.000000216 0.000000048 18 6 -0.000000125 -0.000000036 -0.000000250 19 6 -0.000000623 -0.000001655 -0.000001136 20 6 -0.000000250 -0.000000508 -0.000000359 21 6 -0.000000128 -0.000000700 -0.000000334 22 6 -0.000000139 -0.000001125 -0.000000552 23 6 -0.000000193 -0.000001417 -0.000000713 24 6 -0.000000467 -0.000001165 -0.000000641 25 6 -0.000000466 -0.000000701 -0.000000575 26 6 0.000000027 0.000000580 0.000000247 27 6 -0.000000109 0.000000350 0.000000013 28 6 -0.000000246 0.000000621 0.000000072 29 6 -0.000000011 0.000000935 0.000000385 30 6 0.000000168 0.000001127 0.000000549 31 6 0.000000086 0.000000996 0.000000407 32 1 0.000001012 -0.000001160 0.000000194 33 1 0.000000934 0.000000219 0.000000711 34 1 -0.000000196 -0.000000175 -0.000000112 35 1 -0.000000009 0.000000946 0.000000366 36 1 -0.000000068 0.000000245 0.000000059 37 1 0.000000062 -0.000000546 -0.000000161 38 1 -0.000000078 -0.000001253 -0.000000513 39 1 -0.000000649 -0.000001309 -0.000000944 40 1 -0.000000517 -0.000000598 -0.000000577 41 1 -0.000000290 0.000000066 -0.000000142 42 1 -0.000000056 0.000001102 0.000000405 43 1 0.000000290 0.000001428 0.000000750 44 1 0.000000608 0.000000467 0.000000575 45 1 0.000000484 0.000000021 0.000000384 46 1 -0.000000741 0.000000548 -0.000000253 47 1 -0.000000764 0.000001050 -0.000000066 48 1 -0.000000643 0.000001028 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000065 Search for a local minimum. Step number 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= 2.32D-11 DEPred=-7.19D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00180 0.00234 0.00304 0.00380 0.00771 Eigenvalues --- 0.00884 0.01019 0.01425 0.01518 0.01652 Eigenvalues --- 0.01820 0.01900 0.02046 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02237 0.02242 0.02261 0.02266 0.02271 Eigenvalues --- 0.02287 0.02295 0.02301 0.02333 0.02358 Eigenvalues --- 0.02505 0.02519 0.02552 0.03204 0.04383 Eigenvalues --- 0.04641 0.04961 0.05185 0.05471 0.05527 Eigenvalues --- 0.05613 0.05996 0.06734 0.06752 0.07203 Eigenvalues --- 0.07504 0.08446 0.08555 0.09536 0.12639 Eigenvalues --- 0.15368 0.15786 0.15872 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16017 Eigenvalues --- 0.16025 0.16153 0.16264 0.17275 0.17432 Eigenvalues --- 0.18728 0.19391 0.21219 0.22033 0.22279 Eigenvalues --- 0.22672 0.23025 0.23337 0.23410 0.23720 Eigenvalues --- 0.24192 0.24511 0.24811 0.24980 0.24995 Eigenvalues --- 0.25092 0.25637 0.25740 0.25924 0.26701 Eigenvalues --- 0.27824 0.29431 0.29602 0.30218 0.30686 Eigenvalues --- 0.31929 0.33058 0.34022 0.34566 0.34665 Eigenvalues --- 0.34712 0.34950 0.34963 0.35098 0.35498 Eigenvalues --- 0.35540 0.35570 0.35597 0.35613 0.35700 Eigenvalues --- 0.35824 0.35946 0.36030 0.36268 0.36369 Eigenvalues --- 0.38958 0.40535 0.40794 0.42474 0.42789 Eigenvalues --- 0.43318 0.43673 0.46052 0.46124 0.46929 Eigenvalues --- 0.47072 0.47279 0.47421 0.47579 0.47926 Eigenvalues --- 0.48357 0.48639 0.50036 0.51750 0.52273 Eigenvalues --- 0.52716 0.53429 0.54008 0.56052 0.60114 Eigenvalues --- 0.64851 0.66969 1.30953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.12762404D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28863 0.71137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 -0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 0.00000 2.09438 A59 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 -0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 0.00000 2.09066 A71 2.10077 0.00000 -0.00000 0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 -0.00000 -0.00000 -0.00000 2.06802 A73 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0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.569906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926417 6.673670 2 9 0 -1.989185 10.819261 2.821694 3 9 0 2.367808 9.375958 -0.054688 4 8 0 1.084456 8.418372 4.470079 5 7 0 1.125835 11.197550 5.089225 6 7 0 2.143363 10.918524 5.935413 7 7 0 2.702022 12.623211 4.566716 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769350 4.254705 11.990058 10 6 0 3.060318 11.796700 5.583429 11 6 0 1.480100 12.213170 4.284132 12 6 0 -0.101809 10.427952 5.115952 13 6 0 -0.055074 9.191353 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369023 7.117979 3.443992 16 6 0 -1.478381 7.879588 5.803376 17 6 0 -2.193870 7.228637 8.034170 18 6 0 -0.874554 7.012708 7.765493 19 6 0 2.985411 4.722496 11.278583 20 6 0 0.121003 6.429782 8.682258 21 6 0 -0.114483 6.371306 10.060173 22 6 0 0.818209 5.809999 10.914141 23 6 0 2.013891 5.301826 10.397225 24 6 0 2.264417 5.361857 9.023746 25 6 0 1.322473 5.922341 8.177963 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179051 9.294858 1.966308 28 6 0 1.283539 9.734261 0.658466 29 6 0 0.320778 10.524761 0.057938 30 6 0 -0.791020 10.885648 0.808397 31 6 0 -0.892833 10.445732 2.114722 32 1 0 4.018910 11.848088 6.080575 33 1 0 0.824959 12.618494 3.526695 34 1 0 0.912618 7.973316 5.323014 35 1 0 -2.207694 8.974842 4.140723 36 1 0 -2.744138 7.002834 8.934777 37 1 0 -1.027578 6.782058 10.475291 38 1 0 0.628864 5.770775 11.980388 39 1 0 3.191691 4.967676 8.624580 40 1 0 1.511235 5.963515 7.112515 41 1 0 1.954038 8.677386 2.399039 42 1 0 0.441161 10.847259 -0.969011 43 1 0 -1.579465 11.502620 0.394528 44 1 0 -0.929756 11.081036 4.841467 45 1 0 -0.239948 10.104686 6.146945 46 1 0 -0.486926 6.499188 3.616892 47 1 0 -2.260033 6.514185 3.627457 48 1 0 -1.377311 7.427941 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482057 3.871453 5.596475 2.847610 0.000000 6 N 5.977204 5.175235 6.189604 3.085328 1.352499 7 N 7.665687 5.320410 5.658067 4.506276 2.188582 8 N 2.551362 5.245468 7.415605 2.764322 4.375251 9 N 9.342020 12.661478 13.163110 9.005268 10.139663 10 C 7.254657 5.837812 6.174782 4.068990 2.084573 11 C 6.630352 4.014679 5.259577 3.819896 1.343563 12 C 4.117904 2.996487 5.825909 2.421319 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697766 3.804122 5.594921 2.960310 5.057074 16 C 1.734566 4.218178 7.165837 2.938725 4.277947 17 C 1.718386 6.332802 9.531501 4.986545 5.953605 18 C 2.540037 6.338249 8.789374 4.083303 5.355079 19 C 8.187407 11.551456 12.266995 7.976770 9.148361 20 C 3.984808 7.620147 9.490116 4.756593 6.054022 21 C 4.699680 8.700252 10.839747 6.072650 7.038561 22 C 6.072287 9.922795 11.637548 6.957042 7.940402 23 C 6.758193 10.190946 11.223470 6.760751 7.982673 24 C 6.291555 9.292031 9.926815 5.609855 7.129666 25 C 4.977351 7.977250 8.988701 4.476073 6.116110 26 C 5.273591 2.369995 3.620765 2.360584 3.012923 27 C 6.427572 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037275 4.668801 29 C 7.835931 3.614001 2.350057 4.948441 5.139515 30 C 6.923997 2.343793 3.605867 4.797163 4.700755 31 C 5.610636 1.356952 4.059869 3.683418 3.672589 32 H 8.042961 6.912018 6.817552 4.792459 3.126637 33 H 6.810447 3.413747 5.071560 4.312579 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239722 35 H 2.847546 2.278040 6.220739 3.355054 4.117341 36 H 2.453638 7.246023 10.610098 6.049413 6.881904 37 H 4.423387 8.706391 11.363864 6.572730 7.289956 38 H 6.768910 10.780681 12.683230 7.976345 8.785499 39 H 7.115220 9.734270 9.769413 5.797208 7.455054 40 H 4.919305 7.364941 7.984189 3.631932 5.624710 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867534 4.502978 2.590885 5.991413 6.106857 43 H 7.360231 2.554600 4.506157 5.763608 5.426959 44 H 4.183808 2.295735 6.144391 3.359279 2.073743 45 H 3.538319 3.824624 6.766956 2.722055 2.044134 46 H 4.193656 4.642430 5.468621 2.623059 5.181059 47 H 3.433571 4.388199 6.569996 3.939740 5.961105 48 H 4.592873 3.472056 4.882123 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432608 0.000000 9 N 9.149264 11.237308 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921155 0.000000 11 C 2.200627 1.319500 5.665801 11.311902 2.087752 12 C 2.439872 3.603095 3.364710 10.017394 3.477220 13 C 3.301298 4.419159 2.967135 9.999874 4.296952 14 C 4.615488 5.900660 2.476433 10.045381 5.733947 15 C 5.743533 6.938407 3.180578 10.374799 6.788717 16 C 4.729651 6.442597 1.300667 8.885578 5.999328 17 C 6.068906 8.068111 2.302819 7.749407 7.381044 18 C 5.264258 7.382534 1.381664 6.857067 6.567435 19 C 8.224918 10.370669 6.488141 1.157405 9.082112 20 C 5.637720 7.871334 2.467401 5.383580 6.859017 21 C 6.541307 8.786187 3.729549 4.825828 7.717221 22 C 7.255397 9.500443 4.874464 3.505107 8.323709 23 C 7.174386 9.384616 5.086545 2.591374 8.151750 24 C 6.358380 8.531347 4.254271 3.505655 7.340058 25 C 5.537575 7.736015 2.876126 4.827037 6.652805 26 C 4.022998 4.375545 4.426774 11.337371 4.657857 27 C 4.395450 4.489932 5.188276 11.514702 4.783508 28 C 5.476125 5.062859 6.534210 12.830033 5.627243 29 C 6.166164 5.513882 7.205031 13.913366 6.297140 30 C 5.907451 5.417142 6.681961 13.776644 6.201915 31 C 4.903029 4.865867 5.356561 12.553367 5.429958 32 H 2.098294 2.150995 6.361564 9.625161 1.081061 33 H 3.229553 2.145934 6.159738 12.257688 3.146797 34 H 3.250233 5.039392 1.919907 8.150980 4.393028 35 H 5.092200 6.131670 3.316636 10.936947 6.147864 36 H 6.943808 8.962658 3.345273 7.701460 8.240412 37 H 6.911997 9.107153 4.065517 5.629614 8.110970 38 H 8.082991 10.306134 5.830620 3.487293 9.118378 39 H 6.613864 8.678321 4.894426 3.488332 7.476726 40 H 5.131984 7.228459 2.532330 5.639995 6.226059 41 H 4.191000 4.563752 4.939641 10.716488 4.592855 42 H 7.111515 6.237770 8.277652 14.915632 7.120105 43 H 6.700897 6.082269 7.437735 14.683269 6.966976 44 H 3.266066 3.955199 4.073741 10.944530 4.121089 45 H 2.527300 4.182735 2.756273 9.189054 3.751295 46 H 5.641320 6.969592 3.005532 9.657303 6.671870 47 H 6.641894 7.926184 3.474334 10.554232 7.748350 48 H 6.090517 6.952425 4.187092 11.338871 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506939 2.481673 17 C 7.239227 4.809192 4.825265 3.916772 4.665013 18 C 6.686485 4.391024 4.274988 3.672852 4.350971 19 C 10.358500 8.947691 8.922361 8.919752 9.277944 20 C 7.391768 5.362233 5.284862 4.937153 5.489373 21 C 8.368555 6.395456 6.521921 6.142964 6.775340 22 C 9.240981 7.469331 7.586044 7.340183 7.892902 23 C 9.242376 7.658015 7.620099 7.538594 7.942919 24 C 8.367771 6.821671 6.596157 6.599913 6.886182 25 C 7.400088 5.630721 5.345064 5.240328 5.575318 26 C 3.313171 2.515603 1.525463 2.537329 2.997995 27 C 3.738915 3.583959 2.536365 3.621035 3.662654 28 C 4.396485 4.719065 3.806066 4.763653 4.651900 29 C 4.696325 5.076560 4.348409 5.118541 5.091852 30 C 4.359017 4.386288 3.844260 4.417084 4.634196 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221943 6.637959 7.639065 33 H 1.080374 2.860614 3.598089 4.874938 5.922504 34 H 4.402008 2.664052 1.930562 2.481865 3.077045 35 H 4.909904 2.738129 2.163833 1.091723 2.153310 36 H 8.162125 5.770334 5.884800 4.952559 5.661529 37 H 8.609058 6.547679 6.810593 6.305277 7.047594 38 H 10.072806 8.327284 8.545053 8.269004 8.869981 39 H 8.617785 7.278202 6.938110 7.076295 7.229274 40 H 6.859950 5.149696 4.633931 4.619292 4.804865 41 H 4.034843 3.830483 2.733434 3.865115 3.816597 42 H 5.526357 6.123513 5.431217 6.168414 6.054659 43 H 4.999483 5.062630 4.689744 5.088638 5.344960 44 H 2.720249 1.089659 2.184908 2.813069 4.225128 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079802 4.222639 2.784074 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171219 1.091845 48 H 5.884018 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288421 6.767349 27 C 4.877298 7.243260 6.561711 10.530332 7.377812 28 C 6.126836 8.530623 7.910376 11.865961 8.755130 29 C 6.576016 8.989336 8.553931 12.910052 9.549223 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764550 32 H 6.785723 7.984641 7.082784 8.880398 7.163830 33 H 5.739850 7.647301 7.230532 11.274135 8.085514 34 H 2.440576 4.189890 3.175288 7.094583 3.780698 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401501 40 H 3.784572 4.022161 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290541 9.775029 6.920302 42 H 7.639172 10.054605 9.629458 13.928012 10.619021 43 H 6.510930 8.775452 8.659522 13.611423 9.864671 44 H 3.387555 5.160651 5.010416 9.858805 6.122902 45 H 2.569595 3.956145 3.547218 8.105839 4.479176 46 H 2.769332 4.791461 4.198195 8.597399 5.102188 47 H 2.685131 4.464744 4.392200 9.447993 5.588155 48 H 3.436934 5.698751 5.407207 10.257780 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025834 7.925223 6.718580 27 C 8.702358 9.609275 9.365982 8.151929 7.069590 28 C 10.082461 10.990688 10.724892 9.489886 8.430604 29 C 10.839066 11.846247 11.706688 10.527062 9.387251 30 C 10.316605 11.422691 11.445183 10.360498 9.133004 31 C 8.963089 10.091950 10.173920 9.140494 7.882356 32 H 7.932041 8.370565 8.093646 7.335645 6.839904 33 H 9.088247 10.046393 10.106996 9.216745 8.168248 34 H 5.105100 5.995795 5.839288 4.726785 3.539098 35 H 6.797044 8.065451 8.393845 7.543033 6.170830 36 H 2.929237 4.246298 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263761 9.056433 8.681530 7.414567 6.433126 42 H 11.915779 12.912221 12.744278 11.544224 10.425865 43 H 11.040889 12.199058 12.305120 11.267111 10.007128 44 H 7.076801 8.229008 8.539951 7.771950 6.543460 45 H 5.409919 6.503091 6.797950 6.086235 4.904916 46 H 6.455303 7.445011 7.325344 6.172315 4.940652 47 H 6.782598 7.941487 8.097283 7.135716 5.821660 48 H 7.837346 8.942428 8.944958 7.838033 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626307 5.613464 6.430379 7.190239 7.201221 33 H 3.165540 3.688732 4.093389 4.082914 3.606007 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308995 8.318915 9.601051 10.029753 9.215691 37 H 8.331540 9.142547 10.508416 11.151104 10.504486 38 H 10.046122 10.630318 12.013481 12.839008 12.368968 39 H 8.149185 8.191936 9.477360 10.607106 10.581923 40 H 5.904985 6.139351 7.478309 8.484645 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319640 3.649066 4.727846 5.433580 5.217389 47 H 4.007876 4.724284 5.633888 5.957078 5.405070 48 H 2.671969 3.194762 3.927382 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466823 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023624 4.981176 0.000000 35 H 2.827907 7.126651 4.780189 3.483850 0.000000 36 H 7.860917 8.795553 8.574464 5.230538 5.211481 37 H 9.129062 8.393165 9.261687 5.632887 6.806447 38 H 11.022801 9.123263 10.880930 7.018001 8.931542 39 H 9.437727 7.382162 9.493412 5.012823 8.081814 40 H 7.130760 6.479316 7.590640 2.756802 5.632944 41 H 3.363415 5.279276 4.251912 3.182750 4.521278 42 H 3.383811 7.968602 4.847262 6.933354 6.052418 43 H 2.132497 7.987006 4.103278 6.554115 4.562709 44 H 2.800019 5.158783 2.677951 3.644742 2.561293 45 H 4.098950 4.602360 3.784041 2.559298 3.028778 46 H 4.242227 7.415054 6.259000 2.653795 3.060115 47 H 4.428845 8.596129 6.840315 3.881970 2.514162 48 H 3.069509 7.887974 5.750335 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815222 10.099838 7.351945 5.456924 42 H 11.091021 12.233360 13.910172 11.583260 9.503003 43 H 9.723188 11.144956 13.113463 11.541368 9.239342 44 H 6.056311 7.087365 9.032849 8.286823 6.107791 45 H 4.864613 5.513147 7.318926 6.656102 4.598724 46 H 5.799014 6.885488 8.468981 6.399585 4.061892 47 H 5.351708 6.963011 8.869602 7.555411 5.164429 48 H 6.691913 8.110870 9.929651 8.105686 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513880 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490848 6.387299 6.050753 4.763298 4.411551 47 H 4.893551 6.870189 5.983267 4.909132 4.829106 48 H 3.557949 5.131630 4.544970 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516759510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000007 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2669 38. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2948 930. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000047 0.000000713 0.000000237 2 9 0.000000337 0.000001111 0.000000668 3 9 -0.000000364 0.000000410 -0.000000074 4 8 -0.000000164 -0.000000023 -0.000000070 5 7 0.000000673 -0.000000205 0.000000423 6 7 0.000000727 -0.000000524 0.000000223 7 7 0.000001092 -0.000000497 0.000000492 8 7 -0.000000194 0.000000029 -0.000000158 9 7 -0.000000457 -0.000002125 -0.000001115 10 6 0.000000924 -0.000000804 0.000000293 11 6 0.000000904 -0.000000111 0.000000470 12 6 0.000000464 0.000000157 0.000000364 13 6 0.000000064 0.000000389 0.000000112 14 6 -0.000000172 0.000000639 0.000000179 15 6 -0.000000587 0.000000821 -0.000000067 16 6 -0.000000247 0.000000486 0.000000022 17 6 -0.000000067 0.000000274 0.000000055 18 6 -0.000000194 -0.000000102 -0.000000041 19 6 -0.000000463 -0.000001736 -0.000000995 20 6 -0.000000217 -0.000000504 -0.000000382 21 6 -0.000000077 -0.000000695 -0.000000314 22 6 -0.000000113 -0.000001104 -0.000000543 23 6 -0.000000363 -0.000001341 -0.000000735 24 6 -0.000000499 -0.000001181 -0.000000730 25 6 -0.000000438 -0.000000751 -0.000000556 26 6 0.000000014 0.000000545 0.000000228 27 6 -0.000000215 0.000000402 0.000000078 28 6 -0.000000169 0.000000565 0.000000123 29 6 -0.000000033 0.000000960 0.000000341 30 6 0.000000123 0.000001141 0.000000542 31 6 0.000000229 0.000000890 0.000000509 32 1 0.000000983 -0.000001128 0.000000182 33 1 0.000000917 0.000000199 0.000000652 34 1 -0.000000143 -0.000000142 -0.000000174 35 1 -0.000000021 0.000000926 0.000000359 36 1 -0.000000043 0.000000250 0.000000069 37 1 0.000000058 -0.000000491 -0.000000159 38 1 -0.000000049 -0.000001223 -0.000000535 39 1 -0.000000657 -0.000001361 -0.000000941 40 1 -0.000000541 -0.000000624 -0.000000592 41 1 -0.000000288 0.000000094 -0.000000157 42 1 -0.000000056 0.000001106 0.000000391 43 1 0.000000273 0.000001427 0.000000726 44 1 0.000000655 0.000000467 0.000000600 45 1 0.000000535 0.000000044 0.000000335 46 1 -0.000000781 0.000000559 -0.000000273 47 1 -0.000000766 0.000001046 -0.000000070 48 1 -0.000000639 0.000001020 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000025 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 49 DE= 1.55D-11 DEPred=-2.57D-11 R=-6.02D-01 Trust test=-6.02D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00279 0.00314 0.00375 0.00733 Eigenvalues --- 0.00880 0.01015 0.01429 0.01501 0.01645 Eigenvalues --- 0.01819 0.01903 0.02054 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02266 0.02268 Eigenvalues --- 0.02286 0.02295 0.02302 0.02331 0.02363 Eigenvalues --- 0.02503 0.02524 0.02554 0.03200 0.04378 Eigenvalues --- 0.04632 0.04939 0.05171 0.05458 0.05523 Eigenvalues --- 0.05613 0.06002 0.06639 0.06743 0.07134 Eigenvalues --- 0.07324 0.08400 0.08561 0.09534 0.12646 Eigenvalues --- 0.15200 0.15736 0.15858 0.15983 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16025 0.16146 0.16248 0.17268 0.17290 Eigenvalues --- 0.18729 0.19352 0.21224 0.22032 0.22203 Eigenvalues --- 0.22829 0.23062 0.23265 0.23343 0.23717 Eigenvalues --- 0.24191 0.24534 0.24812 0.24977 0.24992 Eigenvalues --- 0.25075 0.25571 0.25681 0.25896 0.26540 Eigenvalues --- 0.27781 0.29365 0.29573 0.30180 0.30682 Eigenvalues --- 0.31878 0.33062 0.34013 0.34557 0.34659 Eigenvalues --- 0.34710 0.34919 0.34952 0.35100 0.35498 Eigenvalues --- 0.35537 0.35570 0.35595 0.35609 0.35703 Eigenvalues --- 0.35826 0.35947 0.36023 0.36267 0.36355 Eigenvalues --- 0.38820 0.40454 0.40850 0.42476 0.42777 Eigenvalues --- 0.43262 0.43586 0.45957 0.46121 0.46923 Eigenvalues --- 0.47053 0.47275 0.47421 0.47572 0.47839 Eigenvalues --- 0.48327 0.48637 0.49933 0.51705 0.52240 Eigenvalues --- 0.52707 0.53446 0.54015 0.56011 0.60064 Eigenvalues --- 0.64582 0.66929 1.30901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.39404885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29210021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.012574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926439 6.673678 2 9 0 -1.989192 10.819250 2.821685 3 9 0 2.367817 9.375965 -0.054681 4 8 0 1.084458 8.418384 4.470085 5 7 0 1.125824 11.197559 5.089226 6 7 0 2.143342 10.918544 5.935431 7 7 0 2.702016 12.623214 4.566719 8 7 0 -0.492367 7.381515 6.489988 9 7 0 3.769347 4.254678 11.990045 10 6 0 3.060301 11.796717 5.583447 11 6 0 1.480098 12.213169 4.284125 12 6 0 -0.101819 10.427958 5.115949 13 6 0 -0.055076 9.191357 4.179760 14 6 0 -1.351209 8.339295 4.373915 15 6 0 -1.369010 7.117973 3.443997 16 6 0 -1.478380 7.879591 5.803377 17 6 0 -2.193863 7.228659 8.034178 18 6 0 -0.874550 7.012715 7.765495 19 6 0 2.985408 4.722474 11.278573 20 6 0 0.121006 6.429783 8.682257 21 6 0 -0.114470 6.371324 10.060175 22 6 0 0.818221 5.810009 10.914139 23 6 0 2.013890 5.301813 10.397218 24 6 0 2.264405 5.361826 9.023736 25 6 0 1.322462 5.922317 8.177956 26 6 0 0.069884 9.649343 2.730046 27 6 0 1.179055 9.294863 1.966311 28 6 0 1.283544 9.734263 0.658469 29 6 0 0.320780 10.524756 0.057936 30 6 0 -0.791022 10.885639 0.808392 31 6 0 -0.892836 10.445726 2.114718 32 1 0 4.018886 11.848112 6.080604 33 1 0 0.824966 12.618482 3.526674 34 1 0 0.912618 7.973323 5.323017 35 1 0 -2.207694 8.974833 4.140717 36 1 0 -2.744128 7.002865 8.934789 37 1 0 -1.027554 6.782095 10.475296 38 1 0 0.628885 5.770799 11.980389 39 1 0 3.191669 4.967626 8.624566 40 1 0 1.511215 5.963479 7.112505 41 1 0 1.954044 8.677397 2.399046 42 1 0 0.441164 10.847253 -0.969014 43 1 0 -1.579469 11.502605 0.394519 44 1 0 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6.332797 9.531500 4.986541 5.953589 18 C 2.540037 6.338248 8.789372 4.083301 5.355075 19 C 8.187406 11.551462 12.266990 7.976770 9.148376 20 C 3.984808 7.620149 9.490113 4.756592 6.054025 21 C 4.699681 8.700251 10.839738 6.072642 7.038551 22 C 6.072288 9.922796 11.637539 6.957035 7.940398 23 C 6.758192 10.190951 11.223465 6.760751 7.982685 24 C 6.291554 9.292040 9.926815 5.609862 7.129692 25 C 4.977350 7.977258 8.988702 4.476081 6.116134 26 C 5.273587 2.369995 3.620765 2.360585 3.012924 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590283 4.070320 1.346332 4.037276 4.668803 29 C 7.835928 3.614001 2.350057 4.948442 5.139518 30 C 6.923992 2.343793 3.605867 4.797164 4.700759 31 C 5.610630 1.356952 4.059869 3.683418 3.672593 32 H 8.042933 6.912027 6.817570 4.792460 3.126637 33 H 6.810437 3.413756 5.071530 4.312562 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239723 35 H 2.847545 2.278039 6.220738 3.355054 4.117344 36 H 2.453639 7.246017 10.610097 6.049409 6.881884 37 H 4.423389 8.706385 11.363852 6.572716 7.289932 38 H 6.768911 10.780679 12.683218 7.976335 8.785488 39 H 7.115218 9.734282 9.769417 5.797221 7.455092 40 H 4.919303 7.364951 7.984197 3.631950 5.624747 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867531 4.502978 2.590885 5.991413 6.106860 43 H 7.360225 2.554600 4.506157 5.763608 5.426964 44 H 4.183793 2.295735 6.144389 3.359279 2.073744 45 H 3.538296 3.824622 6.766956 2.722055 2.044134 46 H 4.193668 4.642431 5.468625 2.623059 5.181057 47 H 3.433591 4.388199 6.569997 3.939740 5.961104 48 H 4.592885 3.472058 4.882122 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432609 0.000000 9 N 9.149281 11.237320 7.628234 0.000000 10 C 1.317533 1.358382 5.739100 9.921169 0.000000 11 C 2.200627 1.319500 5.665804 11.311916 2.087753 12 C 2.439871 3.603095 3.364718 10.017410 3.477220 13 C 3.301302 4.419156 2.967137 9.999878 4.296953 14 C 4.615489 5.900659 2.476432 10.045378 5.733947 15 C 5.743535 6.938403 3.180569 10.374782 6.788717 16 C 4.729644 6.442592 1.300667 8.885577 5.999322 17 C 6.068882 8.068093 2.302819 7.749407 7.381021 18 C 5.264248 7.382527 1.381664 6.857067 6.567424 19 C 8.224933 10.370679 6.488141 1.157405 9.082123 20 C 5.637719 7.871332 2.467401 5.383580 6.859013 21 C 6.541287 8.786170 3.729548 4.825828 7.717198 22 C 7.255385 9.500431 4.874463 3.505107 8.323693 23 C 7.174397 9.384623 5.086544 2.591374 8.151757 24 C 6.358412 8.531369 4.254271 3.505655 7.340086 25 C 5.537603 7.736034 2.876126 4.827037 6.652829 26 C 4.023008 4.375545 4.426775 11.337373 4.657865 27 C 4.395463 4.489928 5.188275 11.514699 4.783516 28 C 5.476139 5.062857 6.534210 12.830030 5.627254 29 C 6.166177 5.513886 7.205031 13.913365 6.297153 30 C 5.907462 5.417150 6.681962 13.776646 6.201928 31 C 4.903038 4.865874 5.356562 12.553370 5.429968 32 H 2.098294 2.150995 6.361563 9.625175 1.081061 33 H 3.229553 2.145934 6.159742 12.257701 3.146797 34 H 3.250239 5.039386 1.919907 8.150980 4.393028 35 H 5.092202 6.131673 3.316637 10.936948 6.147867 36 H 6.943778 8.962636 3.345273 7.701460 8.240382 37 H 6.911959 9.107122 4.065515 5.629614 8.110930 38 H 8.082968 10.306113 5.830619 3.487293 9.118351 39 H 6.613914 8.678359 4.894426 3.488331 7.476773 40 H 5.132033 7.228493 2.532330 5.639996 6.226103 41 H 4.191013 4.563742 4.939640 10.716483 4.592861 42 H 7.111529 6.237774 8.277652 14.915631 7.120120 43 H 6.700907 6.082280 7.437736 14.683273 6.966989 44 H 3.266064 3.955202 4.073751 10.944549 4.121089 45 H 2.527295 4.182735 2.756283 9.189075 3.751292 46 H 5.641322 6.969585 3.005520 9.657280 6.671869 47 H 6.641895 7.926181 3.474325 10.554212 7.748349 48 H 6.090521 6.952422 4.187084 11.338853 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391017 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462656 2.976852 2.526392 1.506938 2.481673 17 C 7.239215 4.809181 4.825260 3.916772 4.665019 18 C 6.686481 4.391024 4.274987 3.672851 4.350967 19 C 10.358512 8.947706 8.922365 8.919750 9.277928 20 C 7.391770 5.362240 5.284863 4.937152 5.489365 21 C 8.368546 6.395452 6.521916 6.142962 6.775335 22 C 9.240976 7.469333 7.586042 7.340180 7.892894 23 C 9.242385 7.658028 7.620102 7.538592 7.942904 24 C 8.367793 6.821694 6.596166 6.599911 6.886163 25 C 7.400107 5.630743 5.345073 5.240327 5.575301 26 C 3.313166 2.515603 1.525463 2.537329 2.997995 27 C 3.738903 3.583959 2.536365 3.621036 3.662654 28 C 4.396474 4.719065 3.806066 4.763654 4.651901 29 C 4.696321 5.076559 4.348408 5.118541 5.091853 30 C 4.359019 4.386288 3.844260 4.417084 4.634198 31 C 3.668923 3.103774 2.557280 3.122680 3.614923 32 H 3.131461 4.464035 5.221946 6.637959 7.639066 33 H 1.080374 2.860615 3.598080 4.874936 5.922496 34 H 4.402002 2.664055 1.930563 2.481863 3.077039 35 H 4.909908 2.738130 2.163833 1.091722 2.153310 36 H 8.162109 5.770320 5.884794 4.952559 5.661537 37 H 8.609036 6.547665 6.810583 6.305274 7.047594 38 H 10.072794 8.327280 8.545047 8.269002 8.869975 39 H 8.617818 7.278233 6.938123 7.076293 7.229252 40 H 6.859981 5.149727 4.633946 4.619291 4.804842 41 H 4.034827 3.830483 2.733434 3.865115 3.816597 42 H 5.526353 6.123513 5.431217 6.168414 6.054661 43 H 4.999489 5.062629 4.689743 5.088637 5.344961 44 H 2.720254 1.089659 2.184909 2.813072 4.225131 45 H 3.297629 1.089279 2.176735 2.737725 4.183441 46 H 6.079795 4.222639 2.784075 2.169349 1.091280 47 H 6.848226 4.710745 3.511995 2.171219 1.091845 48 H 5.884013 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288422 6.767348 27 C 4.877297 7.243257 6.561709 10.530330 7.377810 28 C 6.126835 8.530621 7.910374 11.865958 8.755128 29 C 6.576015 8.989334 8.553930 12.910051 9.549222 30 C 5.870150 8.219091 7.962902 12.722842 9.093086 31 C 4.531459 6.861647 6.611897 11.479226 7.764551 32 H 6.785716 7.984613 7.082771 8.880409 7.163823 33 H 5.739849 7.647294 7.230531 11.274146 8.085518 34 H 2.440575 4.189886 3.175286 7.094584 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899745 7.145536 6.290539 9.775025 6.920299 42 H 7.639171 10.054603 9.629456 13.928010 10.619019 43 H 6.510929 8.775448 8.659522 13.611426 9.864672 44 H 3.387556 5.160643 5.010420 9.858823 6.122912 45 H 2.569592 3.956131 3.547219 8.105858 4.479185 46 H 2.769332 4.791465 4.198189 8.597377 5.102176 47 H 2.685132 4.464754 4.392197 9.447974 5.588146 48 H 3.436934 5.698756 5.407204 10.257763 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070826 9.025835 7.925229 6.718586 27 C 8.702351 9.609268 9.365980 8.151932 7.069594 28 C 10.082454 10.990681 10.724889 9.489888 8.430607 29 C 10.839060 11.846242 11.706687 10.527065 9.387254 30 C 10.316601 11.422689 11.445184 10.360503 9.133009 31 C 8.963085 10.091948 10.173923 9.140500 7.882362 32 H 7.932012 8.370544 8.093651 7.335675 6.839929 33 H 9.088243 10.046392 10.107005 9.216763 8.168265 34 H 5.105093 5.995789 5.839288 4.726792 3.539106 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263753 9.056424 8.681526 7.414570 6.433130 42 H 11.915774 12.912216 12.744277 11.544226 10.425868 43 H 11.040887 12.199057 12.305123 11.267117 10.007133 44 H 7.076803 8.229014 8.539967 7.771974 6.543483 45 H 5.409917 6.503095 6.797968 6.086263 4.904943 46 H 6.455294 7.444998 7.325325 6.172291 4.940629 47 H 6.782596 7.941480 8.097267 7.135692 5.821638 48 H 7.837341 8.942419 8.944943 7.838015 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626317 5.613477 6.430397 7.190257 7.201236 33 H 3.165526 3.688707 4.093362 4.082896 3.605999 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989141 5.046241 4.094207 36 H 7.308991 8.318912 9.601049 10.029751 9.215687 37 H 8.331530 9.142535 10.508405 11.151095 10.504478 38 H 10.046116 10.630309 12.013472 12.839000 12.368963 39 H 8.149195 8.191944 9.477366 10.607113 10.581932 40 H 5.904996 6.139362 7.478318 8.484653 8.322849 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920360 4.975480 4.040180 45 H 3.461001 4.488553 5.708032 6.129183 5.423437 46 H 3.319642 3.649068 4.727849 5.433583 5.217392 47 H 4.007876 4.724284 5.633889 5.957078 5.405070 48 H 2.671969 3.194761 3.927382 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466835 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023626 4.981167 0.000000 35 H 2.827906 7.126654 4.780194 3.483849 0.000000 36 H 7.860912 8.795519 8.574455 5.230533 5.211482 37 H 9.129054 8.393117 9.261673 5.632875 6.806447 38 H 11.022797 9.123229 10.880924 7.017992 8.931544 39 H 9.437737 7.382216 9.493438 5.012835 8.081815 40 H 7.130770 6.479363 7.590665 2.756821 5.632945 41 H 3.363415 5.279287 4.251884 3.182749 4.521278 42 H 3.383811 7.968621 4.847243 6.933354 6.052417 43 H 2.132497 7.987022 4.103278 6.554115 4.562708 44 H 2.800018 5.158783 2.677960 3.644746 2.561297 45 H 4.098949 4.602356 3.784045 2.559304 3.028779 46 H 4.242229 7.415055 6.258989 2.653788 3.060115 47 H 4.428845 8.596129 6.840310 3.881965 2.514162 48 H 3.069510 7.887978 5.750326 3.754777 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815209 10.099826 7.351952 5.456936 42 H 11.091019 12.233351 13.910164 11.583266 9.503011 43 H 9.723184 11.144950 13.113460 11.541377 9.239350 44 H 6.056300 7.087357 9.032850 8.286854 6.107820 45 H 4.864596 5.513132 7.318924 6.656139 4.598761 46 H 5.799020 6.885485 8.468970 6.399556 4.061863 47 H 5.351721 6.963017 8.869600 7.555380 5.164398 48 H 6.691921 8.110869 9.929644 8.105664 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974586 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490850 6.387302 6.050755 4.763301 4.411550 47 H 4.893552 6.870190 5.983267 4.909135 4.829105 48 H 3.557947 5.131632 4.544973 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518520151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000009 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2808 2689. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000241 0.000000682 0.000000303 2 9 0.000000372 0.000001131 0.000000657 3 9 -0.000000338 0.000000379 -0.000000089 4 8 -0.000000068 -0.000000054 -0.000000168 5 7 0.000000777 -0.000000090 0.000000377 6 7 0.000000723 -0.000000736 0.000000179 7 7 0.000001015 -0.000000469 0.000000491 8 7 -0.000000268 0.000000154 -0.000000039 9 7 -0.000000549 -0.000002043 -0.000001188 10 6 0.000000933 -0.000000741 0.000000187 11 6 0.000000803 -0.000000138 0.000000615 12 6 0.000000556 0.000000247 0.000000376 13 6 -0.000000068 0.000000242 0.000000212 14 6 -0.000000131 0.000000774 0.000000076 15 6 -0.000000661 0.000000818 -0.000000057 16 6 0.000000173 0.000000295 0.000000220 17 6 -0.000000030 0.000000180 0.000000020 18 6 -0.000000129 -0.000000039 -0.000000209 19 6 -0.000000174 -0.000001926 -0.000000742 20 6 -0.000000251 -0.000000506 -0.000000369 21 6 -0.000000133 -0.000000709 -0.000000395 22 6 -0.000000374 -0.000001041 -0.000000482 23 6 -0.000000358 -0.000001319 -0.000000832 24 6 -0.000000447 -0.000001114 -0.000000918 25 6 -0.000000502 -0.000000672 -0.000000568 26 6 0.000000037 0.000000567 0.000000247 27 6 -0.000000094 0.000000338 -0.000000006 28 6 -0.000000287 0.000000635 0.000000102 29 6 -0.000000002 0.000000936 0.000000376 30 6 0.000000185 0.000001132 0.000000540 31 6 0.000000077 0.000001001 0.000000401 32 1 0.000001014 -0.000001167 0.000000178 33 1 0.000000933 0.000000234 0.000000712 34 1 -0.000000213 -0.000000150 -0.000000126 35 1 -0.000000015 0.000000966 0.000000363 36 1 -0.000000069 0.000000241 0.000000054 37 1 0.000000070 -0.000000569 -0.000000154 38 1 -0.000000064 -0.000001276 -0.000000482 39 1 -0.000000599 -0.000001317 -0.000000929 40 1 -0.000000499 -0.000000597 -0.000000546 41 1 -0.000000298 0.000000066 -0.000000148 42 1 -0.000000059 0.000001102 0.000000411 43 1 0.000000289 0.000001433 0.000000752 44 1 0.000000631 0.000000458 0.000000575 45 1 0.000000481 0.000000034 0.000000363 46 1 -0.000000742 0.000000553 -0.000000252 47 1 -0.000000760 0.000001052 -0.000000065 48 1 -0.000000645 0.000001022 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000621 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 0.000000096 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= 5.00D-12 DEPred=-6.01D-12 R=-8.32D-01 Trust test=-8.32D-01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00141 0.00236 0.00304 0.00381 0.00793 Eigenvalues --- 0.00887 0.01029 0.01420 0.01534 0.01658 Eigenvalues --- 0.01820 0.01901 0.02046 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02232 Eigenvalues --- 0.02236 0.02242 0.02261 0.02266 0.02272 Eigenvalues --- 0.02290 0.02295 0.02302 0.02341 0.02360 Eigenvalues --- 0.02504 0.02525 0.02552 0.03205 0.04385 Eigenvalues --- 0.04643 0.04981 0.05197 0.05477 0.05528 Eigenvalues --- 0.05611 0.05995 0.06743 0.06764 0.07213 Eigenvalues --- 0.07593 0.08481 0.08556 0.09544 0.12636 Eigenvalues --- 0.15400 0.15785 0.15876 0.15986 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16016 Eigenvalues --- 0.16025 0.16160 0.16256 0.17286 0.17502 Eigenvalues --- 0.18733 0.19392 0.21240 0.22033 0.22288 Eigenvalues --- 0.22594 0.23026 0.23341 0.23435 0.23727 Eigenvalues --- 0.24189 0.24512 0.24814 0.24980 0.24995 Eigenvalues --- 0.25095 0.25646 0.25771 0.25931 0.26856 Eigenvalues --- 0.27922 0.29474 0.29603 0.30240 0.30652 Eigenvalues --- 0.31997 0.33068 0.34030 0.34569 0.34665 Eigenvalues --- 0.34715 0.34950 0.34974 0.35100 0.35497 Eigenvalues --- 0.35540 0.35569 0.35595 0.35610 0.35704 Eigenvalues --- 0.35827 0.35949 0.36032 0.36272 0.36368 Eigenvalues --- 0.39014 0.40517 0.40976 0.42446 0.42800 Eigenvalues --- 0.43345 0.43691 0.46056 0.46150 0.46934 Eigenvalues --- 0.47059 0.47281 0.47427 0.47567 0.47967 Eigenvalues --- 0.48387 0.48646 0.49901 0.51717 0.52262 Eigenvalues --- 0.52731 0.53460 0.54011 0.56090 0.60122 Eigenvalues --- 0.64805 0.66996 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.48065059D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19526 0.80474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 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-3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.835164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926421 6.673672 2 9 0 -1.989186 10.819259 2.821692 3 9 0 2.367810 9.375959 -0.054687 4 8 0 1.084457 8.418374 4.470080 5 7 0 1.125833 11.197551 5.089225 6 7 0 2.143359 10.918527 5.935417 7 7 0 2.702022 12.623211 4.566717 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769350 4.254700 11.990055 10 6 0 3.060315 11.796703 5.583433 11 6 0 1.480100 12.213169 4.284130 12 6 0 -0.101811 10.427953 5.115951 13 6 0 -0.055075 9.191354 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369020 7.117978 3.443993 16 6 0 -1.478381 7.879589 5.803376 17 6 0 -2.193868 7.228642 8.034172 18 6 0 -0.874553 7.012709 7.765493 19 6 0 2.985411 4.722492 11.278581 20 6 0 0.121004 6.429783 8.682258 21 6 0 -0.114481 6.371309 10.060173 22 6 0 0.818210 5.810000 10.914140 23 6 0 2.013891 5.301824 10.397223 24 6 0 2.264416 5.361852 9.023744 25 6 0 1.322471 5.922337 8.177962 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179052 9.294859 1.966309 28 6 0 1.283540 9.734261 0.658467 29 6 0 0.320778 10.524760 0.057937 30 6 0 -0.791021 10.885646 0.808396 31 6 0 -0.892833 10.445731 2.114722 32 1 0 4.018905 11.848092 6.080582 33 1 0 0.824961 12.618491 3.526691 34 1 0 0.912618 7.973318 5.323014 35 1 0 -2.207694 8.974840 4.140722 36 1 0 -2.744136 7.002841 8.934779 37 1 0 -1.027574 6.782064 10.475292 38 1 0 0.628868 5.770778 11.980388 39 1 0 3.191688 4.967669 8.624577 40 1 0 1.511231 5.963510 7.112513 41 1 0 1.954039 8.677388 2.399040 42 1 0 0.441161 10.847258 -0.969012 43 1 0 -1.579466 11.502617 0.394526 44 1 0 -0.929757 11.081037 4.841465 45 1 0 -0.239951 10.104688 6.146944 46 1 0 -0.486923 6.499187 3.616894 47 1 0 -2.260030 6.514183 3.627458 48 1 0 -1.377308 7.427939 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482053 3.871454 5.596475 2.847609 0.000000 6 N 5.977198 5.175236 6.189607 3.085328 1.352499 7 N 7.665683 5.320412 5.658066 4.506274 2.188582 8 N 2.551362 5.245468 7.415605 2.764322 4.375252 9 N 9.342020 12.661479 13.163108 9.005268 10.139666 10 C 7.254651 5.837814 6.174784 4.068990 2.084573 11 C 6.630349 4.014681 5.259575 3.819893 1.343563 12 C 4.117900 2.996486 5.825909 2.421319 1.449174 13 C 4.045200 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697769 3.804122 5.594921 2.960310 5.057074 16 C 1.734566 4.218178 7.165837 2.938725 4.277946 17 C 1.718386 6.332801 9.531501 4.986544 5.953601 18 C 2.540037 6.338249 8.789373 4.083303 5.355078 19 C 8.187407 11.551457 12.266994 7.976770 9.148363 20 C 3.984808 7.620147 9.490116 4.756593 6.054022 21 C 4.699680 8.700252 10.839745 6.072649 7.038560 22 C 6.072287 9.922796 11.637546 6.957040 7.940402 23 C 6.758193 10.190946 11.223469 6.760751 7.982675 24 C 6.291555 9.292032 9.926814 5.609856 7.129670 25 C 4.977351 7.977251 8.988700 4.476074 6.116113 26 C 5.273590 2.369995 3.620765 2.360584 3.012923 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139516 30 C 6.923996 2.343793 3.605867 4.797163 4.700756 31 C 5.610635 1.356952 4.059869 3.683418 3.672590 32 H 8.042955 6.912020 6.817556 4.792459 3.126637 33 H 6.810445 3.413749 5.071554 4.312575 2.133332 34 H 4.118743 4.772469 5.744968 0.977292 3.239722 35 H 2.847546 2.278040 6.220739 3.355054 4.117342 36 H 2.453638 7.246022 10.610098 6.049413 6.881900 37 H 4.423388 8.706390 11.363862 6.572728 7.289952 38 H 6.768910 10.780681 12.683228 7.976343 8.785498 39 H 7.115219 9.734272 9.769413 5.797210 7.455060 40 H 4.919305 7.364942 7.984190 3.631934 5.624715 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360229 2.554600 4.506157 5.763608 5.426961 44 H 4.183805 2.295735 6.144391 3.359279 2.073744 45 H 3.538314 3.824623 6.766956 2.722055 2.044134 46 H 4.193658 4.642430 5.468622 2.623059 5.181059 47 H 3.433575 4.388199 6.569996 3.939740 5.961105 48 H 4.592876 3.472056 4.882122 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432608 0.000000 9 N 9.149267 11.237309 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921156 0.000000 11 C 2.200627 1.319500 5.665801 11.311904 2.087752 12 C 2.439872 3.603095 3.364711 10.017397 3.477220 13 C 3.301298 4.419158 2.967135 9.999875 4.296952 14 C 4.615488 5.900660 2.476433 10.045380 5.733947 15 C 5.743533 6.938406 3.180576 10.374796 6.788717 16 C 4.729649 6.442596 1.300667 8.885578 5.999327 17 C 6.068901 8.068107 2.302819 7.749407 7.381039 18 C 5.264255 7.382532 1.381664 6.857067 6.567432 19 C 8.224920 10.370670 6.488141 1.157405 9.082113 20 C 5.637719 7.871333 2.467401 5.383580 6.859016 21 C 6.541303 8.786184 3.729549 4.825828 7.717216 22 C 7.255395 9.500441 4.874464 3.505107 8.323706 23 C 7.174387 9.384617 5.086545 2.591374 8.151750 24 C 6.358385 8.531349 4.254271 3.505655 7.340061 25 C 5.537578 7.736017 2.876126 4.827037 6.652808 26 C 4.023000 4.375546 4.426774 11.337371 4.657859 27 C 4.395453 4.489932 5.188276 11.514701 4.783510 28 C 5.476128 5.062859 6.534210 12.830033 5.627245 29 C 6.166167 5.513883 7.205031 13.913365 6.297143 30 C 5.907454 5.417144 6.681961 13.776644 6.201918 31 C 4.903031 4.865869 5.356561 12.553367 5.429960 32 H 2.098294 2.150995 6.361563 9.625163 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250233 5.039390 1.919907 8.150980 4.393028 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943801 8.962653 3.345273 7.701460 8.240405 37 H 6.911990 9.107148 4.065517 5.629614 8.110963 38 H 8.082987 10.306130 5.830620 3.487293 9.118374 39 H 6.613871 8.678325 4.894426 3.488332 7.476732 40 H 5.131991 7.228463 2.532329 5.639996 6.226065 41 H 4.191003 4.563750 4.939641 10.716487 4.592856 42 H 7.111518 6.237771 8.277652 14.915632 7.120109 43 H 6.700899 6.082272 7.437735 14.683270 6.966980 44 H 3.266065 3.955200 4.073743 10.944534 4.121089 45 H 2.527299 4.182735 2.756275 9.189058 3.751294 46 H 5.641320 6.969591 3.005530 9.657298 6.671870 47 H 6.641894 7.926183 3.474332 10.554228 7.748350 48 H 6.090518 6.952425 4.187090 11.338868 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391021 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897821 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506938 2.481673 17 C 7.239224 4.809190 4.825264 3.916772 4.665014 18 C 6.686484 4.391024 4.274988 3.672852 4.350970 19 C 10.358501 8.947694 8.922362 8.919752 9.277941 20 C 7.391768 5.362234 5.284862 4.937153 5.489372 21 C 8.368554 6.395456 6.521921 6.142964 6.775339 22 C 9.240980 7.469332 7.586044 7.340182 7.892901 23 C 9.242377 7.658017 7.620100 7.538593 7.942916 24 C 8.367774 6.821675 6.596158 6.599912 6.886178 25 C 7.400090 5.630724 5.345065 5.240328 5.575315 26 C 3.313170 2.515603 1.525463 2.537329 2.997995 27 C 3.738913 3.583959 2.536365 3.621035 3.662654 28 C 4.396483 4.719065 3.806066 4.763653 4.651900 29 C 4.696324 5.076560 4.348409 5.118541 5.091852 30 C 4.359018 4.386288 3.844260 4.417084 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639065 33 H 1.080374 2.860614 3.598087 4.874938 5.922503 34 H 4.402006 2.664052 1.930563 2.481864 3.077044 35 H 4.909905 2.738129 2.163833 1.091722 2.153310 36 H 8.162122 5.770331 5.884798 4.952559 5.661531 37 H 8.609054 6.547677 6.810592 6.305276 7.047594 38 H 10.072804 8.327284 8.545053 8.269004 8.869980 39 H 8.617789 7.278207 6.938111 7.076294 7.229270 40 H 6.859953 5.149700 4.633933 4.619292 4.804860 41 H 4.034840 3.830483 2.733434 3.865115 3.816597 42 H 5.526356 6.123513 5.431217 6.168414 6.054659 43 H 4.999485 5.062630 4.689744 5.088637 5.344960 44 H 2.720250 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079801 4.222639 2.784074 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288421 6.767348 27 C 4.877297 7.243259 6.561710 10.530332 7.377812 28 C 6.126836 8.530622 7.910375 11.865960 8.755130 29 C 6.576015 8.989336 8.553931 12.910051 9.549223 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479223 7.764550 32 H 6.785722 7.984634 7.082781 8.880399 7.163828 33 H 5.739850 7.647299 7.230531 11.274136 8.085514 34 H 2.440576 4.189890 3.175288 7.094583 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401501 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899745 7.145538 6.290541 9.775028 6.920301 42 H 7.639172 10.054605 9.629457 13.928011 10.619021 43 H 6.510930 8.775451 8.659522 13.611423 9.864671 44 H 3.387555 5.160649 5.010417 9.858808 6.122904 45 H 2.569595 3.956142 3.547218 8.105843 4.479178 46 H 2.769332 4.791462 4.198194 8.597394 5.102186 47 H 2.685131 4.464746 4.392199 9.447989 5.588153 48 H 3.436934 5.698752 5.407207 10.257776 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070829 9.025834 7.925224 6.718580 27 C 8.702357 9.609274 9.365981 8.151929 7.069590 28 C 10.082460 10.990687 10.724891 9.489886 8.430604 29 C 10.839065 11.846246 11.706687 10.527062 9.387251 30 C 10.316604 11.422691 11.445183 10.360498 9.133005 31 C 8.963088 10.091950 10.173921 9.140494 7.882357 32 H 7.932035 8.370561 8.093646 7.335649 6.839907 33 H 9.088247 10.046393 10.106997 9.216747 8.168250 34 H 5.105099 5.995794 5.839287 4.726786 3.539099 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929237 4.246298 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263760 9.056431 8.681529 7.414567 6.433126 42 H 11.915779 12.912220 12.744278 11.544224 10.425865 43 H 11.040889 12.199058 12.305121 11.267112 10.007128 44 H 7.076802 8.229010 8.539954 7.771954 6.543464 45 H 5.409919 6.503092 6.797954 6.086240 4.904921 46 H 6.455301 7.445008 7.325340 6.172311 4.940647 47 H 6.782597 7.941485 8.097280 7.135712 5.821656 48 H 7.837345 8.942426 8.944955 7.838029 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626309 5.613467 6.430384 7.190243 7.201224 33 H 3.165538 3.688727 4.093383 4.082911 3.606005 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308994 8.318914 9.601051 10.029753 9.215690 37 H 8.331538 9.142545 10.508414 11.151103 10.504485 38 H 10.046121 10.630317 12.013480 12.839007 12.368968 39 H 8.149186 8.191936 9.477360 10.607107 10.581924 40 H 5.904986 6.139352 7.478310 8.484646 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649066 4.727847 5.433580 5.217390 47 H 4.007876 4.724284 5.633888 5.957078 5.405070 48 H 2.671969 3.194762 3.927382 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466826 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023624 4.981174 0.000000 35 H 2.827907 7.126652 4.780191 3.483850 0.000000 36 H 7.860916 8.795546 8.574462 5.230537 5.211481 37 H 9.129061 8.393156 9.261686 5.632885 6.806447 38 H 11.022801 9.123257 10.880929 7.018000 8.931543 39 H 9.437728 7.382170 9.493415 5.012824 8.081813 40 H 7.130761 6.479322 7.590643 2.756804 5.632944 41 H 3.363415 5.279278 4.251906 3.182750 4.521278 42 H 3.383811 7.968606 4.847258 6.933354 6.052418 43 H 2.132497 7.987010 4.103279 6.554115 4.562709 44 H 2.800019 5.158783 2.677953 3.644743 2.561294 45 H 4.098950 4.602360 3.784042 2.559300 3.028778 46 H 4.242228 7.415054 6.258998 2.653794 3.060115 47 H 4.428845 8.596129 6.840314 3.881969 2.514162 48 H 3.069509 7.887974 5.750333 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815220 10.099836 7.351946 5.456925 42 H 11.091021 12.233359 13.910170 11.583260 9.503004 43 H 9.723187 11.144956 13.113463 11.541369 9.239343 44 H 6.056309 7.087365 9.032850 8.286828 6.107795 45 H 4.864609 5.513146 7.318927 6.656108 4.598730 46 H 5.799015 6.885487 8.468978 6.399580 4.061886 47 H 5.351711 6.963012 8.869602 7.555405 5.164423 48 H 6.691915 8.110869 9.929650 8.105682 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974588 4.513880 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490849 6.387300 6.050753 4.763299 4.411551 47 H 4.893551 6.870189 5.983267 4.909133 4.829105 48 H 3.557949 5.131631 4.544971 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517330510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000007 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2950 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3132 1531. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000711 0.000000255 2 9 0.000000341 0.000001114 0.000000659 3 9 -0.000000363 0.000000408 -0.000000074 4 8 -0.000000150 -0.000000028 -0.000000089 5 7 0.000000738 -0.000000172 0.000000388 6 7 0.000000701 -0.000000564 0.000000244 7 7 0.000001055 -0.000000513 0.000000452 8 7 -0.000000180 0.000000032 -0.000000158 9 7 -0.000000495 -0.000002100 -0.000001149 10 6 0.000000902 -0.000000785 0.000000277 11 6 0.000000901 -0.000000096 0.000000519 12 6 0.000000485 0.000000174 0.000000381 13 6 0.000000044 0.000000329 0.000000131 14 6 -0.000000168 0.000000650 0.000000174 15 6 -0.000000601 0.000000835 -0.000000061 16 6 -0.000000201 0.000000473 0.000000055 17 6 -0.000000082 0.000000266 0.000000039 18 6 -0.000000193 -0.000000089 -0.000000054 19 6 -0.000000365 -0.000001796 -0.000000906 20 6 -0.000000215 -0.000000508 -0.000000355 21 6 -0.000000091 -0.000000686 -0.000000338 22 6 -0.000000181 -0.000001079 -0.000000529 23 6 -0.000000378 -0.000001328 -0.000000772 24 6 -0.000000487 -0.000001175 -0.000000785 25 6 -0.000000444 -0.000000747 -0.000000563 26 6 0.000000017 0.000000558 0.000000221 27 6 -0.000000192 0.000000392 0.000000063 28 6 -0.000000177 0.000000574 0.000000114 29 6 -0.000000033 0.000000959 0.000000346 30 6 0.000000128 0.000001137 0.000000552 31 6 0.000000205 0.000000913 0.000000481 32 1 0.000000993 -0.000001134 0.000000185 33 1 0.000000930 0.000000197 0.000000663 34 1 -0.000000166 -0.000000132 -0.000000170 35 1 -0.000000013 0.000000933 0.000000358 36 1 -0.000000044 0.000000251 0.000000067 37 1 0.000000069 -0.000000499 -0.000000158 38 1 -0.000000046 -0.000001228 -0.000000514 39 1 -0.000000645 -0.000001364 -0.000000939 40 1 -0.000000534 -0.000000626 -0.000000583 41 1 -0.000000289 0.000000092 -0.000000155 42 1 -0.000000056 0.000001105 0.000000393 43 1 0.000000275 0.000001425 0.000000730 44 1 0.000000647 0.000000465 0.000000595 45 1 0.000000521 0.000000040 0.000000347 46 1 -0.000000770 0.000000554 -0.000000269 47 1 -0.000000763 0.000001046 -0.000000070 48 1 -0.000000640 0.000001017 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 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 51 DE= -5.18D-11 DEPred=-3.84D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00273 0.00312 0.00375 0.00737 Eigenvalues --- 0.00878 0.01018 0.01425 0.01509 0.01645 Eigenvalues --- 0.01819 0.01904 0.02056 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02232 Eigenvalues --- 0.02237 0.02241 0.02261 0.02266 0.02268 Eigenvalues --- 0.02287 0.02295 0.02303 0.02332 0.02365 Eigenvalues --- 0.02504 0.02526 0.02557 0.03197 0.04380 Eigenvalues --- 0.04630 0.04942 0.05172 0.05455 0.05520 Eigenvalues --- 0.05611 0.06003 0.06624 0.06744 0.07113 Eigenvalues --- 0.07327 0.08402 0.08565 0.09535 0.12648 Eigenvalues --- 0.15121 0.15706 0.15857 0.15983 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16023 0.16151 0.16229 0.17257 0.17283 Eigenvalues --- 0.18728 0.19330 0.21246 0.22031 0.22183 Eigenvalues --- 0.22792 0.23066 0.23245 0.23349 0.23717 Eigenvalues --- 0.24188 0.24533 0.24808 0.24978 0.24989 Eigenvalues --- 0.25072 0.25608 0.25670 0.25892 0.26580 Eigenvalues --- 0.27863 0.29381 0.29560 0.30178 0.30626 Eigenvalues --- 0.31907 0.33074 0.34013 0.34556 0.34652 Eigenvalues --- 0.34710 0.34915 0.34955 0.35105 0.35496 Eigenvalues --- 0.35537 0.35570 0.35595 0.35606 0.35708 Eigenvalues --- 0.35829 0.35949 0.36021 0.36267 0.36351 Eigenvalues --- 0.38819 0.40445 0.40977 0.42477 0.42777 Eigenvalues --- 0.43247 0.43571 0.45919 0.46126 0.46924 Eigenvalues --- 0.47039 0.47273 0.47434 0.47564 0.47830 Eigenvalues --- 0.48332 0.48641 0.49828 0.51624 0.52204 Eigenvalues --- 0.52733 0.53476 0.54022 0.56039 0.60044 Eigenvalues --- 0.64405 0.66960 1.30983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.03787164D-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= 2.29195056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 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2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 0.00001 0.00001 1.27112 D6 -0.83632 0.00000 0.00000 0.00001 0.00001 -0.83631 D7 -2.93515 -0.00000 0.00000 0.00001 0.00001 -2.93514 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 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0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.676943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926437 6.673677 2 9 0 -1.989191 10.819252 2.821686 3 9 0 2.367816 9.375964 -0.054682 4 8 0 1.084458 8.418382 4.470084 5 7 0 1.125826 11.197557 5.089226 6 7 0 2.143345 10.918541 5.935428 7 7 0 2.702017 12.623214 4.566718 8 7 0 -0.492368 7.381515 6.489988 9 7 0 3.769347 4.254682 11.990047 10 6 0 3.060303 11.796715 5.583444 11 6 0 1.480098 12.213169 4.284125 12 6 0 -0.101818 10.427957 5.115949 13 6 0 -0.055075 9.191356 4.179760 14 6 0 -1.351209 8.339295 4.373915 15 6 0 -1.369011 7.117974 3.443996 16 6 0 -1.478380 7.879591 5.803377 17 6 0 -2.193864 7.228657 8.034177 18 6 0 -0.874551 7.012714 7.765495 19 6 0 2.985409 4.722477 11.278574 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114472 6.371321 10.060174 22 6 0 0.818219 5.810007 10.914140 23 6 0 2.013890 5.301814 10.397219 24 6 0 2.264407 5.361830 9.023737 25 6 0 1.322464 5.922321 8.177957 26 6 0 0.069884 9.649343 2.730046 27 6 0 1.179055 9.294862 1.966311 28 6 0 1.283544 9.734263 0.658469 29 6 0 0.320780 10.524757 0.057936 30 6 0 -0.791022 10.885640 0.808393 31 6 0 -0.892835 10.445727 2.114718 32 1 0 4.018890 11.848108 6.080599 33 1 0 0.824964 12.618484 3.526677 34 1 0 0.912618 7.973322 5.323017 35 1 0 -2.207694 8.974834 4.140718 36 1 0 -2.744130 7.002862 8.934787 37 1 0 -1.027558 6.782089 10.475296 38 1 0 0.628882 5.770795 11.980389 39 1 0 3.191673 4.967634 8.624568 40 1 0 1.511218 5.963484 7.112507 41 1 0 1.954044 8.677395 2.399045 42 1 0 0.441163 10.847254 -0.969013 43 1 0 -1.579468 11.502608 0.394520 44 1 0 -0.929764 11.081039 4.841460 45 1 0 -0.239959 10.104694 6.146943 46 1 0 -0.486913 6.499186 3.616901 47 1 0 -2.260020 6.514176 3.627460 48 1 0 -1.377297 7.427932 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917735 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482039 3.871457 5.596475 2.847607 0.000000 6 N 5.977181 5.175239 6.189616 3.085331 1.352499 7 N 7.665670 5.320418 5.658061 4.506267 2.188582 8 N 2.551362 5.245469 7.415604 2.764323 4.375256 9 N 9.342020 12.661484 13.163105 9.005269 10.139678 10 C 7.254635 5.837819 6.174791 4.068988 2.084573 11 C 6.630338 4.014686 5.259565 3.819885 1.343563 12 C 4.117888 2.996487 5.825909 2.421319 1.449174 13 C 4.045195 2.869705 4.882108 1.407236 2.499300 14 C 2.847116 2.994431 5.875228 2.438847 3.849290 15 C 3.697777 3.804123 5.594922 2.960309 5.057074 16 C 1.734565 4.218177 7.165837 2.938725 4.277943 17 C 1.718386 6.332798 9.531500 4.986541 5.953591 18 C 2.540037 6.338248 8.789372 4.083301 5.355076 19 C 8.187407 11.551461 12.266991 7.976770 9.148374 20 C 3.984808 7.620148 9.490114 4.756592 6.054025 21 C 4.699681 8.700251 10.839740 6.072643 7.038553 22 C 6.072287 9.922796 11.637541 6.957036 7.940399 23 C 6.758193 10.190950 11.223466 6.760751 7.982683 24 C 6.291554 9.292038 9.926815 5.609861 7.129688 25 C 4.977350 7.977257 8.988702 4.476079 6.116130 26 C 5.273587 2.369995 3.620765 2.360585 3.012924 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037275 4.668802 29 C 7.835929 3.614001 2.350057 4.948442 5.139517 30 C 6.923993 2.343793 3.605867 4.797163 4.700759 31 C 5.610630 1.356952 4.059869 3.683418 3.672592 32 H 8.042937 6.912025 6.817567 4.792460 3.126637 33 H 6.810437 3.413754 5.071534 4.312564 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239723 35 H 2.847545 2.278039 6.220738 3.355054 4.117344 36 H 2.453638 7.246017 10.610097 6.049409 6.881887 37 H 4.423389 8.706386 11.363854 6.572718 7.289936 38 H 6.768911 10.780680 12.683220 7.976336 8.785490 39 H 7.115218 9.734280 9.769417 5.797219 7.455087 40 H 4.919303 7.364949 7.984196 3.631947 5.624741 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106860 43 H 7.360226 2.554600 4.506157 5.763608 5.426963 44 H 4.183794 2.295735 6.144389 3.359279 2.073744 45 H 3.538299 3.824622 6.766956 2.722054 2.044134 46 H 4.193666 4.642431 5.468624 2.623059 5.181057 47 H 3.433589 4.388199 6.569997 3.939740 5.961104 48 H 4.592883 3.472058 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432609 0.000000 9 N 9.149280 11.237319 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921168 0.000000 11 C 2.200627 1.319500 5.665803 11.311915 2.087752 12 C 2.439871 3.603095 3.364717 10.017408 3.477219 13 C 3.301301 4.419156 2.967137 9.999878 4.296953 14 C 4.615489 5.900659 2.476432 10.045378 5.733947 15 C 5.743535 6.938403 3.180570 10.374784 6.788717 16 C 4.729645 6.442593 1.300667 8.885578 5.999323 17 C 6.068886 8.068096 2.302819 7.749407 7.381024 18 C 5.264250 7.382528 1.381664 6.857067 6.567426 19 C 8.224931 10.370678 6.488141 1.157405 9.082123 20 C 5.637720 7.871333 2.467401 5.383580 6.859014 21 C 6.541291 8.786173 3.729548 4.825828 7.717202 22 C 7.255388 9.500434 4.874463 3.505107 8.323697 23 C 7.174396 9.384623 5.086545 2.591374 8.151757 24 C 6.358407 8.531366 4.254271 3.505655 7.340082 25 C 5.537599 7.736032 2.876126 4.827037 6.652826 26 C 4.023006 4.375545 4.426775 11.337373 4.657863 27 C 4.395461 4.489928 5.188276 11.514700 4.783515 28 C 5.476137 5.062856 6.534210 12.830031 5.627252 29 C 6.166175 5.513884 7.205031 13.913365 6.297150 30 C 5.907460 5.417148 6.681962 13.776646 6.201925 31 C 4.903036 4.865872 5.356562 12.553370 5.429966 32 H 2.098294 2.150995 6.361564 9.625174 1.081061 33 H 3.229553 2.145934 6.159741 12.257700 3.146797 34 H 3.250238 5.039387 1.919907 8.150980 4.393029 35 H 5.092202 6.131673 3.316637 10.936948 6.147866 36 H 6.943782 8.962639 3.345273 7.701460 8.240386 37 H 6.911965 9.107127 4.065516 5.629614 8.110937 38 H 8.082973 10.306117 5.830620 3.487293 9.118357 39 H 6.613907 8.678353 4.894426 3.488332 7.476767 40 H 5.132025 7.228488 2.532330 5.639996 6.226096 41 H 4.191011 4.563743 4.939640 10.716484 4.592860 42 H 7.111527 6.237773 8.277652 14.915631 7.120117 43 H 6.700905 6.082278 7.437736 14.683273 6.966987 44 H 3.266064 3.955202 4.073750 10.944547 4.121089 45 H 2.527295 4.182735 2.756282 9.189072 3.751292 46 H 5.641322 6.969586 3.005522 9.657283 6.671869 47 H 6.641895 7.926181 3.474326 10.554215 7.748350 48 H 6.090521 6.952422 4.187085 11.338856 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506938 2.481673 17 C 7.239216 4.809182 4.825260 3.916772 4.665018 18 C 6.686482 4.391024 4.274987 3.672851 4.350968 19 C 10.358511 8.947704 8.922365 8.919750 9.277930 20 C 7.391770 5.362239 5.284863 4.937152 5.489366 21 C 8.368548 6.395453 6.521917 6.142963 6.775336 22 C 9.240977 7.469333 7.586042 7.340181 7.892895 23 C 9.242384 7.658026 7.620102 7.538592 7.942906 24 C 8.367790 6.821691 6.596164 6.599911 6.886166 25 C 7.400105 5.630739 5.345071 5.240327 5.575303 26 C 3.313167 2.515603 1.525463 2.537329 2.997995 27 C 3.738905 3.583959 2.536365 3.621036 3.662654 28 C 4.396476 4.719065 3.806066 4.763654 4.651901 29 C 4.696321 5.076560 4.348408 5.118541 5.091853 30 C 4.359018 4.386288 3.844260 4.417084 4.634198 31 C 3.668922 3.103774 2.557280 3.122680 3.614923 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860615 3.598081 4.874936 5.922497 34 H 4.402003 2.664055 1.930563 2.481863 3.077040 35 H 4.909907 2.738130 2.163833 1.091722 2.153310 36 H 8.162111 5.770322 5.884795 4.952559 5.661536 37 H 8.609039 6.547667 6.810585 6.305275 7.047594 38 H 10.072797 8.327281 8.545049 8.269002 8.869976 39 H 8.617813 7.278229 6.938121 7.076293 7.229255 40 H 6.859976 5.149722 4.633944 4.619291 4.804845 41 H 4.034830 3.830483 2.733434 3.865115 3.816597 42 H 5.526353 6.123513 5.431217 6.168414 6.054661 43 H 4.999487 5.062630 4.689744 5.088637 5.344961 44 H 2.720253 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737725 4.183441 46 H 6.079796 4.222639 2.784075 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884014 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288422 6.767349 27 C 4.877297 7.243258 6.561709 10.530331 7.377811 28 C 6.126835 8.530621 7.910374 11.865959 8.755128 29 C 6.576015 8.989334 8.553930 12.910051 9.549222 30 C 5.870150 8.219091 7.962902 12.722842 9.093086 31 C 4.531459 6.861648 6.611897 11.479226 7.764551 32 H 6.785717 7.984617 7.082773 8.880408 7.163825 33 H 5.739849 7.647294 7.230531 11.274145 8.085517 34 H 2.440575 4.189886 3.175286 7.094584 3.780697 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401501 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899745 7.145536 6.290540 9.775026 6.920300 42 H 7.639172 10.054603 9.629456 13.928010 10.619020 43 H 6.510929 8.775448 8.659522 13.611425 9.864672 44 H 3.387556 5.160643 5.010419 9.858820 6.122910 45 H 2.569593 3.956133 3.547218 8.105855 4.479184 46 H 2.769332 4.791465 4.198190 8.597380 5.102177 47 H 2.685132 4.464753 4.392197 9.447977 5.588147 48 H 3.436934 5.698756 5.407204 10.257765 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070827 9.025835 7.925228 6.718585 27 C 8.702352 9.609269 9.365980 8.151932 7.069593 28 C 10.082455 10.990682 10.724890 9.489888 8.430606 29 C 10.839061 11.846243 11.706687 10.527065 9.387254 30 C 10.316602 11.422689 11.445184 10.360502 9.133008 31 C 8.963086 10.091948 10.173923 9.140499 7.882361 32 H 7.932018 8.370548 8.093652 7.335671 6.839926 33 H 9.088244 10.046392 10.107004 9.216761 8.168262 34 H 5.105094 5.995790 5.839288 4.726791 3.539105 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246300 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263754 9.056426 8.681527 7.414569 6.433129 42 H 11.915775 12.912217 12.744277 11.544226 10.425868 43 H 11.040887 12.199057 12.305122 11.267116 10.007132 44 H 7.076802 8.229013 8.539965 7.771970 6.543479 45 H 5.409917 6.503094 6.797965 6.086259 4.904939 46 H 6.455295 7.445000 7.325327 6.172294 4.940632 47 H 6.782596 7.941481 8.097269 7.135696 5.821641 48 H 7.837342 8.942420 8.944945 7.838017 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626315 5.613475 6.430393 7.190253 7.201233 33 H 3.165528 3.688710 4.093366 4.082898 3.605999 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989141 5.046241 4.094207 36 H 7.308991 8.318912 9.601050 10.029751 9.215687 37 H 8.331532 9.142537 10.508407 11.151097 10.504480 38 H 10.046117 10.630310 12.013473 12.839002 12.368964 39 H 8.149193 8.191942 9.477365 10.607112 10.581931 40 H 5.904994 6.139360 7.478316 8.484652 8.322847 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975480 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319642 3.649068 4.727849 5.433583 5.217392 47 H 4.007876 4.724284 5.633889 5.957078 5.405071 48 H 2.671969 3.194761 3.927382 4.236569 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466833 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023626 4.981169 0.000000 35 H 2.827906 7.126653 4.780193 3.483849 0.000000 36 H 7.860913 8.795524 8.574456 5.230534 5.211481 37 H 9.129055 8.393125 9.261676 5.632877 6.806447 38 H 11.022798 9.123235 10.880925 7.017994 8.931544 39 H 9.437735 7.382208 9.493435 5.012833 8.081814 40 H 7.130769 6.479356 7.590661 2.756818 5.632944 41 H 3.363415 5.279285 4.251888 3.182749 4.521278 42 H 3.383811 7.968618 4.847246 6.933354 6.052417 43 H 2.132497 7.987019 4.103277 6.554115 4.562708 44 H 2.800018 5.158783 2.677959 3.644746 2.561296 45 H 4.098949 4.602357 3.784044 2.559303 3.028779 46 H 4.242229 7.415054 6.258990 2.653789 3.060115 47 H 4.428845 8.596129 6.840311 3.881965 2.514162 48 H 3.069510 7.887977 5.750327 3.754778 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815211 10.099828 7.351951 5.456934 42 H 11.091019 12.233353 13.910165 11.583265 9.503009 43 H 9.723184 11.144951 13.113460 11.541376 9.239349 44 H 6.056301 7.087358 9.032850 8.286849 6.107816 45 H 4.864598 5.513135 7.318925 6.656133 4.598755 46 H 5.799020 6.885485 8.468971 6.399560 4.061867 47 H 5.351720 6.963016 8.869600 7.555385 5.164402 48 H 6.691920 8.110869 9.929645 8.105666 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490850 6.387302 6.050755 4.763300 4.411551 47 H 4.893552 6.870190 5.983268 4.909135 4.829105 48 H 3.557947 5.131632 4.544973 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518294621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 1483. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000212 0.000000693 0.000000293 2 9 0.000000370 0.000001123 0.000000664 3 9 -0.000000346 0.000000386 -0.000000082 4 8 -0.000000072 -0.000000053 -0.000000153 5 7 0.000000709 -0.000000097 0.000000400 6 7 0.000000739 -0.000000703 0.000000154 7 7 0.000001030 -0.000000470 0.000000512 8 7 -0.000000268 0.000000137 -0.000000043 9 7 -0.000000419 -0.000002127 -0.000001072 10 6 0.000000962 -0.000000734 0.000000229 11 6 0.000000829 -0.000000175 0.000000564 12 6 0.000000538 0.000000242 0.000000376 13 6 -0.000000037 0.000000278 0.000000213 14 6 -0.000000138 0.000000755 0.000000079 15 6 -0.000000655 0.000000814 -0.000000061 16 6 0.000000126 0.000000304 0.000000215 17 6 -0.000000043 0.000000202 0.000000035 18 6 -0.000000137 -0.000000033 -0.000000250 19 6 -0.000000586 -0.000001676 -0.000001113 20 6 -0.000000258 -0.000000501 -0.000000386 21 6 -0.000000108 -0.000000718 -0.000000310 22 6 -0.000000134 -0.000001137 -0.000000549 23 6 -0.000000260 -0.000001382 -0.000000721 24 6 -0.000000484 -0.000001141 -0.000000679 25 6 -0.000000425 -0.000000722 -0.000000564 26 6 0.000000029 0.000000560 0.000000251 27 6 -0.000000096 0.000000345 -0.000000004 28 6 -0.000000275 0.000000629 0.000000102 29 6 -0.000000005 0.000000938 0.000000374 30 6 0.000000188 0.000001129 0.000000527 31 6 0.000000078 0.000000992 0.000000417 32 1 0.000001006 -0.000001156 0.000000180 33 1 0.000000931 0.000000229 0.000000697 34 1 -0.000000196 -0.000000156 -0.000000125 35 1 -0.000000024 0.000000967 0.000000359 36 1 -0.000000067 0.000000242 0.000000065 37 1 0.000000050 -0.000000542 -0.000000154 38 1 -0.000000078 -0.000001254 -0.000000523 39 1 -0.000000641 -0.000001311 -0.000000944 40 1 -0.000000513 -0.000000599 -0.000000567 41 1 -0.000000298 0.000000072 -0.000000147 42 1 -0.000000060 0.000001101 0.000000412 43 1 0.000000284 0.000001431 0.000000750 44 1 0.000000630 0.000000459 0.000000573 45 1 0.000000488 0.000000033 0.000000350 46 1 -0.000000747 0.000000554 -0.000000254 47 1 -0.000000759 0.000001051 -0.000000066 48 1 -0.000000644 0.000001022 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000069 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= 4.55D-11 DEPred=-2.68D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00235 0.00303 0.00380 0.00783 Eigenvalues --- 0.00887 0.01025 0.01424 0.01525 0.01652 Eigenvalues --- 0.01820 0.01901 0.02043 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02232 Eigenvalues --- 0.02237 0.02242 0.02261 0.02266 0.02270 Eigenvalues --- 0.02289 0.02295 0.02302 0.02335 0.02362 Eigenvalues --- 0.02506 0.02521 0.02555 0.03204 0.04387 Eigenvalues --- 0.04640 0.04965 0.05187 0.05459 0.05525 Eigenvalues --- 0.05609 0.05998 0.06735 0.06753 0.07232 Eigenvalues --- 0.07513 0.08453 0.08555 0.09533 0.12639 Eigenvalues --- 0.15260 0.15780 0.15869 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16016 Eigenvalues --- 0.16025 0.16152 0.16227 0.17285 0.17424 Eigenvalues --- 0.18720 0.19376 0.21263 0.22033 0.22285 Eigenvalues --- 0.22656 0.23031 0.23335 0.23403 0.23725 Eigenvalues --- 0.24183 0.24515 0.24815 0.24980 0.24993 Eigenvalues --- 0.25088 0.25628 0.25786 0.25934 0.26983 Eigenvalues --- 0.27950 0.29479 0.29570 0.30221 0.30584 Eigenvalues --- 0.31979 0.33081 0.34001 0.34559 0.34659 Eigenvalues --- 0.34715 0.34942 0.34971 0.35101 0.35498 Eigenvalues --- 0.35539 0.35571 0.35595 0.35607 0.35709 Eigenvalues --- 0.35827 0.35952 0.36032 0.36266 0.36369 Eigenvalues --- 0.38959 0.40531 0.40847 0.42485 0.42790 Eigenvalues --- 0.43343 0.43658 0.46078 0.46174 0.46916 Eigenvalues --- 0.47039 0.47280 0.47414 0.47585 0.47898 Eigenvalues --- 0.48394 0.48655 0.49702 0.51616 0.52232 Eigenvalues --- 0.52756 0.53481 0.54013 0.56139 0.60105 Eigenvalues --- 0.64676 0.67001 1.31027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.32430828D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17756 0.82244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 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2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 -0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.940633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926424 6.673673 2 9 0 -1.989187 10.819258 2.821691 3 9 0 2.367811 9.375960 -0.054686 4 8 0 1.084457 8.418375 4.470081 5 7 0 1.125832 11.197552 5.089225 6 7 0 2.143356 10.918530 5.935419 7 7 0 2.702021 12.623211 4.566717 8 7 0 -0.492368 7.381517 6.489989 9 7 0 3.769349 4.254697 11.990054 10 6 0 3.060313 11.796705 5.583435 11 6 0 1.480100 12.213169 4.284129 12 6 0 -0.101812 10.427954 5.115951 13 6 0 -0.055075 9.191354 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369019 7.117977 3.443994 16 6 0 -1.478381 7.879589 5.803377 17 6 0 -2.193867 7.228645 8.034173 18 6 0 -0.874553 7.012710 7.765494 19 6 0 2.985410 4.722489 11.278580 20 6 0 0.121004 6.429783 8.682258 21 6 0 -0.114479 6.371310 10.060173 22 6 0 0.818212 5.810001 10.914140 23 6 0 2.013891 5.301822 10.397223 24 6 0 2.264414 5.361849 9.023743 25 6 0 1.322470 5.922335 8.177961 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179053 9.294859 1.966309 28 6 0 1.283541 9.734261 0.658467 29 6 0 0.320779 10.524759 0.057937 30 6 0 -0.791021 10.885645 0.808395 31 6 0 -0.892834 10.445730 2.114721 32 1 0 4.018902 11.848095 6.080584 33 1 0 0.824961 12.618489 3.526688 34 1 0 0.912618 7.973319 5.323015 35 1 0 -2.207694 8.974839 4.140722 36 1 0 -2.744135 7.002845 8.934781 37 1 0 -1.027572 6.782067 10.475292 38 1 0 0.628870 5.770780 11.980388 39 1 0 3.191686 4.967663 8.624576 40 1 0 1.511229 5.963506 7.112512 41 1 0 1.954040 8.677389 2.399041 42 1 0 0.441162 10.847257 -0.969012 43 1 0 -1.579466 11.502615 0.394525 44 1 0 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6.332801 9.531501 4.986544 5.953600 18 C 2.540037 6.338249 8.789373 4.083302 5.355078 19 C 8.187407 11.551458 12.266994 7.976770 9.148365 20 C 3.984808 7.620147 9.490116 4.756593 6.054023 21 C 4.699680 8.700252 10.839745 6.072648 7.038559 22 C 6.072287 9.922796 11.637546 6.957040 7.940402 23 C 6.758193 10.190947 11.223469 6.760751 7.982676 24 C 6.291555 9.292033 9.926815 5.609857 7.129673 25 C 4.977350 7.977252 8.988701 4.476074 6.116116 26 C 5.273590 2.369995 3.620765 2.360584 3.012923 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139516 30 C 6.923995 2.343793 3.605867 4.797163 4.700757 31 C 5.610634 1.356952 4.059869 3.683418 3.672591 32 H 8.042952 6.912021 6.817558 4.792460 3.126637 33 H 6.810444 3.413750 5.071550 4.312573 2.133332 34 H 4.118742 4.772469 5.744968 0.977292 3.239723 35 H 2.847546 2.278040 6.220739 3.355054 4.117342 36 H 2.453638 7.246021 10.610098 6.049412 6.881897 37 H 4.423388 8.706390 11.363861 6.572726 7.289950 38 H 6.768910 10.780681 12.683227 7.976342 8.785497 39 H 7.115219 9.734273 9.769413 5.797211 7.455064 40 H 4.919305 7.364943 7.984191 3.631936 5.624719 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360229 2.554600 4.506157 5.763608 5.426961 44 H 4.183803 2.295735 6.144390 3.359279 2.073744 45 H 3.538311 3.824623 6.766956 2.722055 2.044134 46 H 4.193660 4.642431 5.468623 2.623059 5.181058 47 H 3.433578 4.388199 6.569997 3.939740 5.961105 48 H 4.592877 3.472056 4.882123 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432608 0.000000 9 N 9.149269 11.237311 7.628234 0.000000 10 C 1.317533 1.358382 5.739100 9.921159 0.000000 11 C 2.200627 1.319500 5.665802 11.311906 2.087752 12 C 2.439872 3.603095 3.364712 10.017399 3.477220 13 C 3.301299 4.419158 2.967136 9.999875 4.296952 14 C 4.615489 5.900659 2.476433 10.045380 5.733947 15 C 5.743533 6.938405 3.180575 10.374794 6.788717 16 C 4.729648 6.442595 1.300667 8.885578 5.999326 17 C 6.068898 8.068105 2.302819 7.749407 7.381037 18 C 5.264254 7.382532 1.381664 6.857067 6.567431 19 C 8.224922 10.370672 6.488141 1.157405 9.082115 20 C 5.637720 7.871333 2.467401 5.383580 6.859016 21 C 6.541302 8.786183 3.729549 4.825828 7.717215 22 C 7.255394 9.500440 4.874464 3.505107 8.323705 23 C 7.174389 9.384618 5.086545 2.591374 8.151752 24 C 6.358388 8.531352 4.254271 3.505655 7.340065 25 C 5.537582 7.736019 2.876126 4.827037 6.652811 26 C 4.023001 4.375545 4.426774 11.337371 4.657860 27 C 4.395455 4.489931 5.188276 11.514701 4.783511 28 C 5.476130 5.062858 6.534210 12.830032 5.627246 29 C 6.166169 5.513883 7.205031 13.913366 6.297144 30 C 5.907455 5.417145 6.681961 13.776645 6.201920 31 C 4.903032 4.865869 5.356561 12.553368 5.429961 32 H 2.098294 2.150995 6.361563 9.625165 1.081061 33 H 3.229553 2.145934 6.159739 12.257692 3.146797 34 H 3.250234 5.039390 1.919907 8.150980 4.393028 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943798 8.962651 3.345273 7.701460 8.240402 37 H 6.911987 9.107145 4.065517 5.629614 8.110959 38 H 8.082985 10.306129 5.830620 3.487293 9.118372 39 H 6.613877 8.678330 4.894426 3.488332 7.476738 40 H 5.131997 7.228466 2.532329 5.639996 6.226070 41 H 4.191004 4.563749 4.939641 10.716486 4.592857 42 H 7.111520 6.237771 8.277652 14.915632 7.120110 43 H 6.700900 6.082273 7.437735 14.683271 6.966981 44 H 3.266065 3.955200 4.073744 10.944536 4.121089 45 H 2.527298 4.182735 2.756276 9.189061 3.751294 46 H 5.641321 6.969590 3.005528 9.657295 6.671870 47 H 6.641894 7.926183 3.474331 10.554226 7.748350 48 H 6.090519 6.952424 4.187089 11.338866 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391021 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897821 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976853 2.526393 1.506938 2.481673 17 C 7.239223 4.809188 4.825263 3.916772 4.665015 18 C 6.686484 4.391024 4.274988 3.672852 4.350970 19 C 10.358503 8.947696 8.922363 8.919752 9.277939 20 C 7.391768 5.362235 5.284863 4.937153 5.489371 21 C 8.368553 6.395455 6.521920 6.142964 6.775338 22 C 9.240980 7.469333 7.586044 7.340182 7.892900 23 C 9.242379 7.658019 7.620100 7.538593 7.942914 24 C 8.367776 6.821678 6.596159 6.599912 6.886176 25 C 7.400093 5.630727 5.345066 5.240328 5.575313 26 C 3.313170 2.515603 1.525463 2.537329 2.997995 27 C 3.738911 3.583959 2.536365 3.621036 3.662654 28 C 4.396481 4.719065 3.806066 4.763653 4.651900 29 C 4.696324 5.076560 4.348408 5.118541 5.091853 30 C 4.359018 4.386288 3.844260 4.417084 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639065 33 H 1.080374 2.860614 3.598086 4.874937 5.922502 34 H 4.402006 2.664053 1.930563 2.481864 3.077043 35 H 4.909905 2.738129 2.163833 1.091722 2.153310 36 H 8.162120 5.770329 5.884798 4.952559 5.661532 37 H 8.609053 6.547676 6.810591 6.305276 7.047594 38 H 10.072804 8.327284 8.545052 8.269004 8.869979 39 H 8.617793 7.278211 6.938113 7.076294 7.229267 40 H 6.859957 5.149704 4.633934 4.619291 4.804858 41 H 4.034838 3.830483 2.733434 3.865115 3.816597 42 H 5.526355 6.123513 5.431217 6.168414 6.054660 43 H 4.999485 5.062630 4.689744 5.088637 5.344960 44 H 2.720250 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079800 4.222639 2.784074 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884016 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767349 27 C 4.877297 7.243259 6.561710 10.530332 7.377811 28 C 6.126836 8.530622 7.910375 11.865960 8.755129 29 C 6.576015 8.989336 8.553931 12.910052 9.549223 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479224 7.764551 32 H 6.785721 7.984631 7.082780 8.880401 7.163828 33 H 5.739850 7.647298 7.230531 11.274138 8.085515 34 H 2.440576 4.189889 3.175288 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401501 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290541 9.775028 6.920301 42 H 7.639172 10.054605 9.629457 13.928011 10.619021 43 H 6.510930 8.775450 8.659522 13.611424 9.864671 44 H 3.387555 5.160648 5.010417 9.858810 6.122905 45 H 2.569594 3.956141 3.547218 8.105845 4.479179 46 H 2.769332 4.791462 4.198193 8.597392 5.102184 47 H 2.685131 4.464747 4.392199 9.447987 5.588152 48 H 3.436934 5.698753 5.407206 10.257775 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070829 9.025835 7.925225 6.718581 27 C 8.702356 9.609273 9.365981 8.151929 7.069590 28 C 10.082459 10.990686 10.724891 9.489886 8.430604 29 C 10.839065 11.846246 11.706687 10.527062 9.387251 30 C 10.316604 11.422691 11.445183 10.360499 9.133005 31 C 8.963088 10.091950 10.173921 9.140495 7.882357 32 H 7.932033 8.370560 8.093647 7.335653 6.839910 33 H 9.088247 10.046393 10.106998 9.216750 8.168252 34 H 5.105099 5.995794 5.839288 4.726787 3.539100 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929237 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263759 9.056430 8.681529 7.414568 6.433127 42 H 11.915778 12.912220 12.744278 11.544224 10.425866 43 H 11.040889 12.199058 12.305121 11.267113 10.007129 44 H 7.076803 8.229011 8.539956 7.771957 6.543466 45 H 5.409919 6.503093 6.797956 6.086243 4.904924 46 H 6.455299 7.445007 7.325338 6.172308 4.940645 47 H 6.782597 7.941484 8.097278 7.135709 5.821654 48 H 7.837345 8.942425 8.944953 7.838027 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626310 5.613468 6.430385 7.190245 7.201226 33 H 3.165536 3.688724 4.093380 4.082908 3.606004 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308994 8.318914 9.601051 10.029752 9.215689 37 H 8.331538 9.142544 10.508413 11.151103 10.504485 38 H 10.046121 10.630316 12.013479 12.839006 12.368967 39 H 8.149187 8.191937 9.477361 10.607107 10.581925 40 H 5.904987 6.139353 7.478311 8.484647 8.322842 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987986 4.920362 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649067 4.727848 5.433581 5.217390 47 H 4.007876 4.724284 5.633889 5.957078 5.405070 48 H 2.671969 3.194762 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466827 0.000000 33 H 3.108915 4.161388 0.000000 34 H 4.434594 5.023625 4.981173 0.000000 35 H 2.827907 7.126652 4.780191 3.483850 0.000000 36 H 7.860916 8.795542 8.574461 5.230537 5.211481 37 H 9.129060 8.393152 9.261685 5.632884 6.806447 38 H 11.022801 9.123254 10.880929 7.017999 8.931543 39 H 9.437729 7.382176 9.493418 5.012825 8.081813 40 H 7.130762 6.479327 7.590645 2.756806 5.632944 41 H 3.363415 5.279279 4.251903 3.182750 4.521278 42 H 3.383811 7.968608 4.847256 6.933354 6.052418 43 H 2.132497 7.987012 4.103278 6.554115 4.562708 44 H 2.800019 5.158783 2.677954 3.644744 2.561294 45 H 4.098950 4.602359 3.784042 2.559300 3.028778 46 H 4.242228 7.415054 6.258997 2.653793 3.060115 47 H 4.428845 8.596129 6.840313 3.881968 2.514162 48 H 3.069510 7.887975 5.750332 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292301 4.950951 2.470217 0.000000 41 H 8.221486 8.815219 10.099835 7.351946 5.456927 42 H 11.091020 12.233358 13.910170 11.583261 9.503005 43 H 9.723186 11.144955 13.113463 11.541370 9.239344 44 H 6.056307 7.087364 9.032851 8.286832 6.107799 45 H 4.864607 5.513144 7.318927 6.656112 4.598734 46 H 5.799016 6.885487 8.468977 6.399576 4.061883 47 H 5.351712 6.963013 8.869601 7.555402 5.164420 48 H 6.691916 8.110869 9.929649 8.105679 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974588 4.513880 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490849 6.387300 6.050754 4.763299 4.411551 47 H 4.893552 6.870190 5.983267 4.909133 4.829105 48 H 3.557949 5.131631 4.544971 4.417826 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517454789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3089 1622. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2604 447. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000021 0.000000738 0.000000278 2 9 0.000000353 0.000001100 0.000000655 3 9 -0.000000364 0.000000415 -0.000000063 4 8 -0.000000121 -0.000000019 -0.000000096 5 7 0.000000728 -0.000000140 0.000000357 6 7 0.000000670 -0.000000550 0.000000272 7 7 0.000001026 -0.000000523 0.000000440 8 7 -0.000000208 0.000000007 -0.000000148 9 7 -0.000000501 -0.000002106 -0.000001158 10 6 0.000000933 -0.000000758 0.000000299 11 6 0.000000923 -0.000000158 0.000000501 12 6 0.000000516 0.000000198 0.000000384 13 6 0.000000019 0.000000301 0.000000157 14 6 -0.000000183 0.000000658 0.000000148 15 6 -0.000000614 0.000000836 -0.000000058 16 6 -0.000000138 0.000000431 0.000000091 17 6 -0.000000088 0.000000282 0.000000056 18 6 -0.000000173 -0.000000066 -0.000000135 19 6 -0.000000353 -0.000001798 -0.000000888 20 6 -0.000000218 -0.000000513 -0.000000328 21 6 -0.000000095 -0.000000654 -0.000000341 22 6 -0.000000191 -0.000001052 -0.000000520 23 6 -0.000000369 -0.000001337 -0.000000782 24 6 -0.000000495 -0.000001201 -0.000000801 25 6 -0.000000447 -0.000000766 -0.000000575 26 6 0.000000007 0.000000560 0.000000234 27 6 -0.000000143 0.000000385 0.000000036 28 6 -0.000000188 0.000000588 0.000000098 29 6 -0.000000036 0.000000954 0.000000361 30 6 0.000000149 0.000001120 0.000000538 31 6 0.000000144 0.000000950 0.000000464 32 1 0.000000993 -0.000001126 0.000000197 33 1 0.000000943 0.000000185 0.000000659 34 1 -0.000000170 -0.000000148 -0.000000153 35 1 -0.000000015 0.000000938 0.000000357 36 1 -0.000000040 0.000000260 0.000000070 37 1 0.000000086 -0.000000482 -0.000000156 38 1 -0.000000038 -0.000001211 -0.000000503 39 1 -0.000000656 -0.000001385 -0.000000941 40 1 -0.000000543 -0.000000642 -0.000000581 41 1 -0.000000285 0.000000094 -0.000000146 42 1 -0.000000057 0.000001102 0.000000399 43 1 0.000000274 0.000001416 0.000000734 44 1 0.000000631 0.000000466 0.000000585 45 1 0.000000514 0.000000034 0.000000350 46 1 -0.000000760 0.000000550 -0.000000265 47 1 -0.000000757 0.000001048 -0.000000071 48 1 -0.000000640 0.000001017 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000057 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 53 DE= 1.27D-11 DEPred=-1.94D-11 R=-6.56D-01 Trust test=-6.56D-01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00296 0.00363 0.00376 0.00729 Eigenvalues --- 0.00884 0.01019 0.01425 0.01510 0.01639 Eigenvalues --- 0.01820 0.01905 0.02056 0.02118 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02231 Eigenvalues --- 0.02236 0.02240 0.02261 0.02266 0.02267 Eigenvalues --- 0.02286 0.02295 0.02304 0.02328 0.02370 Eigenvalues --- 0.02502 0.02527 0.02561 0.03199 0.04383 Eigenvalues --- 0.04627 0.04936 0.05162 0.05438 0.05521 Eigenvalues --- 0.05611 0.06007 0.06565 0.06742 0.07066 Eigenvalues --- 0.07378 0.08382 0.08562 0.09525 0.12654 Eigenvalues --- 0.15033 0.15718 0.15850 0.15983 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16023 0.16143 0.16221 0.17243 0.17284 Eigenvalues --- 0.18725 0.19335 0.21259 0.22031 0.22182 Eigenvalues --- 0.22915 0.23138 0.23231 0.23357 0.23712 Eigenvalues --- 0.24182 0.24537 0.24812 0.24979 0.24988 Eigenvalues --- 0.25072 0.25627 0.25722 0.25900 0.26675 Eigenvalues --- 0.27849 0.29380 0.29554 0.30148 0.30502 Eigenvalues --- 0.31889 0.33082 0.34004 0.34544 0.34653 Eigenvalues --- 0.34709 0.34901 0.34955 0.35102 0.35492 Eigenvalues --- 0.35536 0.35570 0.35594 0.35605 0.35710 Eigenvalues --- 0.35828 0.35948 0.36025 0.36265 0.36367 Eigenvalues --- 0.38783 0.40441 0.40891 0.42467 0.42765 Eigenvalues --- 0.43260 0.43586 0.45968 0.46130 0.46921 Eigenvalues --- 0.47010 0.47276 0.47399 0.47544 0.47783 Eigenvalues --- 0.48352 0.48646 0.49670 0.51602 0.52205 Eigenvalues --- 0.52752 0.53475 0.54021 0.56086 0.60039 Eigenvalues --- 0.64426 0.66980 1.30964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-8.60149433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27044573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.943437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926465 6.673688 2 9 0 -1.989201 10.819236 2.821674 3 9 0 2.367829 9.375973 -0.054673 4 8 0 1.084461 8.418398 4.470093 5 7 0 1.125812 11.197569 5.089227 6 7 0 2.143317 10.918568 5.935451 7 7 0 2.702009 12.623220 4.566723 8 7 0 -0.492367 7.381511 6.489986 9 7 0 3.769342 4.254644 11.990029 10 6 0 3.060279 11.796739 5.583469 11 6 0 1.480096 12.213168 4.284116 12 6 0 -0.101830 10.427966 5.115945 13 6 0 -0.055077 9.191362 4.179761 14 6 0 -1.351206 8.339292 4.373914 15 6 0 -1.368994 7.117966 3.444002 16 6 0 -1.478378 7.879595 5.803379 17 6 0 -2.193854 7.228684 8.034188 18 6 0 -0.874546 7.012722 7.765497 19 6 0 2.985406 4.722448 11.278560 20 6 0 0.121008 6.429783 8.682256 21 6 0 -0.114452 6.371347 10.060177 22 6 0 0.818236 5.810024 10.914138 23 6 0 2.013889 5.301795 10.397209 24 6 0 2.264389 5.361785 9.023723 25 6 0 1.322448 5.922285 8.177947 26 6 0 0.069884 9.649343 2.730045 27 6 0 1.179060 9.294868 1.966316 28 6 0 1.283551 9.734265 0.658472 29 6 0 0.320783 10.524750 0.057933 30 6 0 -0.791025 10.885627 0.808384 31 6 0 -0.892839 10.445718 2.114711 32 1 0 4.018857 11.848143 6.080640 33 1 0 0.824974 12.618468 3.526649 34 1 0 0.912618 7.973332 5.323022 35 1 0 -2.207694 8.974824 4.140711 36 1 0 -2.744117 7.002900 8.934802 37 1 0 -1.027523 6.782143 10.475304 38 1 0 0.628913 5.770832 11.980391 39 1 0 3.191640 4.967560 8.624548 40 1 0 1.511189 5.963429 7.112494 41 1 0 1.954052 8.677410 2.399056 42 1 0 0.441168 10.847244 -0.969017 43 1 0 -1.579474 11.502587 0.394507 44 1 0 -0.929778 11.081044 4.841448 45 1 0 -0.239976 10.104706 6.146939 46 1 0 -0.486893 6.499186 3.616914 47 1 0 -2.260000 6.514163 3.627464 48 1 0 -1.377277 7.427920 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917724 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647795 4.234231 4.799739 0.000000 5 N 5.482015 3.871465 5.596475 2.847601 0.000000 6 N 5.977148 5.175247 6.189636 3.085337 1.352499 7 N 7.665645 5.320432 5.658055 4.506254 2.188582 8 N 2.551362 5.245472 7.415602 2.764324 4.375262 9 N 9.342020 12.661494 13.163096 9.005269 10.139701 10 C 7.254603 5.837831 6.174808 4.068987 2.084573 11 C 6.630319 4.014698 5.259548 3.819869 1.343564 12 C 4.117868 2.996488 5.825907 2.421317 1.449174 13 C 4.045186 2.869705 4.882108 1.407236 2.499299 14 C 2.847117 2.994430 5.875229 2.438848 3.849290 15 C 3.697793 3.804122 5.594923 2.960309 5.057073 16 C 1.734565 4.218174 7.165837 2.938724 4.277939 17 C 1.718387 6.332792 9.531499 4.986536 5.953572 18 C 2.540037 6.338248 8.789369 4.083298 5.355072 19 C 8.187406 11.551470 12.266983 7.976770 9.148394 20 C 3.984808 7.620152 9.490109 4.756590 6.054029 21 C 4.699682 8.700249 10.839727 6.072631 7.038538 22 C 6.072288 9.922796 11.637528 6.957026 7.940392 23 C 6.758192 10.190958 11.223459 6.760751 7.982700 24 C 6.291553 9.292051 9.926816 5.609872 7.129726 25 C 4.977348 7.977268 8.988705 4.476092 6.116165 26 C 5.273582 2.369995 3.620764 2.360585 3.012927 27 C 6.427568 3.618454 2.346091 2.654440 3.657278 28 C 7.590282 4.070320 1.346331 4.037276 4.668804 29 C 7.835926 3.614001 2.350056 4.948442 5.139521 30 C 6.923988 2.343793 3.605867 4.797164 4.700765 31 C 5.610624 1.356952 4.059869 3.683418 3.672598 32 H 8.042902 6.912038 6.817594 4.792463 3.126637 33 H 6.810426 3.413767 5.071493 4.312541 2.133332 34 H 4.118733 4.772469 5.744967 0.977292 3.239724 35 H 2.847545 2.278037 6.220738 3.355054 4.117346 36 H 2.453639 7.246010 10.610096 6.049403 6.881863 37 H 4.423391 8.706377 11.363836 6.572698 7.289901 38 H 6.768912 10.780677 12.683203 7.976321 8.785472 39 H 7.115216 9.734299 9.769424 5.797239 7.455142 40 H 4.919300 7.364966 7.984207 3.631976 5.624797 41 H 6.569798 4.507247 2.584567 2.261078 3.778123 42 H 8.867530 4.502978 2.590885 5.991413 6.106864 43 H 7.360220 2.554600 4.506157 5.763608 5.426971 44 H 4.183776 2.295737 6.144386 3.359278 2.073745 45 H 3.538271 3.824621 6.766956 2.722055 2.044133 46 H 4.193681 4.642431 5.468627 2.623059 5.181054 47 H 3.433614 4.388198 6.569998 3.939740 5.961104 48 H 4.592898 3.472058 4.882123 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432611 0.000000 9 N 9.149304 11.237337 7.628233 0.000000 10 C 1.317533 1.358382 5.739103 9.921188 0.000000 11 C 2.200627 1.319500 5.665808 11.311934 2.087753 12 C 2.439870 3.603095 3.364728 10.017431 3.477219 13 C 3.301307 4.419153 2.967140 9.999883 4.296956 14 C 4.615491 5.900658 2.476430 10.045375 5.733948 15 C 5.743538 6.938400 3.180559 10.374763 6.788719 16 C 4.729638 6.442587 1.300667 8.885577 5.999315 17 C 6.068855 8.068073 2.302819 7.749407 7.380994 18 C 5.264238 7.382519 1.381664 6.857067 6.567413 19 C 8.224952 10.370693 6.488140 1.157405 9.082140 20 C 5.637719 7.871331 2.467400 5.383580 6.859010 21 C 6.541262 8.786149 3.729546 4.825828 7.717170 22 C 7.255370 9.500417 4.874461 3.505107 8.323674 23 C 7.174411 9.384633 5.086544 2.591374 8.151768 24 C 6.358453 8.531401 4.254271 3.505655 7.340124 25 C 5.537641 7.736062 2.876127 4.827037 6.652863 26 C 4.023019 4.375546 4.426776 11.337375 4.657875 27 C 4.395478 4.489923 5.188275 11.514697 4.783528 28 C 5.476155 5.062855 6.534209 12.830027 5.627269 29 C 6.166193 5.513891 7.205030 13.913364 6.297169 30 C 5.907475 5.417160 6.681963 13.776649 6.201944 31 C 4.903049 4.865882 5.356563 12.553376 5.429981 32 H 2.098294 2.150995 6.361565 9.625195 1.081061 33 H 3.229553 2.145934 6.159745 12.257718 3.146797 34 H 3.250247 5.039381 1.919906 8.150982 4.393031 35 H 5.092203 6.131677 3.316638 10.936950 6.147870 36 H 6.943744 8.962611 3.345273 7.701459 8.240348 37 H 6.911910 9.107080 4.065512 5.629615 8.110878 38 H 8.082939 10.306086 5.830617 3.487293 9.118317 39 H 6.613979 8.678410 4.894427 3.488331 7.476837 40 H 5.132097 7.228542 2.532332 5.639996 6.226163 41 H 4.191027 4.563731 4.939639 10.716478 4.592869 42 H 7.111545 6.237780 8.277651 14.915629 7.120137 43 H 6.700919 6.082294 7.437737 14.683278 6.967006 44 H 3.266061 3.955206 4.073764 10.944573 4.121088 45 H 2.527288 4.182735 2.756297 9.189101 3.751288 46 H 5.641326 6.969578 3.005507 9.657255 6.671869 47 H 6.641896 7.926178 3.474313 10.554189 7.748350 48 H 6.090527 6.952420 4.187075 11.338833 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391011 1.551714 0.000000 14 C 4.799088 2.544427 1.563224 0.000000 15 C 5.897812 3.918827 2.562556 1.535152 0.000000 16 C 5.462653 2.976851 2.526391 1.506938 2.481674 17 C 7.239201 4.809170 4.825255 3.916773 4.665025 18 C 6.686478 4.391026 4.274986 3.672850 4.350963 19 C 10.358528 8.947726 8.922370 8.919747 9.277910 20 C 7.391773 5.362248 5.284865 4.937150 5.489355 21 C 8.368532 6.395448 6.521910 6.142959 6.775330 22 C 9.240969 7.469335 7.586037 7.340177 7.892885 23 C 9.242398 7.658045 7.620106 7.538589 7.942888 24 C 8.367822 6.821724 6.596177 6.599909 6.886141 25 C 7.400134 5.630772 5.345085 5.240326 5.575281 26 C 3.313160 2.515603 1.525463 2.537329 2.997995 27 C 3.738889 3.583958 2.536365 3.621036 3.662655 28 C 4.396463 4.719064 3.806066 4.763654 4.651902 29 C 4.696316 5.076559 4.348408 5.118541 5.091854 30 C 4.359022 4.386288 3.844260 4.417084 4.634199 31 C 3.668926 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464034 5.221951 6.637961 7.639070 33 H 1.080374 2.860616 3.598069 4.874932 5.922487 34 H 4.401995 2.664060 1.930564 2.481860 3.077032 35 H 4.909912 2.738132 2.163833 1.091722 2.153310 36 H 8.162092 5.770306 5.884788 4.952560 5.661545 37 H 8.609006 6.547645 6.810569 6.305270 7.047594 38 H 10.072778 8.327275 8.545039 8.268999 8.869969 39 H 8.617863 7.278274 6.938141 7.076292 7.229225 40 H 6.860024 5.149770 4.633968 4.619290 4.804815 41 H 4.034808 3.830482 2.733433 3.865116 3.816597 42 H 5.526348 6.123512 5.431216 6.168415 6.054662 43 H 4.999496 5.062630 4.689744 5.088637 5.344962 44 H 2.720260 1.089659 2.184910 2.813076 4.225134 45 H 3.297631 1.089279 2.176735 2.737724 4.183440 46 H 6.079786 4.222639 2.784075 2.169349 1.091280 47 H 6.848223 4.710746 3.511995 2.171218 1.091845 48 H 5.884008 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753895 2.487157 3.717370 1.398334 26 C 3.869690 6.254441 5.761900 10.288424 6.767348 27 C 4.877297 7.243255 6.561707 10.530328 7.377808 28 C 6.126836 8.530619 7.910372 11.865955 8.755126 29 C 6.576014 8.989332 8.553928 12.910050 9.549221 30 C 5.870149 8.219088 7.962901 12.722845 9.093086 31 C 4.531458 6.861643 6.611896 11.479230 7.764552 32 H 6.785708 7.984581 7.082756 8.880424 7.163816 33 H 5.739847 7.647287 7.230531 11.274161 8.085523 34 H 2.440572 4.189880 3.175282 7.094585 3.780694 35 H 2.120352 4.267126 4.331998 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820223 2.742038 2.723898 4.581611 2.158310 38 H 6.858792 5.066149 4.644137 2.672963 3.401452 39 H 6.184498 5.870669 4.631903 2.673274 3.401500 40 H 3.784572 4.022155 2.686850 4.590148 2.148079 41 H 4.899745 7.145533 6.290536 9.775020 6.920295 42 H 7.639171 10.054601 9.629454 13.928008 10.619018 43 H 6.510928 8.775445 8.659521 13.611430 9.864673 44 H 3.387558 5.160636 5.010425 9.858845 6.122924 45 H 2.569590 3.956116 3.547221 8.105883 4.479197 46 H 2.769332 4.791471 4.198183 8.597353 5.102162 47 H 2.685134 4.464765 4.392193 9.447952 5.588135 48 H 3.436935 5.698762 5.407200 10.257745 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031816 9.070820 9.025837 7.925238 6.718595 27 C 8.702341 9.609259 9.365977 8.151937 7.069600 28 C 10.082444 10.990672 10.724886 9.489892 8.430611 29 C 10.839053 11.846235 11.706685 10.527070 9.387259 30 C 10.316596 11.422685 11.445186 10.360511 9.133016 31 C 8.963080 10.091945 10.173926 9.140510 7.882371 32 H 7.931977 8.370517 8.093660 7.335717 6.839964 33 H 9.088235 10.046389 10.107018 9.216788 8.168287 34 H 5.105083 5.995781 5.839288 4.726802 3.539118 35 H 6.797046 8.065453 8.393847 7.543036 6.170833 36 H 2.929243 4.246302 5.260324 5.271271 4.275220 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263741 9.056413 8.681521 7.414573 6.433135 42 H 11.915766 12.912209 12.744275 11.544230 10.425873 43 H 11.040883 12.199055 12.305126 11.267125 10.007141 44 H 7.076803 8.229020 8.539987 7.772005 6.543512 45 H 5.409913 6.503099 6.797990 6.086299 4.904978 46 H 6.455284 7.444984 7.325302 6.172262 4.940602 47 H 6.782593 7.941472 8.097247 7.135663 5.821611 48 H 7.837335 8.942410 8.944927 7.837993 6.554853 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626331 5.613495 6.430419 7.190279 7.201256 33 H 3.165508 3.688676 4.093331 4.082873 3.605989 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046240 4.094206 36 H 7.308986 8.318909 9.601047 10.029748 9.215683 37 H 8.331517 9.142520 10.508390 11.151082 10.504468 38 H 10.046107 10.630296 12.013459 12.838990 12.368956 39 H 8.149209 8.191955 9.477375 10.607123 10.581944 40 H 5.905013 6.139377 7.478330 8.484665 8.322861 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739911 3.987983 4.920358 4.975477 4.040179 45 H 3.461001 4.488553 5.708032 6.129182 5.423436 46 H 3.319643 3.649070 4.727852 5.433585 5.217394 47 H 4.007876 4.724285 5.633890 5.957079 5.405071 48 H 2.671969 3.194761 3.927382 4.236569 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466850 0.000000 33 H 3.108906 4.161389 0.000000 34 H 4.434594 5.023630 4.981156 0.000000 35 H 2.827905 7.126656 4.780198 3.483848 0.000000 36 H 7.860908 8.795479 8.574447 5.230527 5.211482 37 H 9.129043 8.393055 9.261653 5.632858 6.806447 38 H 11.022791 9.123184 10.880914 7.017981 8.931545 39 H 9.437752 7.382288 9.493475 5.012851 8.081817 40 H 7.130785 6.479428 7.590699 2.756847 5.632946 41 H 3.363415 5.279303 4.251850 3.182748 4.521278 42 H 3.383811 7.968646 4.847221 6.933353 6.052416 43 H 2.132497 7.987042 4.103277 6.554115 4.562706 44 H 2.800017 5.158781 2.677969 3.644751 2.561302 45 H 4.098948 4.602350 3.784050 2.559310 3.028778 46 H 4.242230 7.415057 6.258974 2.653779 3.060115 47 H 4.428845 8.596130 6.840304 3.881958 2.514162 48 H 3.069511 7.887985 5.750314 3.754770 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708602 2.455976 0.000000 39 H 6.282681 4.951702 4.298197 0.000000 40 H 4.744358 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815192 10.099810 7.351963 5.456951 42 H 11.091017 12.233338 13.910153 11.583275 9.503021 43 H 9.723180 11.144941 13.113455 11.541390 9.239362 44 H 6.056290 7.087343 9.032850 8.286894 6.107860 45 H 4.864577 5.513111 7.318921 6.656186 4.598810 46 H 5.799028 6.885482 8.468959 6.399522 4.061828 47 H 5.351736 6.963026 8.869597 7.555343 5.164359 48 H 6.691929 8.110868 9.929637 8.105637 5.719856 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974584 4.513877 0.000000 45 H 4.571385 7.186942 6.069497 1.770132 0.000000 46 H 3.490852 6.387305 6.050757 4.763303 4.411550 47 H 4.893552 6.870191 5.983268 4.909139 4.829104 48 H 3.557947 5.131633 4.544974 4.417830 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518832124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000013 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2852 2398. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000253 0.000000732 0.000000339 2 9 0.000000429 0.000001127 0.000000617 3 9 -0.000000161 0.000000333 -0.000000204 4 8 0.000000015 -0.000000155 -0.000000138 5 7 0.000000679 0.000000018 0.000000321 6 7 0.000000807 -0.000000550 0.000000408 7 7 0.000001113 -0.000000297 0.000000611 8 7 -0.000000437 0.000000290 -0.000000235 9 7 -0.000000473 -0.000002096 -0.000001127 10 6 0.000000957 -0.000000977 0.000000046 11 6 0.000000690 -0.000000365 0.000000559 12 6 0.000000555 0.000000030 0.000000288 13 6 -0.000000254 0.000000403 0.000000098 14 6 -0.000000121 0.000000811 0.000000122 15 6 -0.000000707 0.000000849 -0.000000029 16 6 0.000000436 0.000000179 0.000000133 17 6 -0.000000056 0.000000194 -0.000000067 18 6 -0.000000166 -0.000000104 0.000000084 19 6 -0.000000432 -0.000001773 -0.000000969 20 6 -0.000000251 -0.000000483 -0.000000431 21 6 -0.000000102 -0.000000706 -0.000000362 22 6 -0.000000159 -0.000001115 -0.000000541 23 6 -0.000000345 -0.000001340 -0.000000735 24 6 -0.000000483 -0.000001149 -0.000000746 25 6 -0.000000462 -0.000000704 -0.000000552 26 6 0.000000037 0.000000577 0.000000244 27 6 -0.000000081 0.000000358 0.000000013 28 6 -0.000000509 0.000000672 0.000000353 29 6 0.000000051 0.000000948 0.000000260 30 6 0.000000184 0.000001124 0.000000537 31 6 0.000000096 0.000000945 0.000000530 32 1 0.000001003 -0.000001137 0.000000179 33 1 0.000000933 0.000000267 0.000000693 34 1 -0.000000175 -0.000000176 -0.000000129 35 1 -0.000000004 0.000000971 0.000000392 36 1 -0.000000059 0.000000258 0.000000075 37 1 0.000000059 -0.000000541 -0.000000137 38 1 -0.000000072 -0.000001243 -0.000000518 39 1 -0.000000637 -0.000001328 -0.000000945 40 1 -0.000000501 -0.000000611 -0.000000574 41 1 -0.000000308 0.000000085 -0.000000182 42 1 -0.000000076 0.000001105 0.000000410 43 1 0.000000266 0.000001434 0.000000743 44 1 0.000000634 0.000000476 0.000000528 45 1 0.000000470 0.000000081 0.000000374 46 1 -0.000000733 0.000000543 -0.000000251 47 1 -0.000000753 0.000001041 -0.000000070 48 1 -0.000000646 0.000000998 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000066 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= -2.50D-11 DEPred=-2.94D-11 R= 8.50D-01 Trust test= 8.50D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00244 0.00305 0.00378 0.00766 Eigenvalues --- 0.00886 0.01019 0.01429 0.01509 0.01644 Eigenvalues --- 0.01820 0.01901 0.02040 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02266 0.02268 Eigenvalues --- 0.02287 0.02295 0.02302 0.02332 0.02366 Eigenvalues --- 0.02506 0.02519 0.02556 0.03204 0.04390 Eigenvalues --- 0.04637 0.04952 0.05178 0.05433 0.05524 Eigenvalues --- 0.05609 0.06001 0.06726 0.06747 0.07259 Eigenvalues --- 0.07404 0.08412 0.08551 0.09528 0.12643 Eigenvalues --- 0.15159 0.15783 0.15855 0.15988 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16022 0.16138 0.16223 0.17271 0.17376 Eigenvalues --- 0.18708 0.19382 0.21271 0.22032 0.22276 Eigenvalues --- 0.22813 0.23047 0.23329 0.23351 0.23710 Eigenvalues --- 0.24178 0.24522 0.24816 0.24980 0.24992 Eigenvalues --- 0.25085 0.25623 0.25801 0.25954 0.27187 Eigenvalues --- 0.27847 0.29476 0.29562 0.30161 0.30457 Eigenvalues --- 0.31955 0.33083 0.34004 0.34545 0.34659 Eigenvalues --- 0.34715 0.34899 0.34963 0.35094 0.35491 Eigenvalues --- 0.35536 0.35571 0.35594 0.35608 0.35705 Eigenvalues --- 0.35824 0.35945 0.36032 0.36266 0.36385 Eigenvalues --- 0.38893 0.40543 0.40808 0.42459 0.42775 Eigenvalues --- 0.43355 0.43640 0.46078 0.46186 0.46909 Eigenvalues --- 0.46991 0.47283 0.47333 0.47583 0.47768 Eigenvalues --- 0.48411 0.48660 0.49608 0.51551 0.52220 Eigenvalues --- 0.52772 0.53408 0.54008 0.56203 0.60072 Eigenvalues --- 0.64744 0.67000 1.30940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.64190792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49549 0.50451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.525697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926447 6.673682 2 9 0 -1.989194 10.819246 2.821680 3 9 0 2.367822 9.375967 -0.054678 4 8 0 1.084459 8.418387 4.470088 5 7 0 1.125820 11.197562 5.089226 6 7 0 2.143336 10.918550 5.935435 7 7 0 2.702013 12.623217 4.566719 8 7 0 -0.492367 7.381515 6.489988 9 7 0 3.769346 4.254666 11.990040 10 6 0 3.060295 11.796724 5.583451 11 6 0 1.480096 12.213170 4.284123 12 6 0 -0.101822 10.427961 5.115947 13 6 0 -0.055076 9.191358 4.179760 14 6 0 -1.351208 8.339294 4.373915 15 6 0 -1.369007 7.117972 3.443999 16 6 0 -1.478379 7.879593 5.803378 17 6 0 -2.193860 7.228666 8.034181 18 6 0 -0.874549 7.012717 7.765496 19 6 0 2.985408 4.722465 11.278569 20 6 0 0.121007 6.429783 8.682258 21 6 0 -0.114465 6.371328 10.060176 22 6 0 0.818225 5.810011 10.914139 23 6 0 2.013890 5.301807 10.397215 24 6 0 2.264402 5.361816 9.023732 25 6 0 1.322459 5.922310 8.177954 26 6 0 0.069885 9.649342 2.730045 27 6 0 1.179058 9.294864 1.966313 28 6 0 1.283547 9.734263 0.658470 29 6 0 0.320782 10.524754 0.057935 30 6 0 -0.791022 10.885634 0.808389 31 6 0 -0.892836 10.445723 2.114715 32 1 0 4.018879 11.848121 6.080611 33 1 0 0.824966 12.618480 3.526669 34 1 0 0.912618 7.973326 5.323019 35 1 0 -2.207694 8.974832 4.140717 36 1 0 -2.744125 7.002875 8.934793 37 1 0 -1.027546 6.782105 10.475299 38 1 0 0.628892 5.770804 11.980389 39 1 0 3.191662 4.967610 8.624561 40 1 0 1.511209 5.963468 7.112503 41 1 0 1.954047 8.677400 2.399050 42 1 0 0.441167 10.847249 -0.969015 43 1 0 -1.579469 11.502599 0.394514 44 1 0 -0.929769 11.081041 4.841454 45 1 0 -0.239966 10.104699 6.146941 46 1 0 -0.486908 6.499187 3.616906 47 1 0 -2.260015 6.514173 3.627462 48 1 0 -1.377293 7.427928 2.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917732 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482031 3.871460 5.596475 2.847605 0.000000 6 N 5.977170 5.175242 6.189621 3.085333 1.352499 7 N 7.665661 5.320423 5.658059 4.506264 2.188582 8 N 2.551362 5.245471 7.415604 2.764323 4.375258 9 N 9.342020 12.661489 13.163101 9.005269 10.139687 10 C 7.254624 5.837823 6.174794 4.068988 2.084573 11 C 6.630331 4.014690 5.259560 3.819881 1.343563 12 C 4.117882 2.996488 5.825908 2.421319 1.449174 13 C 4.045192 2.869706 4.882108 1.407236 2.499300 14 C 2.847116 2.994431 5.875229 2.438848 3.849290 15 C 3.697782 3.804122 5.594924 2.960310 5.057074 16 C 1.734565 4.218177 7.165837 2.938724 4.277942 17 C 1.718387 6.332797 9.531500 4.986539 5.953585 18 C 2.540037 6.338249 8.789371 4.083300 5.355075 19 C 8.187407 11.551466 12.266987 7.976770 9.148383 20 C 3.984808 7.620151 9.490112 4.756591 6.054027 21 C 4.699681 8.700252 10.839735 6.072640 7.038549 22 C 6.072288 9.922798 11.637536 6.957033 7.940399 23 C 6.758192 10.190954 11.223463 6.760751 7.982690 24 C 6.291554 9.292043 9.926814 5.609864 7.129701 25 C 4.977349 7.977261 8.988702 4.476083 6.116142 26 C 5.273586 2.369995 3.620765 2.360585 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037275 4.668803 29 C 7.835929 3.614001 2.350057 4.948442 5.139518 30 C 6.923992 2.343793 3.605867 4.797164 4.700761 31 C 5.610629 1.356952 4.059869 3.683418 3.672595 32 H 8.042925 6.912030 6.817574 4.792461 3.126637 33 H 6.810433 3.413759 5.071523 4.312558 2.133332 34 H 4.118737 4.772470 5.744967 0.977292 3.239724 35 H 2.847545 2.278039 6.220739 3.355054 4.117344 36 H 2.453638 7.246016 10.610097 6.049407 6.881879 37 H 4.423390 8.706385 11.363849 6.572712 7.289926 38 H 6.768911 10.780681 12.683214 7.976332 8.785486 39 H 7.115218 9.734286 9.769417 5.797225 7.455105 40 H 4.919302 7.364954 7.984198 3.631956 5.624759 41 H 6.569799 4.507247 2.584567 2.261077 3.778124 42 H 8.867532 4.502978 2.590885 5.991413 6.106861 43 H 7.360225 2.554600 4.506157 5.763608 5.426966 44 H 4.183789 2.295736 6.144387 3.359279 2.073744 45 H 3.538289 3.824622 6.766955 2.722055 2.044134 46 H 4.193671 4.642430 5.468626 2.623060 5.181057 47 H 3.433596 4.388198 6.570000 3.939740 5.961104 48 H 4.592888 3.472056 4.882125 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432610 0.000000 9 N 9.149290 11.237328 7.628233 0.000000 10 C 1.317533 1.358382 5.739101 9.921177 0.000000 11 C 2.200627 1.319500 5.665805 11.311923 2.087752 12 C 2.439871 3.603095 3.364721 10.017417 3.477219 13 C 3.301303 4.419155 2.967138 9.999880 4.296954 14 C 4.615489 5.900658 2.476432 10.045378 5.733947 15 C 5.743536 6.938403 3.180567 10.374777 6.788718 16 C 4.729643 6.442591 1.300667 8.885577 5.999320 17 C 6.068876 8.068088 2.302819 7.749407 7.381014 18 C 5.264246 7.382525 1.381664 6.857067 6.567422 19 C 8.224940 10.370685 6.488141 1.157405 9.082131 20 C 5.637720 7.871333 2.467401 5.383580 6.859013 21 C 6.541283 8.786167 3.729548 4.825828 7.717193 22 C 7.255384 9.500430 4.874463 3.505107 8.323691 23 C 7.174402 9.384628 5.086544 2.591374 8.151762 24 C 6.358423 8.531379 4.254271 3.505655 7.340097 25 C 5.537612 7.736042 2.876126 4.827037 6.652838 26 C 4.023010 4.375546 4.426775 11.337374 4.657867 27 C 4.395465 4.489927 5.188275 11.514699 4.783518 28 C 5.476141 5.062856 6.534210 12.830029 5.627256 29 C 6.166180 5.513887 7.205031 13.913365 6.297156 30 C 5.907465 5.417152 6.681962 13.776647 6.201931 31 C 4.903040 4.865876 5.356563 12.553373 5.429970 32 H 2.098294 2.150995 6.361564 9.625184 1.081061 33 H 3.229553 2.145934 6.159743 12.257708 3.146797 34 H 3.250241 5.039386 1.919906 8.150981 4.393030 35 H 5.092201 6.131673 3.316637 10.936948 6.147866 36 H 6.943770 8.962630 3.345273 7.701460 8.240374 37 H 6.911949 9.107113 4.065515 5.629615 8.110919 38 H 8.082964 10.306110 5.830619 3.487293 9.118346 39 H 6.613931 8.678373 4.894426 3.488332 7.476790 40 H 5.132048 7.228505 2.532330 5.639996 6.226117 41 H 4.191015 4.563740 4.939639 10.716481 4.592862 42 H 7.111532 6.237775 8.277652 14.915630 7.120123 43 H 6.700910 6.082284 7.437737 14.683275 6.966993 44 H 3.266063 3.955202 4.073755 10.944558 4.121088 45 H 2.527294 4.182735 2.756287 9.189084 3.751291 46 H 5.641324 6.969585 3.005517 9.657274 6.671870 47 H 6.641895 7.926181 3.474322 10.554206 7.748350 48 H 6.090523 6.952423 4.187082 11.338849 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897817 3.918826 2.562556 1.535152 0.000000 16 C 5.462655 2.976852 2.526392 1.506938 2.481673 17 C 7.239211 4.809179 4.825259 3.916772 4.665020 18 C 6.686481 4.391025 4.274987 3.672851 4.350966 19 C 10.358518 8.947713 8.922367 8.919750 9.277924 20 C 7.391771 5.362243 5.284864 4.937151 5.489362 21 C 8.368544 6.395453 6.521916 6.142962 6.775334 22 C 9.240976 7.469335 7.586041 7.340180 7.892892 23 C 9.242390 7.658034 7.620104 7.538591 7.942900 24 C 8.367801 6.821703 6.596169 6.599910 6.886158 25 C 7.400114 5.630750 5.345076 5.240326 5.575296 26 C 3.313165 2.515603 1.525463 2.537329 2.997995 27 C 3.738901 3.583958 2.536365 3.621036 3.662656 28 C 4.396472 4.719064 3.806066 4.763655 4.651902 29 C 4.696320 5.076559 4.348408 5.118542 5.091854 30 C 4.359020 4.386288 3.844260 4.417085 4.634198 31 C 3.668924 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221947 6.637959 7.639067 33 H 1.080374 2.860615 3.598078 4.874935 5.922495 34 H 4.402001 2.664057 1.930563 2.481862 3.077038 35 H 4.909908 2.738130 2.163833 1.091722 2.153310 36 H 8.162105 5.770317 5.884792 4.952559 5.661539 37 H 8.609030 6.547662 6.810581 6.305274 7.047594 38 H 10.072792 8.327281 8.545047 8.269002 8.869973 39 H 8.617830 7.278244 6.938127 7.076292 7.229245 40 H 6.859991 5.149738 4.633951 4.619290 4.804836 41 H 4.034823 3.830482 2.733434 3.865116 3.816599 42 H 5.526352 6.123512 5.431217 6.168415 6.054662 43 H 4.999491 5.062630 4.689744 5.088637 5.344961 44 H 2.720254 1.089659 2.184909 2.813072 4.225131 45 H 3.297629 1.089279 2.176735 2.737724 4.183440 46 H 6.079793 4.222639 2.784075 2.169349 1.091280 47 H 6.848226 4.710745 3.511995 2.171219 1.091845 48 H 5.884013 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254444 5.761902 10.288423 6.767349 27 C 4.877298 7.243257 6.561708 10.530329 7.377809 28 C 6.126836 8.530621 7.910373 11.865957 8.755127 29 C 6.576015 8.989334 8.553930 12.910051 9.549222 30 C 5.870151 8.219091 7.962902 12.722844 9.093086 31 C 4.531459 6.861647 6.611898 11.479228 7.764552 32 H 6.785714 7.984605 7.082768 8.880416 7.163823 33 H 5.739848 7.647292 7.230531 11.274152 8.085519 34 H 2.440573 4.189884 3.175284 7.094584 3.780696 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820225 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401501 40 H 3.784571 4.022158 2.686850 4.590148 2.148079 41 H 4.899745 7.145535 6.290538 9.775023 6.920298 42 H 7.639172 10.054603 9.629456 13.928009 10.619019 43 H 6.510930 8.775448 8.659522 13.611428 9.864673 44 H 3.387557 5.160642 5.010422 9.858831 6.122916 45 H 2.569591 3.956127 3.547220 8.105867 4.479190 46 H 2.769332 4.791467 4.198188 8.597371 5.102173 47 H 2.685132 4.464756 4.392196 9.447968 5.588142 48 H 3.436935 5.698758 5.407203 10.257759 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031822 9.070825 9.025836 7.925231 6.718588 27 C 8.702349 9.609266 9.365979 8.151933 7.069595 28 C 10.082452 10.990679 10.724888 9.489888 8.430607 29 C 10.839059 11.846241 11.706686 10.527066 9.387255 30 C 10.316601 11.422689 11.445185 10.360505 9.133011 31 C 8.963085 10.091948 10.173924 9.140503 7.882364 32 H 7.932006 8.370540 8.093656 7.335687 6.839939 33 H 9.088242 10.046393 10.107010 9.216771 8.168271 34 H 5.105091 5.995787 5.839288 4.726794 3.539109 35 H 6.797046 8.065453 8.393846 7.543034 6.170831 36 H 2.929240 4.246301 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263750 9.056421 8.681524 7.414569 6.433130 42 H 11.915772 12.912215 12.744276 11.544226 10.425869 43 H 11.040887 12.199057 12.305124 11.267119 10.007135 44 H 7.076805 8.229018 8.539974 7.771983 6.543491 45 H 5.409918 6.503099 6.797976 6.086274 4.904953 46 H 6.455292 7.444995 7.325319 6.172284 4.940623 47 H 6.782594 7.941477 8.097261 7.135685 5.821631 48 H 7.837340 8.942417 8.944940 7.838010 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626320 5.613480 6.430400 7.190261 7.201240 33 H 3.165523 3.688701 4.093357 4.082892 3.605998 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094208 36 H 7.308990 8.318911 9.601049 10.029751 9.215687 37 H 8.331528 9.142532 10.508402 11.151093 10.504478 38 H 10.046114 10.630306 12.013469 12.838999 12.368963 39 H 8.149198 8.191945 9.477367 10.607114 10.581934 40 H 5.905000 6.139364 7.478319 8.484655 8.322851 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987983 4.920359 4.975479 4.040179 45 H 3.461002 4.488553 5.708032 6.129182 5.423436 46 H 3.319642 3.649069 4.727850 5.433583 5.217392 47 H 4.007877 4.724286 5.633891 5.957080 5.405071 48 H 2.671970 3.194763 3.927384 4.236570 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466838 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023628 4.981166 0.000000 35 H 2.827907 7.126653 4.780194 3.483849 0.000000 36 H 7.860912 8.795509 8.574452 5.230531 5.211481 37 H 9.129053 8.393104 9.261670 5.632871 6.806448 38 H 11.022797 9.123221 10.880924 7.017990 8.931544 39 H 9.437740 7.382235 9.493449 5.012838 8.081815 40 H 7.130773 6.479379 7.590673 2.756827 5.632945 41 H 3.363415 5.279289 4.251878 3.182749 4.521279 42 H 3.383811 7.968626 4.847240 6.933353 6.052418 43 H 2.132497 7.987026 4.103279 6.554115 4.562708 44 H 2.800017 5.158782 2.677960 3.644748 2.561297 45 H 4.098949 4.602355 3.784045 2.559306 3.028777 46 H 4.242229 7.415056 6.258986 2.653786 3.060115 47 H 4.428845 8.596129 6.840309 3.881963 2.514162 48 H 3.069510 7.887980 5.750324 3.754776 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708599 2.455975 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815205 10.099822 7.351953 5.456938 42 H 11.091019 12.233349 13.910162 11.583267 9.503012 43 H 9.723184 11.144950 13.113460 11.541380 9.239353 44 H 6.056298 7.087356 9.032853 8.286865 6.107830 45 H 4.864591 5.513130 7.318926 6.656152 4.598773 46 H 5.799022 6.885484 8.468967 6.399548 4.061855 47 H 5.351724 6.963019 8.869598 7.555371 5.164388 48 H 6.691922 8.110869 9.929643 8.105657 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974585 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490852 6.387303 6.050755 4.763301 4.411550 47 H 4.893554 6.870192 5.983268 4.909136 4.829104 48 H 3.557950 5.131633 4.544972 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517782307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2047 1013. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000017 0.000000731 0.000000262 2 9 0.000000335 0.000001123 0.000000668 3 9 -0.000000331 0.000000397 -0.000000092 4 8 -0.000000148 -0.000000059 -0.000000084 5 7 0.000000659 -0.000000248 0.000000439 6 7 0.000000721 -0.000000528 0.000000263 7 7 0.000001171 -0.000000510 0.000000471 8 7 -0.000000226 0.000000076 -0.000000236 9 7 -0.000000368 -0.000002181 -0.000001033 10 6 0.000000903 -0.000000756 0.000000253 11 6 0.000000843 -0.000000125 0.000000495 12 6 0.000000485 0.000000190 0.000000362 13 6 0.000000044 0.000000332 0.000000152 14 6 -0.000000159 0.000000676 0.000000174 15 6 -0.000000636 0.000000809 -0.000000075 16 6 -0.000000149 0.000000446 0.000000016 17 6 -0.000000050 0.000000261 0.000000011 18 6 -0.000000271 -0.000000112 0.000000093 19 6 -0.000000727 -0.000001578 -0.000001236 20 6 -0.000000219 -0.000000491 -0.000000426 21 6 -0.000000061 -0.000000696 -0.000000238 22 6 0.000000001 -0.000001147 -0.000000567 23 6 -0.000000299 -0.000001378 -0.000000664 24 6 -0.000000522 -0.000001201 -0.000000614 25 6 -0.000000373 -0.000000794 -0.000000555 26 6 0.000000011 0.000000570 0.000000213 27 6 -0.000000207 0.000000397 0.000000098 28 6 -0.000000204 0.000000590 0.000000116 29 6 -0.000000035 0.000000962 0.000000337 30 6 0.000000119 0.000001135 0.000000566 31 6 0.000000252 0.000000881 0.000000452 32 1 0.000000980 -0.000001130 0.000000192 33 1 0.000000928 0.000000202 0.000000639 34 1 -0.000000146 -0.000000120 -0.000000188 35 1 -0.000000005 0.000000934 0.000000376 36 1 -0.000000041 0.000000258 0.000000079 37 1 0.000000055 -0.000000464 -0.000000154 38 1 -0.000000056 -0.000001192 -0.000000559 39 1 -0.000000684 -0.000001369 -0.000000957 40 1 -0.000000542 -0.000000642 -0.000000599 41 1 -0.000000290 0.000000095 -0.000000156 42 1 -0.000000056 0.000001103 0.000000390 43 1 0.000000269 0.000001420 0.000000730 44 1 0.000000661 0.000000451 0.000000597 45 1 0.000000509 0.000000060 0.000000322 46 1 -0.000000766 0.000000561 -0.000000266 47 1 -0.000000750 0.000001052 -0.000000072 48 1 -0.000000642 0.000001011 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002181 RMS 0.000000619 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 0.000000054 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= 1.41D-11 DEPred=-2.53D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00297 0.00366 0.00392 0.00723 Eigenvalues --- 0.00884 0.01012 0.01437 0.01500 0.01637 Eigenvalues --- 0.01820 0.01903 0.02047 0.02117 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02222 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02265 0.02267 Eigenvalues --- 0.02284 0.02296 0.02303 0.02329 0.02373 Eigenvalues --- 0.02502 0.02521 0.02560 0.03202 0.04391 Eigenvalues --- 0.04629 0.04925 0.05159 0.05430 0.05520 Eigenvalues --- 0.05612 0.06006 0.06602 0.06742 0.07101 Eigenvalues --- 0.07436 0.08377 0.08559 0.09528 0.12663 Eigenvalues --- 0.15033 0.15768 0.15847 0.15986 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16017 Eigenvalues --- 0.16023 0.16136 0.16230 0.17251 0.17276 Eigenvalues --- 0.18713 0.19370 0.21250 0.22031 0.22224 Eigenvalues --- 0.22967 0.23187 0.23289 0.23340 0.23720 Eigenvalues --- 0.24179 0.24557 0.24826 0.24980 0.24990 Eigenvalues --- 0.25078 0.25623 0.25782 0.25957 0.26988 Eigenvalues --- 0.27737 0.29407 0.29563 0.30141 0.30432 Eigenvalues --- 0.31900 0.33083 0.34003 0.34539 0.34656 Eigenvalues --- 0.34711 0.34873 0.34960 0.35086 0.35494 Eigenvalues --- 0.35534 0.35572 0.35594 0.35608 0.35702 Eigenvalues --- 0.35822 0.35946 0.36031 0.36263 0.36399 Eigenvalues --- 0.38780 0.40514 0.40780 0.42510 0.42771 Eigenvalues --- 0.43315 0.43597 0.46087 0.46190 0.46905 Eigenvalues --- 0.46988 0.47281 0.47375 0.47565 0.47717 Eigenvalues --- 0.48390 0.48653 0.49655 0.51576 0.52199 Eigenvalues --- 0.52771 0.53417 0.54011 0.56183 0.60055 Eigenvalues --- 0.64671 0.67004 1.30831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.65783213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27419146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.688043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926473 6.673691 2 9 0 -1.989204 10.819230 2.821668 3 9 0 2.367834 9.375977 -0.054670 4 8 0 1.084462 8.418402 4.470095 5 7 0 1.125807 11.197572 5.089229 6 7 0 2.143307 10.918575 5.935460 7 7 0 2.702006 12.623221 4.566727 8 7 0 -0.492366 7.381510 6.489985 9 7 0 3.769342 4.254633 11.990023 10 6 0 3.060271 11.796745 5.583480 11 6 0 1.480095 12.213168 4.284116 12 6 0 -0.101835 10.427969 5.115943 13 6 0 -0.055078 9.191363 4.179760 14 6 0 -1.351205 8.339291 4.373914 15 6 0 -1.368991 7.117964 3.444003 16 6 0 -1.478377 7.879596 5.803379 17 6 0 -2.193851 7.228692 8.034191 18 6 0 -0.874545 7.012725 7.765498 19 6 0 2.985406 4.722440 11.278555 20 6 0 0.121010 6.429783 8.682256 21 6 0 -0.114444 6.371357 10.060178 22 6 0 0.818244 5.810032 10.914138 23 6 0 2.013890 5.301790 10.397205 24 6 0 2.264384 5.361769 9.023718 25 6 0 1.322443 5.922272 8.177943 26 6 0 0.069884 9.649343 2.730044 27 6 0 1.179063 9.294871 1.966317 28 6 0 1.283554 9.734267 0.658473 29 6 0 0.320785 10.524748 0.057932 30 6 0 -0.791025 10.885623 0.808381 31 6 0 -0.892841 10.445714 2.114708 32 1 0 4.018846 11.848152 6.080656 33 1 0 0.824978 12.618464 3.526643 34 1 0 0.912619 7.973336 5.323023 35 1 0 -2.207695 8.974821 4.140709 36 1 0 -2.744113 7.002912 8.934807 37 1 0 -1.027510 6.782164 10.475307 38 1 0 0.628926 5.770848 11.980391 39 1 0 3.191629 4.967534 8.624540 40 1 0 1.511178 5.963409 7.112489 41 1 0 1.954056 8.677415 2.399059 42 1 0 0.441171 10.847242 -0.969018 43 1 0 -1.579476 11.502580 0.394501 44 1 0 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6.332791 9.531499 4.986534 5.953565 18 C 2.540037 6.338249 8.789369 4.083297 5.355069 19 C 8.187406 11.551473 12.266979 7.976769 9.148398 20 C 3.984808 7.620153 9.490108 4.756589 6.054029 21 C 4.699683 8.700248 10.839723 6.072626 7.038530 22 C 6.072289 9.922797 11.637522 6.957022 7.940386 23 C 6.758192 10.190960 11.223456 6.760750 7.982703 24 C 6.291552 9.292056 9.926817 5.609875 7.129737 25 C 4.977347 7.977273 8.988706 4.476096 6.116176 26 C 5.273580 2.369995 3.620764 2.360585 3.012928 27 C 6.427567 3.618454 2.346091 2.654440 3.657278 28 C 7.590282 4.070320 1.346331 4.037276 4.668805 29 C 7.835926 3.614001 2.350056 4.948442 5.139523 30 C 6.923987 2.343793 3.605867 4.797164 4.700768 31 C 5.610622 1.356952 4.059869 3.683418 3.672601 32 H 8.042889 6.912043 6.817603 4.792463 3.126637 33 H 6.810422 3.413773 5.071482 4.312534 2.133332 34 H 4.118731 4.772470 5.744966 0.977292 3.239723 35 H 2.847544 2.278037 6.220739 3.355054 4.117346 36 H 2.453639 7.246009 10.610096 6.049401 6.881854 37 H 4.423392 8.706373 11.363830 6.572691 7.289885 38 H 6.768913 10.780676 12.683196 7.976315 8.785461 39 H 7.115215 9.734305 9.769426 5.797245 7.455160 40 H 4.919298 7.364973 7.984212 3.631986 5.624816 41 H 6.569797 4.507246 2.584567 2.261078 3.778122 42 H 8.867530 4.502978 2.590885 5.991413 6.106866 43 H 7.360219 2.554600 4.506157 5.763608 5.426974 44 H 4.183772 2.295737 6.144383 3.359278 2.073745 45 H 3.538261 3.824620 6.766956 2.722056 2.044132 46 H 4.193686 4.642430 5.468629 2.623060 5.181053 47 H 3.433621 4.388197 6.570001 3.939740 5.961103 48 H 4.592902 3.472056 4.882126 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432610 0.000000 9 N 9.149308 11.237339 7.628232 0.000000 10 C 1.317533 1.358382 5.739101 9.921190 0.000000 11 C 2.200627 1.319500 5.665808 11.311937 2.087753 12 C 2.439870 3.603095 3.364732 10.017438 3.477219 13 C 3.301309 4.419152 2.967142 9.999884 4.296957 14 C 4.615490 5.900657 2.476430 10.045374 5.733948 15 C 5.743539 6.938399 3.180556 10.374757 6.788719 16 C 4.729634 6.442584 1.300667 8.885577 5.999311 17 C 6.068843 8.068065 2.302819 7.749407 7.380982 18 C 5.264232 7.382514 1.381664 6.857067 6.567406 19 C 8.224955 10.370694 6.488139 1.157405 9.082141 20 C 5.637715 7.871327 2.467400 5.383579 6.859005 21 C 6.541249 8.786136 3.729546 4.825828 7.717154 22 C 7.255359 9.500406 4.874461 3.505107 8.323661 23 C 7.174413 9.384633 5.086543 2.591374 8.151767 24 C 6.358466 8.531410 4.254271 3.505654 7.340135 25 C 5.537652 7.736071 2.876127 4.827037 6.652873 26 C 4.023024 4.375548 4.426776 11.337375 4.657879 27 C 4.395484 4.489922 5.188275 11.514695 4.783532 28 C 5.476162 5.062856 6.534209 12.830025 5.627275 29 C 6.166200 5.513895 7.205031 13.913363 6.297177 30 C 5.907481 5.417166 6.681963 13.776650 6.201951 31 C 4.903054 4.865887 5.356564 12.553377 5.429986 32 H 2.098294 2.150995 6.361562 9.625195 1.081061 33 H 3.229553 2.145934 6.159746 12.257721 3.146797 34 H 3.250248 5.039378 1.919906 8.150981 4.393029 35 H 5.092203 6.131678 3.316638 10.936949 6.147870 36 H 6.943730 8.962601 3.345273 7.701459 8.240334 37 H 6.911887 9.107060 4.065511 5.629615 8.110853 38 H 8.082923 10.306070 5.830616 3.487293 9.118297 39 H 6.614002 8.678428 4.894428 3.488331 7.476859 40 H 5.132121 7.228559 2.532334 5.639996 6.226184 41 H 4.191032 4.563727 4.939638 10.716475 4.592872 42 H 7.111552 6.237784 8.277651 14.915627 7.120145 43 H 6.700925 6.082302 7.437738 14.683279 6.967014 44 H 3.266060 3.955206 4.073769 10.944582 4.121088 45 H 2.527287 4.182735 2.756302 9.189111 3.751287 46 H 5.641327 6.969576 3.005503 9.657247 6.671869 47 H 6.641896 7.926178 3.474310 10.554181 7.748350 48 H 6.090530 6.952421 4.187073 11.338828 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391010 1.551714 0.000000 14 C 4.799088 2.544427 1.563224 0.000000 15 C 5.897811 3.918826 2.562556 1.535152 0.000000 16 C 5.462652 2.976851 2.526391 1.506938 2.481674 17 C 7.239195 4.809166 4.825253 3.916773 4.665028 18 C 6.686475 4.391026 4.274986 3.672850 4.350962 19 C 10.358530 8.947732 8.922371 8.919746 9.277904 20 C 7.391772 5.362251 5.284865 4.937150 5.489352 21 C 8.368524 6.395445 6.521907 6.142958 6.775329 22 C 9.240962 7.469334 7.586035 7.340176 7.892883 23 C 9.242399 7.658050 7.620107 7.538588 7.942883 24 C 8.367831 6.821735 6.596182 6.599909 6.886135 25 C 7.400143 5.630783 5.345090 5.240325 5.575275 26 C 3.313160 2.515603 1.525463 2.537329 2.997996 27 C 3.738886 3.583958 2.536365 3.621037 3.662657 28 C 4.396460 4.719064 3.806066 4.763655 4.651904 29 C 4.696316 5.076558 4.348408 5.118542 5.091856 30 C 4.359024 4.386288 3.844260 4.417084 4.634199 31 C 3.668929 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464034 5.221952 6.637960 7.639071 33 H 1.080374 2.860616 3.598066 4.874932 5.922485 34 H 4.401992 2.664061 1.930564 2.481860 3.077031 35 H 4.909913 2.738132 2.163833 1.091722 2.153310 36 H 8.162085 5.770301 5.884785 4.952560 5.661549 37 H 8.608991 6.547637 6.810563 6.305269 7.047596 38 H 10.072767 8.327271 8.545035 8.268997 8.869968 39 H 8.617879 7.278290 6.938148 7.076292 7.229216 40 H 6.860040 5.149787 4.633977 4.619291 4.804806 41 H 4.034802 3.830481 2.733433 3.865117 3.816599 42 H 5.526348 6.123512 5.431217 6.168415 6.054663 43 H 4.999501 5.062630 4.689744 5.088637 5.344962 44 H 2.720261 1.089659 2.184910 2.813077 4.225135 45 H 3.297631 1.089279 2.176735 2.737723 4.183439 46 H 6.079783 4.222639 2.784075 2.169349 1.091280 47 H 6.848223 4.710746 3.511995 2.171218 1.091845 48 H 5.884008 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027141 2.500932 3.716509 1.399115 22 C 5.973058 4.402205 3.771729 2.451988 2.418992 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933601 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717369 1.398334 26 C 3.869690 6.254440 5.761900 10.288424 6.767348 27 C 4.877297 7.243254 6.561706 10.530326 7.377807 28 C 6.126836 8.530619 7.910371 11.865953 8.755124 29 C 6.576015 8.989332 8.553928 12.910049 9.549220 30 C 5.870149 8.219087 7.962901 12.722845 9.093086 31 C 4.531458 6.861642 6.611896 11.479231 7.764553 32 H 6.785704 7.984567 7.082748 8.880423 7.163810 33 H 5.739846 7.647284 7.230531 11.274164 8.085523 34 H 2.440571 4.189878 3.175281 7.094584 3.780693 35 H 2.120352 4.267125 4.331998 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742041 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870668 4.631903 2.673274 3.401500 40 H 3.784572 4.022154 2.686849 4.590148 2.148079 41 H 4.899745 7.145533 6.290535 9.775017 6.920294 42 H 7.639171 10.054601 9.629454 13.928006 10.619017 43 H 6.510928 8.775445 8.659521 13.611431 9.864674 44 H 3.387560 5.160635 5.010428 9.858853 6.122929 45 H 2.569588 3.956110 3.547221 8.105892 4.479202 46 H 2.769332 4.791474 4.198182 8.597346 5.102158 47 H 2.685134 4.464769 4.392193 9.447945 5.588131 48 H 3.436935 5.698764 5.407199 10.257739 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031813 9.070818 9.025837 7.925241 6.718598 27 C 8.702337 9.609255 9.365976 8.151939 7.069602 28 C 10.082440 10.990668 10.724884 9.489893 8.430613 29 C 10.839050 11.846232 11.706684 10.527072 9.387262 30 C 10.316593 11.422683 11.445186 10.360514 9.133019 31 C 8.963078 10.091943 10.173927 9.140513 7.882375 32 H 7.931958 8.370501 8.093658 7.335728 6.839974 33 H 9.088230 10.046385 10.107020 9.216796 8.168295 34 H 5.105079 5.995778 5.839287 4.726805 3.539122 35 H 6.797046 8.065453 8.393848 7.543037 6.170833 36 H 2.929246 4.246304 5.260325 5.271271 4.275219 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263736 9.056407 8.681518 7.414574 6.433137 42 H 11.915763 12.912205 12.744273 11.544231 10.425875 43 H 11.040881 12.199053 12.305127 11.267129 10.007144 44 H 7.076803 8.229023 8.539995 7.772017 6.543524 45 H 5.409911 6.503100 6.797998 6.086314 4.904993 46 H 6.455283 7.444981 7.325296 6.172254 4.940595 47 H 6.782594 7.941470 8.097241 7.135653 5.821601 48 H 7.837334 8.942407 8.944922 7.837987 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626336 5.613501 6.430427 7.190289 7.201264 33 H 3.165503 3.688667 4.093321 4.082868 3.605988 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762665 4.037392 4.989142 5.046241 4.094206 36 H 7.308985 8.318908 9.601047 10.029748 9.215682 37 H 8.331511 9.142514 10.508384 11.151077 10.504463 38 H 10.046102 10.630290 12.013453 12.838985 12.368953 39 H 8.149215 8.191959 9.477379 10.607127 10.581949 40 H 5.905020 6.139383 7.478335 8.484670 8.322867 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739910 3.987981 4.920355 4.975475 4.040177 45 H 3.461001 4.488554 5.708032 6.129182 5.423435 46 H 3.319643 3.649071 4.727853 5.433585 5.217394 47 H 4.007877 4.724286 5.633892 5.957080 5.405071 48 H 2.671970 3.194763 3.927385 4.236571 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466857 0.000000 33 H 3.108906 4.161389 0.000000 34 H 4.434594 5.023630 4.981152 0.000000 35 H 2.827905 7.126656 4.780200 3.483848 0.000000 36 H 7.860906 8.795461 8.574443 5.230525 5.211482 37 H 9.129039 8.393026 9.261643 5.632851 6.806446 38 H 11.022788 9.123160 10.880907 7.017976 8.931544 39 H 9.437757 7.382312 9.493488 5.012858 8.081818 40 H 7.130791 6.479450 7.590713 2.756858 5.632947 41 H 3.363415 5.279308 4.251838 3.182748 4.521278 42 H 3.383811 7.968656 4.847216 6.933353 6.052417 43 H 2.132497 7.987051 4.103280 6.554115 4.562707 44 H 2.800016 5.158781 2.677971 3.644753 2.561303 45 H 4.098948 4.602349 3.784051 2.559314 3.028776 46 H 4.242230 7.415058 6.258969 2.653777 3.060115 47 H 4.428845 8.596130 6.840303 3.881956 2.514162 48 H 3.069511 7.887988 5.750312 3.754769 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708605 2.455976 0.000000 39 H 6.282679 4.951702 4.298197 0.000000 40 H 4.744356 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815185 10.099803 7.351966 5.456958 42 H 11.091017 12.233333 13.910148 11.583278 9.503025 43 H 9.723179 11.144937 13.113452 11.541395 9.239368 44 H 6.056287 7.087339 9.032849 8.286910 6.107876 45 H 4.864569 5.513102 7.318918 6.656205 4.598830 46 H 5.799032 6.885483 8.468957 6.399511 4.061816 47 H 5.351741 6.963030 8.869597 7.555330 5.164345 48 H 6.691932 8.110869 9.929636 8.105629 5.719849 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974581 4.513876 0.000000 45 H 4.571386 7.186942 6.069496 1.770132 0.000000 46 H 3.490853 6.387305 6.050756 4.763304 4.411549 47 H 4.893554 6.870193 5.983268 4.909141 4.829103 48 H 3.557949 5.131635 4.544974 4.417830 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519177016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000005 0.000011 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000340 0.000000751 0.000000352 2 9 0.000000446 0.000001119 0.000000620 3 9 -0.000000175 0.000000332 -0.000000193 4 8 0.000000012 -0.000000136 -0.000000139 5 7 0.000000724 0.000000174 0.000000262 6 7 0.000000789 -0.000000593 0.000000424 7 7 0.000000989 -0.000000261 0.000000618 8 7 -0.000000403 0.000000270 -0.000000160 9 7 -0.000000512 -0.000002065 -0.000001167 10 6 0.000001001 -0.000001036 0.000000039 11 6 0.000000737 -0.000000415 0.000000529 12 6 0.000000564 0.000000012 0.000000306 13 6 -0.000000254 0.000000411 0.000000110 14 6 -0.000000154 0.000000765 0.000000092 15 6 -0.000000668 0.000000874 -0.000000021 16 6 0.000000506 0.000000162 0.000000233 17 6 -0.000000076 0.000000194 -0.000000057 18 6 -0.000000102 -0.000000057 -0.000000116 19 6 -0.000000311 -0.000001856 -0.000000848 20 6 -0.000000259 -0.000000496 -0.000000365 21 6 -0.000000142 -0.000000669 -0.000000419 22 6 -0.000000217 -0.000001102 -0.000000520 23 6 -0.000000344 -0.000001335 -0.000000742 24 6 -0.000000462 -0.000001133 -0.000000820 25 6 -0.000000493 -0.000000700 -0.000000582 26 6 0.000000032 0.000000557 0.000000264 27 6 -0.000000031 0.000000354 -0.000000059 28 6 -0.000000527 0.000000680 0.000000362 29 6 0.000000061 0.000000927 0.000000278 30 6 0.000000217 0.000001123 0.000000500 31 6 0.000000021 0.000000991 0.000000554 32 1 0.000001018 -0.000001140 0.000000179 33 1 0.000000947 0.000000256 0.000000725 34 1 -0.000000197 -0.000000195 -0.000000108 35 1 -0.000000017 0.000000979 0.000000375 36 1 -0.000000058 0.000000250 0.000000076 37 1 0.000000065 -0.000000552 -0.000000151 38 1 -0.000000076 -0.000001254 -0.000000492 39 1 -0.000000627 -0.000001325 -0.000000941 40 1 -0.000000510 -0.000000596 -0.000000561 41 1 -0.000000302 0.000000078 -0.000000180 42 1 -0.000000077 0.000001103 0.000000420 43 1 0.000000270 0.000001433 0.000000749 44 1 0.000000621 0.000000479 0.000000525 45 1 0.000000472 0.000000065 0.000000391 46 1 -0.000000740 0.000000536 -0.000000254 47 1 -0.000000767 0.000001037 -0.000000067 48 1 -0.000000648 0.000001005 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000356 RMS 0.000000078 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 56 DE= -3.18D-12 DEPred=-1.69D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00245 0.00307 0.00378 0.00768 Eigenvalues --- 0.00885 0.01019 0.01438 0.01506 0.01646 Eigenvalues --- 0.01820 0.01901 0.02038 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02266 0.02269 Eigenvalues --- 0.02287 0.02296 0.02302 0.02331 0.02369 Eigenvalues --- 0.02505 0.02518 0.02557 0.03206 0.04391 Eigenvalues --- 0.04639 0.04958 0.05179 0.05433 0.05524 Eigenvalues --- 0.05610 0.06000 0.06735 0.06747 0.07272 Eigenvalues --- 0.07420 0.08410 0.08551 0.09526 0.12642 Eigenvalues --- 0.15214 0.15800 0.15851 0.15989 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16021 0.16132 0.16245 0.17264 0.17406 Eigenvalues --- 0.18710 0.19405 0.21245 0.22032 0.22287 Eigenvalues --- 0.22833 0.23040 0.23340 0.23364 0.23705 Eigenvalues --- 0.24177 0.24522 0.24818 0.24981 0.24994 Eigenvalues --- 0.25089 0.25639 0.25807 0.25991 0.27235 Eigenvalues --- 0.27719 0.29490 0.29612 0.30156 0.30411 Eigenvalues --- 0.31949 0.33079 0.34013 0.34547 0.34662 Eigenvalues --- 0.34716 0.34883 0.34962 0.35082 0.35492 Eigenvalues --- 0.35536 0.35571 0.35593 0.35610 0.35696 Eigenvalues --- 0.35819 0.35941 0.36036 0.36267 0.36408 Eigenvalues --- 0.38877 0.40528 0.40731 0.42477 0.42774 Eigenvalues --- 0.43365 0.43683 0.46096 0.46243 0.46911 Eigenvalues --- 0.47021 0.47285 0.47357 0.47576 0.47751 Eigenvalues --- 0.48438 0.48660 0.49723 0.51581 0.52209 Eigenvalues --- 0.52776 0.53336 0.54004 0.56236 0.60082 Eigenvalues --- 0.64997 0.67031 1.30788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.42164649D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37976 0.62024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 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0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 -0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D100 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 -0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.869723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926457 6.673686 2 9 0 -1.989198 10.819240 2.821675 3 9 0 2.367828 9.375972 -0.054674 4 8 0 1.084460 8.418392 4.470090 5 7 0 1.125814 11.197566 5.089227 6 7 0 2.143324 10.918560 5.935444 7 7 0 2.702009 12.623219 4.566722 8 7 0 -0.492367 7.381513 6.489987 9 7 0 3.769344 4.254654 11.990033 10 6 0 3.060285 11.796731 5.583462 11 6 0 1.480095 12.213169 4.284120 12 6 0 -0.101828 10.427963 5.115946 13 6 0 -0.055077 9.191360 4.179760 14 6 0 -1.351207 8.339293 4.373915 15 6 0 -1.369001 7.117968 3.444000 16 6 0 -1.478378 7.879594 5.803378 17 6 0 -2.193857 7.228676 8.034185 18 6 0 -0.874547 7.012720 7.765497 19 6 0 2.985407 4.722456 11.278563 20 6 0 0.121008 6.429783 8.682257 21 6 0 -0.114456 6.371341 10.060177 22 6 0 0.818233 5.810020 10.914139 23 6 0 2.013890 5.301800 10.397211 24 6 0 2.264394 5.361797 9.023727 25 6 0 1.322452 5.922294 8.177950 26 6 0 0.069885 9.649343 2.730045 27 6 0 1.179060 9.294867 1.966315 28 6 0 1.283551 9.734265 0.658472 29 6 0 0.320784 10.524752 0.057934 30 6 0 -0.791023 10.885630 0.808386 31 6 0 -0.892838 10.445720 2.114712 32 1 0 4.018866 11.848132 6.080627 33 1 0 0.824969 12.618474 3.526660 34 1 0 0.912618 7.973329 5.323020 35 1 0 -2.207694 8.974828 4.140714 36 1 0 -2.744120 7.002890 8.934799 37 1 0 -1.027531 6.782130 10.475302 38 1 0 0.628906 5.770823 11.980390 39 1 0 3.191649 4.967579 8.624552 40 1 0 1.511196 5.963443 7.112497 41 1 0 1.954051 8.677406 2.399054 42 1 0 0.441170 10.847247 -0.969016 43 1 0 -1.579471 11.502592 0.394509 44 1 0 -0.929774 11.081042 4.841449 45 1 0 -0.239974 10.104703 6.146939 46 1 0 -0.486900 6.499186 3.616909 47 1 0 -2.260007 6.514167 3.627463 48 1 0 -1.377286 7.427924 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917728 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647796 4.234231 4.799738 0.000000 5 N 5.482021 3.871463 5.596474 2.847603 0.000000 6 N 5.977156 5.175245 6.189628 3.085335 1.352499 7 N 7.665651 5.320428 5.658056 4.506259 2.188582 8 N 2.551362 5.245472 7.415603 2.764323 4.375260 9 N 9.342020 12.661492 13.163097 9.005269 10.139694 10 C 7.254611 5.837828 6.174799 4.068987 2.084573 11 C 6.630323 4.014695 5.259553 3.819875 1.343563 12 C 4.117873 2.996488 5.825907 2.421318 1.449174 13 C 4.045189 2.869706 4.882108 1.407236 2.499299 14 C 2.847117 2.994431 5.875230 2.438848 3.849290 15 C 3.697788 3.804121 5.594926 2.960310 5.057073 16 C 1.734565 4.218176 7.165838 2.938724 4.277940 17 C 1.718387 6.332795 9.531500 4.986537 5.953576 18 C 2.540037 6.338250 8.789370 4.083299 5.355072 19 C 8.187406 11.551468 12.266984 7.976770 9.148389 20 C 3.984808 7.620152 9.490110 4.756591 6.054027 21 C 4.699682 8.700251 10.839730 6.072634 7.038541 22 C 6.072288 9.922797 11.637530 6.957028 7.940393 23 C 6.758192 10.190956 11.223460 6.760751 7.982695 24 C 6.291553 9.292049 9.926815 5.609869 7.129716 25 C 4.977348 7.977266 8.988704 4.476088 6.116155 26 C 5.273584 2.369995 3.620765 2.360585 3.012926 27 C 6.427569 3.618454 2.346091 2.654439 3.657278 28 C 7.590283 4.070320 1.346332 4.037275 4.668803 29 C 7.835928 3.614001 2.350057 4.948442 5.139520 30 C 6.923990 2.343793 3.605867 4.797164 4.700763 31 C 5.610626 1.356952 4.059869 3.683418 3.672597 32 H 8.042911 6.912034 6.817582 4.792461 3.126637 33 H 6.810428 3.413764 5.071508 4.312550 2.133332 34 H 4.118734 4.772470 5.744966 0.977292 3.239724 35 H 2.847544 2.278039 6.220740 3.355054 4.117344 36 H 2.453639 7.246013 10.610097 6.049404 6.881869 37 H 4.423391 8.706381 11.363841 6.572703 7.289909 38 H 6.768912 10.780679 12.683206 7.976325 8.785475 39 H 7.115217 9.734294 9.769421 5.797233 7.455128 40 H 4.919301 7.364962 7.984204 3.631968 5.624782 41 H 6.569798 4.507247 2.584567 2.261077 3.778123 42 H 8.867532 4.502978 2.590885 5.991413 6.106863 43 H 7.360223 2.554600 4.506157 5.763608 5.426969 44 H 4.183782 2.295736 6.144385 3.359278 2.073745 45 H 3.538277 3.824621 6.766956 2.722056 2.044133 46 H 4.193677 4.642430 5.468628 2.623060 5.181056 47 H 3.433606 4.388198 6.570001 3.939740 5.961104 48 H 4.592893 3.472056 4.882127 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432610 0.000000 9 N 9.149297 11.237332 7.628233 0.000000 10 C 1.317533 1.358382 5.739101 9.921182 0.000000 11 C 2.200627 1.319500 5.665806 11.311929 2.087752 12 C 2.439871 3.603095 3.364725 10.017425 3.477219 13 C 3.301305 4.419154 2.967140 9.999882 4.296955 14 C 4.615489 5.900658 2.476431 10.045376 5.733947 15 C 5.743537 6.938401 3.180563 10.374770 6.788718 16 C 4.729639 6.442588 1.300667 8.885577 5.999316 17 C 6.068863 8.068078 2.302819 7.749407 7.381001 18 C 5.264240 7.382521 1.381664 6.857067 6.567415 19 C 8.224946 10.370689 6.488140 1.157405 9.082134 20 C 5.637718 7.871330 2.467401 5.383580 6.859010 21 C 6.541269 8.786154 3.729547 4.825828 7.717177 22 C 7.255373 9.500420 4.874462 3.505107 8.323679 23 C 7.174406 9.384630 5.086544 2.591374 8.151764 24 C 6.358440 8.531392 4.254271 3.505655 7.340112 25 C 5.537628 7.736054 2.876127 4.827037 6.652852 26 C 4.023015 4.375546 4.426776 11.337374 4.657871 27 C 4.395471 4.489925 5.188275 11.514697 4.783522 28 C 5.476148 5.062855 6.534210 12.830027 5.627262 29 C 6.166187 5.513889 7.205031 13.913364 6.297162 30 C 5.907470 5.417156 6.681963 13.776648 6.201937 31 C 4.903045 4.865879 5.356563 12.553374 5.429976 32 H 2.098294 2.150995 6.361563 9.625188 1.081061 33 H 3.229553 2.145934 6.159744 12.257713 3.146797 34 H 3.250244 5.039383 1.919906 8.150981 4.393030 35 H 5.092201 6.131675 3.316638 10.936949 6.147867 36 H 6.943754 8.962618 3.345273 7.701460 8.240358 37 H 6.911924 9.107091 4.065513 5.629615 8.110892 38 H 8.082947 10.306093 5.830618 3.487293 9.118326 39 H 6.613959 8.678396 4.894427 3.488331 7.476818 40 H 5.132077 7.228528 2.532332 5.639996 6.226144 41 H 4.191020 4.563734 4.939639 10.716479 4.592864 42 H 7.111538 6.237777 8.277652 14.915629 7.120129 43 H 6.700915 6.082289 7.437737 14.683277 6.967000 44 H 3.266062 3.955204 4.073760 10.944567 4.121088 45 H 2.527292 4.182735 2.756293 9.189095 3.751290 46 H 5.641325 6.969581 3.005512 9.657264 6.671869 47 H 6.641895 7.926180 3.474317 10.554196 7.748349 48 H 6.090526 6.952423 4.187079 11.338841 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391014 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897815 3.918826 2.562556 1.535152 0.000000 16 C 5.462653 2.976851 2.526391 1.506938 2.481673 17 C 7.239204 4.809173 4.825256 3.916773 4.665023 18 C 6.686478 4.391025 4.274987 3.672850 4.350965 19 C 10.358523 8.947720 8.922368 8.919748 9.277916 20 C 7.391771 5.362246 5.284864 4.937151 5.489359 21 C 8.368535 6.395449 6.521912 6.142961 6.775332 22 C 9.240970 7.469334 7.586039 7.340178 7.892889 23 C 9.242394 7.658040 7.620105 7.538590 7.942894 24 C 8.367813 6.821716 6.596174 6.599910 6.886149 25 C 7.400126 5.630763 5.345082 5.240326 5.575288 26 C 3.313163 2.515603 1.525463 2.537329 2.997996 27 C 3.738895 3.583958 2.536365 3.621037 3.662657 28 C 4.396467 4.719064 3.806066 4.763655 4.651904 29 C 4.696318 5.076559 4.348408 5.118542 5.091856 30 C 4.359021 4.386288 3.844260 4.417085 4.634199 31 C 3.668926 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221948 6.637959 7.639068 33 H 1.080374 2.860615 3.598074 4.874934 5.922491 34 H 4.401998 2.664059 1.930564 2.481861 3.077035 35 H 4.909909 2.738130 2.163833 1.091722 2.153310 36 H 8.162096 5.770310 5.884789 4.952559 5.661543 37 H 8.609013 6.547651 6.810573 6.305272 7.047595 38 H 10.072781 8.327276 8.545042 8.269000 8.869971 39 H 8.617850 7.278263 6.938136 7.076292 7.229234 40 H 6.860011 5.149758 4.633962 4.619291 4.804824 41 H 4.034815 3.830482 2.733434 3.865117 3.816600 42 H 5.526350 6.123512 5.431217 6.168416 6.054663 43 H 4.999494 5.062630 4.689744 5.088638 5.344962 44 H 2.720256 1.089659 2.184909 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737723 4.183439 46 H 6.079790 4.222639 2.784075 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171218 1.091845 48 H 5.884011 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161041 3.753895 2.487158 3.717370 1.398334 26 C 3.869691 6.254443 5.761901 10.288423 6.767348 27 C 4.877298 7.243256 6.561708 10.530328 7.377808 28 C 6.126836 8.530620 7.910373 11.865955 8.755126 29 C 6.576015 8.989333 8.553930 12.910050 9.549221 30 C 5.870150 8.219090 7.962902 12.722844 9.093087 31 C 4.531459 6.861645 6.611897 11.479229 7.764552 32 H 6.785710 7.984590 7.082760 8.880419 7.163817 33 H 5.739847 7.647288 7.230531 11.274157 8.085521 34 H 2.440572 4.189882 3.175283 7.094584 3.780695 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742038 2.723898 4.581611 2.158310 38 H 6.858793 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673274 3.401500 40 H 3.784571 4.022156 2.686850 4.590148 2.148079 41 H 4.899745 7.145534 6.290537 9.775020 6.920296 42 H 7.639172 10.054603 9.629456 13.928008 10.619018 43 H 6.510929 8.775447 8.659522 13.611429 9.864673 44 H 3.387558 5.160639 5.010424 9.858839 6.122921 45 H 2.569590 3.956120 3.547220 8.105877 4.479194 46 H 2.769332 4.791470 4.198186 8.597362 5.102168 47 H 2.685133 4.464761 4.392195 9.447959 5.588138 48 H 3.436935 5.698760 5.407202 10.257752 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031819 9.070822 9.025836 7.925235 6.718592 27 C 8.702344 9.609261 9.365977 8.151935 7.069598 28 C 10.082447 10.990674 10.724886 9.489890 8.430610 29 C 10.839055 11.846237 11.706686 10.527068 9.387258 30 C 10.316598 11.422686 11.445185 10.360509 9.133014 31 C 8.963083 10.091946 10.173926 9.140507 7.882369 32 H 7.931986 8.370524 8.093657 7.335704 6.839953 33 H 9.088236 10.046389 10.107014 9.216781 8.168281 34 H 5.105086 5.995783 5.839288 4.726799 3.539114 35 H 6.797046 8.065452 8.393847 7.543035 6.170832 36 H 2.929243 4.246303 5.260325 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263744 9.056415 8.681522 7.414572 6.433133 42 H 11.915769 12.912211 12.744275 11.544229 10.425871 43 H 11.040885 12.199056 12.305125 11.267123 10.007139 44 H 7.076804 8.229020 8.539982 7.771997 6.543504 45 H 5.409915 6.503099 6.797984 6.086290 4.904969 46 H 6.455289 7.444990 7.325311 6.172273 4.940612 47 H 6.782594 7.941475 8.097254 7.135673 5.821620 48 H 7.837338 8.942414 8.944933 7.838001 6.554861 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626325 5.613486 6.430408 7.190270 7.201248 33 H 3.165516 3.688689 4.093344 4.082883 3.605994 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094208 36 H 7.308988 8.318910 9.601048 10.029750 9.215685 37 H 8.331521 9.142525 10.508395 11.151087 10.504472 38 H 10.046109 10.630299 12.013462 12.838993 12.368959 39 H 8.149205 8.191951 9.477372 10.607120 10.581940 40 H 5.905008 6.139372 7.478326 8.484662 8.322858 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987982 4.920357 4.975477 4.040178 45 H 3.461001 4.488553 5.708031 6.129182 5.423436 46 H 3.319642 3.649070 4.727852 5.433584 5.217393 47 H 4.007877 4.724287 5.633892 5.957081 5.405072 48 H 2.671970 3.194764 3.927386 4.236571 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466844 0.000000 33 H 3.108910 4.161388 0.000000 34 H 4.434594 5.023629 4.981161 0.000000 35 H 2.827907 7.126654 4.780196 3.483848 0.000000 36 H 7.860910 8.795490 8.574447 5.230529 5.211481 37 H 9.129047 8.393073 9.261658 5.632863 6.806447 38 H 11.022793 9.123196 10.880916 7.017984 8.931544 39 H 9.437747 7.382266 9.493465 5.012846 8.081816 40 H 7.130781 6.479408 7.590690 2.756840 5.632946 41 H 3.363415 5.279295 4.251864 3.182748 4.521279 42 H 3.383811 7.968635 4.847231 6.933353 6.052419 43 H 2.132497 7.987034 4.103279 6.554115 4.562708 44 H 2.800016 5.158782 2.677964 3.644750 2.561298 45 H 4.098948 4.602354 3.784047 2.559310 3.028776 46 H 4.242229 7.415056 6.258980 2.653783 3.060115 47 H 4.428845 8.596129 6.840307 3.881960 2.514162 48 H 3.069511 7.887983 5.750320 3.754774 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708601 2.455976 0.000000 39 H 6.282682 4.951701 4.298197 0.000000 40 H 4.744360 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815197 10.099814 7.351959 5.456946 42 H 11.091019 12.233343 13.910156 11.583271 9.503018 43 H 9.723182 11.144945 13.113457 11.541386 9.239359 44 H 6.056294 7.087349 9.032851 8.286883 6.107849 45 H 4.864582 5.513118 7.318922 6.656173 4.598797 46 H 5.799027 6.885484 8.468964 6.399534 4.061840 47 H 5.351731 6.963024 8.869598 7.555355 5.164371 48 H 6.691926 8.110869 9.929640 8.105647 5.719865 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974583 4.513877 0.000000 45 H 4.571386 7.186942 6.069497 1.770132 0.000000 46 H 3.490853 6.387304 6.050755 4.763301 4.411550 47 H 4.893555 6.870193 5.983268 4.909137 4.829103 48 H 3.557951 5.131635 4.544973 4.417827 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518704751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1508. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000027 0.000000733 0.000000277 2 9 0.000000348 0.000001116 0.000000660 3 9 -0.000000321 0.000000394 -0.000000097 4 8 -0.000000124 -0.000000058 -0.000000092 5 7 0.000000696 -0.000000175 0.000000408 6 7 0.000000720 -0.000000543 0.000000263 7 7 0.000001118 -0.000000515 0.000000462 8 7 -0.000000220 0.000000073 -0.000000197 9 7 -0.000000559 -0.000002068 -0.000001206 10 6 0.000000911 -0.000000763 0.000000267 11 6 0.000000846 -0.000000159 0.000000500 12 6 0.000000515 0.000000188 0.000000359 13 6 0.000000014 0.000000308 0.000000153 14 6 -0.000000165 0.000000687 0.000000159 15 6 -0.000000643 0.000000825 -0.000000064 16 6 -0.000000106 0.000000424 0.000000044 17 6 -0.000000046 0.000000260 0.000000017 18 6 -0.000000230 -0.000000109 0.000000053 19 6 -0.000000154 -0.000001920 -0.000000715 20 6 -0.000000220 -0.000000501 -0.000000375 21 6 -0.000000101 -0.000000649 -0.000000359 22 6 -0.000000299 -0.000001012 -0.000000477 23 6 -0.000000442 -0.000001294 -0.000000811 24 6 -0.000000484 -0.000001175 -0.000000942 25 6 -0.000000472 -0.000000753 -0.000000573 26 6 0.000000014 0.000000574 0.000000212 27 6 -0.000000178 0.000000387 0.000000075 28 6 -0.000000229 0.000000593 0.000000137 29 6 -0.000000028 0.000000959 0.000000331 30 6 0.000000127 0.000001129 0.000000563 31 6 0.000000209 0.000000904 0.000000458 32 1 0.000000991 -0.000001131 0.000000194 33 1 0.000000938 0.000000205 0.000000652 34 1 -0.000000159 -0.000000129 -0.000000172 35 1 -0.000000008 0.000000938 0.000000371 36 1 -0.000000036 0.000000258 0.000000071 37 1 0.000000088 -0.000000485 -0.000000153 38 1 -0.000000036 -0.000001213 -0.000000491 39 1 -0.000000632 -0.000001394 -0.000000940 40 1 -0.000000531 -0.000000646 -0.000000573 41 1 -0.000000291 0.000000095 -0.000000155 42 1 -0.000000057 0.000001101 0.000000393 43 1 0.000000270 0.000001419 0.000000732 44 1 0.000000646 0.000000458 0.000000584 45 1 0.000000499 0.000000050 0.000000339 46 1 -0.000000757 0.000000554 -0.000000263 47 1 -0.000000753 0.000001050 -0.000000071 48 1 -0.000000642 0.000001010 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000051 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= 1.55D-11 DEPred=-2.87D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00297 0.00370 0.00401 0.00707 Eigenvalues --- 0.00883 0.01010 0.01447 0.01498 0.01638 Eigenvalues --- 0.01820 0.01903 0.02046 0.02117 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02222 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02265 0.02267 Eigenvalues --- 0.02283 0.02297 0.02303 0.02329 0.02376 Eigenvalues --- 0.02501 0.02521 0.02561 0.03203 0.04394 Eigenvalues --- 0.04630 0.04917 0.05156 0.05431 0.05520 Eigenvalues --- 0.05613 0.06004 0.06601 0.06741 0.07091 Eigenvalues --- 0.07493 0.08373 0.08560 0.09530 0.12673 Eigenvalues --- 0.15041 0.15789 0.15846 0.15988 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16021 0.16137 0.16246 0.17239 0.17267 Eigenvalues --- 0.18709 0.19389 0.21231 0.22031 0.22235 Eigenvalues --- 0.22981 0.23202 0.23319 0.23396 0.23727 Eigenvalues --- 0.24178 0.24565 0.24830 0.24979 0.24991 Eigenvalues --- 0.25080 0.25628 0.25787 0.26010 0.27062 Eigenvalues --- 0.27597 0.29403 0.29584 0.30153 0.30439 Eigenvalues --- 0.31866 0.33078 0.34000 0.34539 0.34658 Eigenvalues --- 0.34713 0.34861 0.34954 0.35083 0.35490 Eigenvalues --- 0.35534 0.35570 0.35592 0.35610 0.35693 Eigenvalues --- 0.35816 0.35940 0.36032 0.36263 0.36405 Eigenvalues --- 0.38818 0.40485 0.40960 0.42478 0.42770 Eigenvalues --- 0.43324 0.43616 0.46084 0.46203 0.46913 Eigenvalues --- 0.47006 0.47281 0.47370 0.47566 0.47732 Eigenvalues --- 0.48392 0.48647 0.49754 0.51604 0.52193 Eigenvalues --- 0.52775 0.53372 0.54011 0.56215 0.60071 Eigenvalues --- 0.64881 0.66992 1.30784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.11776673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26603541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27113 -0.00000 0.00000 0.00001 0.00001 1.27114 D6 -0.83631 0.00000 0.00000 0.00001 0.00001 -0.83630 D7 -2.93513 -0.00000 0.00000 0.00001 0.00001 -2.93512 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13401 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0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.480133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978065 7.926480 6.673694 2 9 0 -1.989207 10.819225 2.821664 3 9 0 2.367839 9.375981 -0.054666 4 8 0 1.084462 8.418406 4.470098 5 7 0 1.125802 11.197575 5.089230 6 7 0 2.143299 10.918583 5.935467 7 7 0 2.702003 12.623223 4.566730 8 7 0 -0.492366 7.381509 6.489985 9 7 0 3.769341 4.254622 11.990018 10 6 0 3.060263 11.796752 5.583488 11 6 0 1.480094 12.213167 4.284114 12 6 0 -0.101839 10.427971 5.115941 13 6 0 -0.055078 9.191365 4.179760 14 6 0 -1.351204 8.339290 4.373914 15 6 0 -1.368986 7.117962 3.444004 16 6 0 -1.478376 7.879597 5.803379 17 6 0 -2.193849 7.228699 8.034193 18 6 0 -0.874543 7.012727 7.765499 19 6 0 2.985405 4.722431 11.278551 20 6 0 0.121011 6.429783 8.682255 21 6 0 -0.114437 6.371368 10.060179 22 6 0 0.818251 5.810040 10.914138 23 6 0 2.013890 5.301785 10.397202 24 6 0 2.264377 5.361754 9.023714 25 6 0 1.322437 5.922260 8.177940 26 6 0 0.069884 9.649343 2.730044 27 6 0 1.179065 9.294873 1.966319 28 6 0 1.283557 9.734268 0.658475 29 6 0 0.320786 10.524747 0.057932 30 6 0 -0.791026 10.885619 0.808378 31 6 0 -0.892842 10.445711 2.114706 32 1 0 4.018835 11.848162 6.080670 33 1 0 0.824980 12.618459 3.526636 34 1 0 0.912618 7.973338 5.323025 35 1 0 -2.207695 8.974818 4.140707 36 1 0 -2.744109 7.002922 8.934811 37 1 0 -1.027497 6.782185 10.475309 38 1 0 0.628937 5.770864 11.980393 39 1 0 3.191618 4.967508 8.624533 40 1 0 1.511168 5.963388 7.112484 41 1 0 1.954059 8.677420 2.399062 42 1 0 0.441173 10.847239 -0.969019 43 1 0 -1.579477 11.502573 0.394497 44 1 0 -0.929786 11.081048 4.841437 45 1 0 -0.239992 10.104714 6.146935 46 1 0 -0.486882 6.499186 3.616919 47 1 0 -2.259989 6.514156 3.627466 48 1 0 -1.377269 7.427913 2.397754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917718 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647791 4.234230 4.799739 0.000000 5 N 5.481999 3.871471 5.596475 2.847597 0.000000 6 N 5.977125 5.175253 6.189648 3.085340 1.352499 7 N 7.665629 5.320444 5.658052 4.506247 2.188582 8 N 2.551361 5.245475 7.415602 2.764324 4.375265 9 N 9.342020 12.661501 13.163090 9.005269 10.139712 10 C 7.254582 5.837841 6.174818 4.068986 2.084573 11 C 6.630307 4.014708 5.259538 3.819859 1.343564 12 C 4.117855 2.996489 5.825906 2.421317 1.449174 13 C 4.045181 2.869706 4.882108 1.407236 2.499298 14 C 2.847118 2.994429 5.875230 2.438848 3.849289 15 C 3.697802 3.804120 5.594927 2.960310 5.057072 16 C 1.734565 4.218174 7.165838 2.938724 4.277935 17 C 1.718387 6.332789 9.531499 4.986532 5.953559 18 C 2.540037 6.338249 8.789368 4.083296 5.355067 19 C 8.187406 11.551476 12.266977 7.976770 9.148404 20 C 3.984808 7.620154 9.490106 4.756589 6.054030 21 C 4.699683 8.700247 10.839718 6.072622 7.038523 22 C 6.072289 9.922796 11.637518 6.957018 7.940382 23 C 6.758192 10.190963 11.223454 6.760750 7.982707 24 C 6.291551 9.292061 9.926818 5.609879 7.129749 25 C 4.977346 7.977277 8.988708 4.476101 6.116187 26 C 5.273579 2.369995 3.620764 2.360585 3.012929 27 C 6.427567 3.618454 2.346091 2.654440 3.657278 28 C 7.590282 4.070320 1.346331 4.037276 4.668805 29 C 7.835925 3.614001 2.350056 4.948442 5.139525 30 C 6.923986 2.343793 3.605867 4.797164 4.700770 31 C 5.610620 1.356952 4.059869 3.683418 3.672604 32 H 8.042878 6.912048 6.817611 4.792464 3.126637 33 H 6.810419 3.413778 5.071470 4.312528 2.133332 34 H 4.118729 4.772470 5.744966 0.977292 3.239723 35 H 2.847544 2.278036 6.220739 3.355054 4.117347 36 H 2.453639 7.246007 10.610096 6.049399 6.881847 37 H 4.423393 8.706369 11.363823 6.572683 7.289871 38 H 6.768914 10.780674 12.683189 7.976310 8.785453 39 H 7.115214 9.734312 9.769429 5.797253 7.455179 40 H 4.919297 7.364979 7.984217 3.631997 5.624835 41 H 6.569797 4.507246 2.584567 2.261078 3.778120 42 H 8.867530 4.502978 2.590885 5.991413 6.106867 43 H 7.360218 2.554600 4.506157 5.763608 5.426977 44 H 4.183768 2.295737 6.144381 3.359278 2.073746 45 H 3.538252 3.824619 6.766956 2.722057 2.044132 46 H 4.193690 4.642429 5.468630 2.623060 5.181053 47 H 3.433628 4.388196 6.570003 3.939740 5.961103 48 H 4.592906 3.472055 4.882128 3.366869 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432610 0.000000 9 N 9.149315 11.237343 7.628232 0.000000 10 C 1.317533 1.358382 5.739101 9.921196 0.000000 11 C 2.200627 1.319500 5.665809 11.311943 2.087753 12 C 2.439870 3.603095 3.364735 10.017445 3.477219 13 C 3.301310 4.419151 2.967142 9.999886 4.296958 14 C 4.615490 5.900657 2.476430 10.045374 5.733948 15 C 5.743540 6.938398 3.180553 10.374752 6.788720 16 C 4.729631 6.442582 1.300667 8.885577 5.999309 17 C 6.068833 8.068058 2.302819 7.749407 7.380972 18 C 5.264227 7.382511 1.381664 6.857067 6.567401 19 C 8.224961 10.370698 6.488139 1.157405 9.082145 20 C 5.637714 7.871326 2.467400 5.383580 6.859003 21 C 6.541237 8.786126 3.729545 4.825829 7.717141 22 C 7.255351 9.500398 4.874460 3.505107 8.323651 23 C 7.174417 9.384635 5.086543 2.591374 8.151769 24 C 6.358481 8.531422 4.254272 3.505655 7.340149 25 C 5.537666 7.736081 2.876128 4.827037 6.652885 26 C 4.023028 4.375549 4.426777 11.337377 4.657883 27 C 4.395488 4.489921 5.188275 11.514695 4.783536 28 C 5.476167 5.062856 6.534209 12.830024 5.627280 29 C 6.166205 5.513897 7.205031 13.913363 6.297183 30 C 5.907486 5.417170 6.681963 13.776651 6.201957 31 C 4.903058 4.865891 5.356565 12.553379 5.429991 32 H 2.098294 2.150995 6.361561 9.625201 1.081061 33 H 3.229553 2.145934 6.159747 12.257727 3.146797 34 H 3.250250 5.039376 1.919906 8.150982 4.393030 35 H 5.092203 6.131679 3.316639 10.936950 6.147870 36 H 6.943718 8.962592 3.345273 7.701459 8.240322 37 H 6.911867 9.107042 4.065510 5.629615 8.110831 38 H 8.082909 10.306057 5.830616 3.487294 9.118281 39 H 6.614026 8.678448 4.894428 3.488331 7.476883 40 H 5.132145 7.228579 2.532335 5.639996 6.226207 41 H 4.191036 4.563723 4.939638 10.716474 4.592874 42 H 7.111557 6.237787 8.277651 14.915627 7.120151 43 H 6.700930 6.082307 7.437738 14.683281 6.967020 44 H 3.266059 3.955207 4.073774 10.944591 4.121088 45 H 2.527286 4.182735 2.756306 9.189121 3.751286 46 H 5.641328 6.969574 3.005500 9.657240 6.671869 47 H 6.641897 7.926177 3.474306 10.554174 7.748350 48 H 6.090533 6.952422 4.187070 11.338822 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391008 1.551714 0.000000 14 C 4.799087 2.544427 1.563224 0.000000 15 C 5.897810 3.918826 2.562556 1.535152 0.000000 16 C 5.462650 2.976850 2.526391 1.506938 2.481674 17 C 7.239190 4.809162 4.825251 3.916773 4.665030 18 C 6.686474 4.391027 4.274985 3.672849 4.350961 19 C 10.358535 8.947739 8.922373 8.919746 9.277900 20 C 7.391772 5.362254 5.284865 4.937149 5.489350 21 C 8.368517 6.395442 6.521904 6.142957 6.775328 22 C 9.240957 7.469333 7.586033 7.340175 7.892881 23 C 9.242403 7.658056 7.620108 7.538588 7.942879 24 C 8.367842 6.821747 6.596187 6.599908 6.886128 25 C 7.400153 5.630794 5.345095 5.240325 5.575268 26 C 3.313158 2.515603 1.525463 2.537329 2.997996 27 C 3.738881 3.583957 2.536365 3.621037 3.662658 28 C 4.396456 4.719063 3.806066 4.763656 4.651905 29 C 4.696315 5.076558 4.348408 5.118542 5.091856 30 C 4.359026 4.386288 3.844260 4.417084 4.634199 31 C 3.668931 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464034 5.221954 6.637960 7.639072 33 H 1.080374 2.860616 3.598063 4.874931 5.922482 34 H 4.401990 2.664063 1.930564 2.481859 3.077029 35 H 4.909914 2.738131 2.163833 1.091722 2.153310 36 H 8.162079 5.770296 5.884783 4.952560 5.661551 37 H 8.608977 6.547628 6.810557 6.305267 7.047597 38 H 10.072758 8.327267 8.545032 8.268996 8.869966 39 H 8.617896 7.278306 6.938156 7.076292 7.229208 40 H 6.860057 5.149804 4.633986 4.619291 4.804798 41 H 4.034796 3.830481 2.733433 3.865117 3.816601 42 H 5.526348 6.123511 5.431217 6.168416 6.054664 43 H 4.999504 5.062630 4.689744 5.088637 5.344962 44 H 2.720262 1.089659 2.184910 2.813078 4.225135 45 H 3.297631 1.089279 2.176735 2.737722 4.183438 46 H 6.079780 4.222639 2.784074 2.169349 1.091280 47 H 6.848222 4.710746 3.511995 2.171218 1.091845 48 H 5.884007 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027142 2.500932 3.716510 1.399115 22 C 5.973057 4.402206 3.771729 2.451989 2.418992 23 C 6.320146 5.196332 4.265705 1.433969 2.792206 24 C 5.542409 4.933600 3.763196 2.452123 2.418946 25 C 4.161041 3.753893 2.487157 3.717370 1.398334 26 C 3.869690 6.254439 5.761900 10.288425 6.767348 27 C 4.877298 7.243254 6.561706 10.530326 7.377806 28 C 6.126836 8.530619 7.910371 11.865952 8.755124 29 C 6.576015 8.989331 8.553928 12.910049 9.549220 30 C 5.870149 8.219086 7.962901 12.722847 9.093087 31 C 4.531457 6.861641 6.611896 11.479233 7.764553 32 H 6.785701 7.984556 7.082741 8.880427 7.163806 33 H 5.739846 7.647282 7.230530 11.274169 8.085524 34 H 2.440570 4.189876 3.175279 7.094585 3.780693 35 H 2.120352 4.267126 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820222 2.742043 2.723898 4.581612 2.158310 38 H 6.858792 5.066151 4.644137 2.672963 3.401452 39 H 6.184498 5.870667 4.631903 2.673274 3.401500 40 H 3.784572 4.022152 2.686849 4.590148 2.148079 41 H 4.899745 7.145532 6.290535 9.775015 6.920293 42 H 7.639172 10.054601 9.629454 13.928006 10.619017 43 H 6.510928 8.775444 8.659521 13.611433 9.864674 44 H 3.387561 5.160633 5.010431 9.858862 6.122934 45 H 2.569587 3.956105 3.547222 8.105901 4.479206 46 H 2.769333 4.791476 4.198181 8.597339 5.102155 47 H 2.685134 4.464773 4.392192 9.447938 5.588128 48 H 3.436935 5.698766 5.407198 10.257734 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031810 9.070815 9.025838 7.925245 6.718602 27 C 8.702333 9.609251 9.365975 8.151942 7.069605 28 C 10.082437 10.990664 10.724883 9.489895 8.430616 29 C 10.839046 11.846229 11.706684 10.527074 9.387264 30 C 10.316591 11.422681 11.445187 10.360517 9.133023 31 C 8.963076 10.091942 10.173929 9.140517 7.882378 32 H 7.931942 8.370488 8.093659 7.335743 6.839987 33 H 9.088225 10.046383 10.107023 9.216806 8.168304 34 H 5.105074 5.995775 5.839288 4.726809 3.539127 35 H 6.797046 8.065453 8.393848 7.543038 6.170834 36 H 2.929247 4.246306 5.260324 5.271269 4.275218 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403526 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082823 41 H 8.263731 9.056403 8.681517 7.414576 6.433139 42 H 11.915760 12.912202 12.744273 11.544233 10.425877 43 H 11.040879 12.199052 12.305128 11.267132 10.007147 44 H 7.076803 8.229024 8.540002 7.772029 6.543535 45 H 5.409909 6.503101 6.798006 6.086328 4.905006 46 H 6.455281 7.444978 7.325290 6.172245 4.940587 47 H 6.782594 7.941468 8.097235 7.135643 5.821592 48 H 7.837333 8.942405 8.944918 7.837981 6.554842 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626341 5.613507 6.430435 7.190297 7.201271 33 H 3.165498 3.688657 4.093312 4.082861 3.605987 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762665 4.037393 4.989143 5.046241 4.094206 36 H 7.308984 8.318907 9.601046 10.029747 9.215681 37 H 8.331505 9.142507 10.508378 11.151072 10.504459 38 H 10.046098 10.630285 12.013448 12.838981 12.368950 39 H 8.149221 8.191964 9.477383 10.607131 10.581954 40 H 5.905027 6.139390 7.478341 8.484675 8.322872 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739909 3.987979 4.920353 4.975473 4.040175 45 H 3.461001 4.488554 5.708032 6.129181 5.423434 46 H 3.319642 3.649072 4.727854 5.433586 5.217393 47 H 4.007877 4.724287 5.633893 5.957081 5.405072 48 H 2.671970 3.194765 3.927386 4.236572 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466862 0.000000 33 H 3.108906 4.161389 0.000000 34 H 4.434594 5.023631 4.981149 0.000000 35 H 2.827905 7.126657 4.780201 3.483847 0.000000 36 H 7.860905 8.795447 8.574440 5.230523 5.211482 37 H 9.129034 8.393000 9.261632 5.632844 6.806445 38 H 11.022785 9.123140 10.880900 7.017971 8.931544 39 H 9.437763 7.382339 9.493502 5.012865 8.081819 40 H 7.130798 6.479475 7.590727 2.756869 5.632949 41 H 3.363415 5.279312 4.251827 3.182748 4.521279 42 H 3.383811 7.968665 4.847210 6.933352 6.052418 43 H 2.132497 7.987058 4.103281 6.554115 4.562707 44 H 2.800015 5.158780 2.677973 3.644755 2.561304 45 H 4.098947 4.602348 3.784052 2.559316 3.028774 46 H 4.242229 7.415059 6.258965 2.653775 3.060115 47 H 4.428845 8.596131 6.840302 3.881955 2.514162 48 H 3.069510 7.887991 5.750309 3.754768 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708607 2.455976 0.000000 39 H 6.282678 4.951702 4.298197 0.000000 40 H 4.744354 4.292300 4.950952 2.470219 0.000000 41 H 8.221480 8.815178 10.099797 7.351971 5.456965 42 H 11.091016 12.233328 13.910144 11.583282 9.503030 43 H 9.723178 11.144933 13.113450 11.541400 9.239373 44 H 6.056285 7.087333 9.032848 8.286926 6.107892 45 H 4.864563 5.513093 7.318915 6.656224 4.598850 46 H 5.799035 6.885483 8.468955 6.399500 4.061805 47 H 5.351745 6.963033 8.869597 7.555317 5.164332 48 H 6.691934 8.110870 9.929634 8.105621 5.719841 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974579 4.513874 0.000000 45 H 4.571387 7.186941 6.069496 1.770132 0.000000 46 H 3.490855 6.387306 6.050756 4.763304 4.411549 47 H 4.893555 6.870194 5.983268 4.909142 4.829102 48 H 3.557951 5.131636 4.544973 4.417830 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518889974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000010 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2279 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 0.000000760 0.000000342 2 9 0.000000451 0.000001122 0.000000610 3 9 -0.000000168 0.000000328 -0.000000205 4 8 0.000000015 -0.000000160 -0.000000119 5 7 0.000000665 0.000000170 0.000000242 6 7 0.000000816 -0.000000551 0.000000456 7 7 0.000001018 -0.000000232 0.000000633 8 7 -0.000000448 0.000000287 -0.000000166 9 7 -0.000000484 -0.000002079 -0.000001140 10 6 0.000001014 -0.000001094 0.000000014 11 6 0.000000741 -0.000000420 0.000000552 12 6 0.000000540 -0.000000056 0.000000296 13 6 -0.000000247 0.000000503 0.000000101 14 6 -0.000000157 0.000000734 0.000000118 15 6 -0.000000661 0.000000879 -0.000000016 16 6 0.000000525 0.000000165 0.000000228 17 6 -0.000000088 0.000000193 -0.000000063 18 6 -0.000000093 -0.000000052 -0.000000135 19 6 -0.000000440 -0.000001782 -0.000000967 20 6 -0.000000258 -0.000000496 -0.000000362 21 6 -0.000000107 -0.000000696 -0.000000395 22 6 -0.000000098 -0.000001158 -0.000000556 23 6 -0.000000385 -0.000001312 -0.000000739 24 6 -0.000000487 -0.000001129 -0.000000722 25 6 -0.000000442 -0.000000728 -0.000000552 26 6 0.000000026 0.000000548 0.000000278 27 6 -0.000000023 0.000000348 -0.000000064 28 6 -0.000000543 0.000000676 0.000000398 29 6 0.000000060 0.000000938 0.000000260 30 6 0.000000233 0.000001123 0.000000487 31 6 0.000000022 0.000000984 0.000000577 32 1 0.000001016 -0.000001133 0.000000167 33 1 0.000000941 0.000000265 0.000000717 34 1 -0.000000181 -0.000000199 -0.000000117 35 1 -0.000000031 0.000000978 0.000000378 36 1 -0.000000056 0.000000246 0.000000084 37 1 0.000000046 -0.000000544 -0.000000139 38 1 -0.000000077 -0.000001253 -0.000000513 39 1 -0.000000636 -0.000001319 -0.000000937 40 1 -0.000000508 -0.000000591 -0.000000569 41 1 -0.000000307 0.000000080 -0.000000186 42 1 -0.000000081 0.000001102 0.000000423 43 1 0.000000266 0.000001435 0.000000747 44 1 0.000000627 0.000000480 0.000000522 45 1 0.000000484 0.000000074 0.000000381 46 1 -0.000000750 0.000000538 -0.000000259 47 1 -0.000000768 0.000001031 -0.000000069 48 1 -0.000000647 0.000000997 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000083 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 58 DE= 2.27D-11 DEPred=-1.48D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00251 0.00308 0.00378 0.00762 Eigenvalues --- 0.00882 0.01019 0.01448 0.01503 0.01646 Eigenvalues --- 0.01820 0.01902 0.02037 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02266 0.02270 Eigenvalues --- 0.02286 0.02297 0.02301 0.02332 0.02372 Eigenvalues --- 0.02504 0.02519 0.02556 0.03207 0.04390 Eigenvalues --- 0.04641 0.04957 0.05179 0.05433 0.05523 Eigenvalues --- 0.05611 0.05998 0.06737 0.06747 0.07266 Eigenvalues --- 0.07433 0.08407 0.08551 0.09525 0.12642 Eigenvalues --- 0.15217 0.15814 0.15850 0.15992 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16020 0.16130 0.16262 0.17261 0.17408 Eigenvalues --- 0.18700 0.19422 0.21231 0.22032 0.22295 Eigenvalues --- 0.22864 0.23053 0.23335 0.23363 0.23706 Eigenvalues --- 0.24179 0.24526 0.24817 0.24980 0.24994 Eigenvalues --- 0.25091 0.25628 0.25808 0.26038 0.27237 Eigenvalues --- 0.27616 0.29484 0.29653 0.30154 0.30431 Eigenvalues --- 0.31933 0.33073 0.34011 0.34548 0.34666 Eigenvalues --- 0.34716 0.34865 0.34960 0.35080 0.35493 Eigenvalues --- 0.35536 0.35570 0.35593 0.35613 0.35687 Eigenvalues --- 0.35813 0.35938 0.36038 0.36267 0.36416 Eigenvalues --- 0.38887 0.40549 0.40793 0.42479 0.42774 Eigenvalues --- 0.43366 0.43699 0.46092 0.46256 0.46907 Eigenvalues --- 0.47037 0.47284 0.47414 0.47560 0.47740 Eigenvalues --- 0.48440 0.48650 0.49827 0.51623 0.52200 Eigenvalues --- 0.52785 0.53282 0.54003 0.56266 0.60089 Eigenvalues --- 0.65248 0.67014 1.30779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.67355052D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34827 0.65173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61626 0.00000 -0.00000 0.00000 0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96043 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 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 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.064054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978070 7.926466 6.673689 2 9 0 -1.989201 10.819234 2.821671 3 9 0 2.367833 9.375976 -0.054671 4 8 0 1.084461 8.418397 4.470093 5 7 0 1.125809 11.197569 5.089228 6 7 0 2.143315 10.918568 5.935451 7 7 0 2.702006 12.623221 4.566725 8 7 0 -0.492366 7.381511 6.489986 9 7 0 3.769343 4.254641 11.990027 10 6 0 3.060277 11.796739 5.583470 11 6 0 1.480093 12.213169 4.284118 12 6 0 -0.101832 10.427966 5.115944 13 6 0 -0.055078 9.191361 4.179760 14 6 0 -1.351206 8.339292 4.373914 15 6 0 -1.368996 7.117966 3.444002 16 6 0 -1.478377 7.879595 5.803379 17 6 0 -2.193853 7.228685 8.034188 18 6 0 -0.874546 7.012723 7.765498 19 6 0 2.985406 4.722446 11.278559 20 6 0 0.121009 6.429783 8.682257 21 6 0 -0.114449 6.371351 10.060178 22 6 0 0.818240 5.810028 10.914139 23 6 0 2.013890 5.301794 10.397208 24 6 0 2.264388 5.361780 9.023722 25 6 0 1.322446 5.922281 8.177946 26 6 0 0.069885 9.649343 2.730045 27 6 0 1.179062 9.294869 1.966317 28 6 0 1.283554 9.734267 0.658473 29 6 0 0.320786 10.524750 0.057933 30 6 0 -0.791023 10.885626 0.808383 31 6 0 -0.892839 10.445716 2.114710 32 1 0 4.018855 11.848143 6.080640 33 1 0 0.824971 12.618471 3.526653 34 1 0 0.912618 7.973332 5.323022 35 1 0 -2.207695 8.974824 4.140712 36 1 0 -2.744116 7.002903 8.934804 37 1 0 -1.027518 6.782151 10.475305 38 1 0 0.628918 5.770839 11.980392 39 1 0 3.191636 4.967551 8.624545 40 1 0 1.511185 5.963422 7.112493 41 1 0 1.954054 8.677411 2.399057 42 1 0 0.441172 10.847245 -0.969017 43 1 0 -1.579473 11.502585 0.394504 44 1 0 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6.332793 9.531499 4.986535 5.953570 18 C 2.540037 6.338250 8.789370 4.083298 5.355070 19 C 8.187406 11.551472 12.266981 7.976770 9.148395 20 C 3.984808 7.620153 9.490109 4.756590 6.054028 21 C 4.699682 8.700250 10.839726 6.072630 7.038534 22 C 6.072289 9.922797 11.637526 6.957024 7.940389 23 C 6.758192 10.190959 11.223458 6.760751 7.982700 24 C 6.291552 9.292054 9.926816 5.609873 7.129729 25 C 4.977348 7.977271 8.988705 4.476093 6.116168 26 C 5.273582 2.369995 3.620765 2.360585 3.012927 27 C 6.427568 3.618454 2.346091 2.654439 3.657278 28 C 7.590283 4.070320 1.346332 4.037276 4.668804 29 C 7.835927 3.614001 2.350057 4.948442 5.139521 30 C 6.923989 2.343793 3.605867 4.797164 4.700765 31 C 5.610624 1.356952 4.059869 3.683418 3.672599 32 H 8.042898 6.912038 6.817589 4.792462 3.126637 33 H 6.810423 3.413768 5.071496 4.312543 2.133332 34 H 4.118732 4.772470 5.744966 0.977292 3.239725 35 H 2.847544 2.278038 6.220740 3.355054 4.117345 36 H 2.453639 7.246011 10.610097 6.049402 6.881860 37 H 4.423392 8.706377 11.363834 6.572696 7.289894 38 H 6.768913 10.780678 12.683200 7.976319 8.785467 39 H 7.115216 9.734301 9.769424 5.797241 7.455148 40 H 4.919299 7.364969 7.984209 3.631979 5.624803 41 H 6.569798 4.507247 2.584567 2.261077 3.778122 42 H 8.867531 4.502978 2.590885 5.991413 6.106864 43 H 7.360221 2.554600 4.506157 5.763608 5.426971 44 H 4.183776 2.295736 6.144383 3.359278 2.073745 45 H 3.538267 3.824620 6.766956 2.722057 2.044133 46 H 4.193682 4.642430 5.468630 2.623060 5.181055 47 H 3.433614 4.388197 6.570003 3.939740 5.961104 48 H 4.592897 3.472055 4.882129 3.366869 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445795 6.432610 0.000000 9 N 9.149305 11.237338 7.628233 0.000000 10 C 1.317533 1.358382 5.739101 9.921189 0.000000 11 C 2.200627 1.319500 5.665807 11.311935 2.087752 12 C 2.439871 3.603095 3.364728 10.017433 3.477219 13 C 3.301307 4.419153 2.967141 9.999884 4.296955 14 C 4.615489 5.900657 2.476431 10.045376 5.733947 15 C 5.743538 6.938400 3.180560 10.374763 6.788718 16 C 4.729636 6.442585 1.300667 8.885577 5.999313 17 C 6.068852 8.068070 2.302819 7.749407 7.380991 18 C 5.264236 7.382517 1.381664 6.857067 6.567410 19 C 8.224953 10.370694 6.488140 1.157405 9.082140 20 C 5.637717 7.871329 2.467400 5.383580 6.859008 21 C 6.541257 8.786144 3.729546 4.825829 7.717164 22 C 7.255366 9.500413 4.874461 3.505107 8.323669 23 C 7.174411 9.384633 5.086544 2.591374 8.151767 24 C 6.358456 8.531405 4.254271 3.505655 7.340127 25 C 5.537643 7.736065 2.876127 4.827037 6.652865 26 C 4.023019 4.375547 4.426776 11.337375 4.657874 27 C 4.395476 4.489923 5.188275 11.514696 4.783525 28 C 5.476153 5.062854 6.534209 12.830026 5.627266 29 C 6.166192 5.513891 7.205031 13.913364 6.297167 30 C 5.907475 5.417160 6.681963 13.776650 6.201943 31 C 4.903049 4.865883 5.356564 12.553376 5.429980 32 H 2.098294 2.150995 6.361562 9.625195 1.081061 33 H 3.229553 2.145934 6.159746 12.257719 3.146797 34 H 3.250246 5.039381 1.919906 8.150982 4.393030 35 H 5.092201 6.131676 3.316638 10.936949 6.147868 36 H 6.943741 8.962608 3.345273 7.701460 8.240345 37 H 6.911903 9.107073 4.065512 5.629615 8.110870 38 H 8.082933 10.306080 5.830617 3.487294 9.118310 39 H 6.613985 8.678417 4.894427 3.488331 7.476844 40 H 5.132103 7.228549 2.532333 5.639996 6.226169 41 H 4.191025 4.563730 4.939639 10.716477 4.592866 42 H 7.111544 6.237780 8.277652 14.915628 7.120135 43 H 6.700919 6.082295 7.437738 14.683279 6.967005 44 H 3.266061 3.955205 4.073765 10.944577 4.121088 45 H 2.527290 4.182735 2.756298 9.189105 3.751289 46 H 5.641326 6.969579 3.005508 9.657256 6.671869 47 H 6.641896 7.926179 3.474313 10.554188 7.748349 48 H 6.090528 6.952422 4.187076 11.338834 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391012 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897813 3.918826 2.562556 1.535152 0.000000 16 C 5.462652 2.976851 2.526391 1.506938 2.481674 17 C 7.239198 4.809169 4.825254 3.916773 4.665026 18 C 6.686476 4.391026 4.274986 3.672850 4.350964 19 C 10.358528 8.947728 8.922370 8.919748 9.277911 20 C 7.391771 5.362249 5.284865 4.937150 5.489356 21 C 8.368528 6.395446 6.521909 6.142959 6.775331 22 C 9.240965 7.469334 7.586037 7.340177 7.892886 23 C 9.242398 7.658046 7.620106 7.538589 7.942889 24 C 8.367825 6.821728 6.596179 6.599909 6.886141 25 C 7.400137 5.630775 5.345087 5.240326 5.575281 26 C 3.313161 2.515603 1.525463 2.537329 2.997996 27 C 3.738890 3.583957 2.536365 3.621037 3.662658 28 C 4.396463 4.719063 3.806066 4.763656 4.651905 29 C 4.696317 5.076558 4.348408 5.118543 5.091857 30 C 4.359022 4.386288 3.844260 4.417085 4.634199 31 C 3.668927 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464034 5.221950 6.637959 7.639069 33 H 1.080374 2.860615 3.598070 4.874933 5.922489 34 H 4.401996 2.664061 1.930564 2.481860 3.077033 35 H 4.909910 2.738130 2.163833 1.091722 2.153310 36 H 8.162089 5.770304 5.884787 4.952560 5.661546 37 H 8.608999 6.547642 6.810567 6.305270 7.047596 38 H 10.072772 8.327273 8.545038 8.268999 8.869970 39 H 8.617869 7.278279 6.938144 7.076292 7.229224 40 H 6.860030 5.149775 4.633971 4.619291 4.804815 41 H 4.034809 3.830481 2.733434 3.865117 3.816601 42 H 5.526349 6.123511 5.431217 6.168416 6.054664 43 H 4.999497 5.062629 4.689744 5.088638 5.344962 44 H 2.720258 1.089659 2.184909 2.813075 4.225132 45 H 3.297630 1.089279 2.176735 2.737722 4.183439 46 H 6.079787 4.222639 2.784075 2.169349 1.091280 47 H 6.848224 4.710745 3.511995 2.171218 1.091845 48 H 5.884010 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027140 2.500932 3.716510 1.399115 22 C 5.973058 4.402205 3.771729 2.451989 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753894 2.487157 3.717370 1.398334 26 C 3.869691 6.254441 5.761901 10.288424 6.767348 27 C 4.877298 7.243255 6.561707 10.530327 7.377808 28 C 6.126836 8.530620 7.910372 11.865954 8.755125 29 C 6.576016 8.989333 8.553929 12.910050 9.549221 30 C 5.870150 8.219089 7.962902 12.722846 9.093087 31 C 4.531458 6.861644 6.611897 11.479231 7.764553 32 H 6.785706 7.984578 7.082753 8.880424 7.163814 33 H 5.739846 7.647285 7.230530 11.274162 8.085522 34 H 2.440571 4.189879 3.175282 7.094585 3.780694 35 H 2.120352 4.267125 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742040 2.723898 4.581612 2.158310 38 H 6.858792 5.066150 4.644137 2.672964 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022154 2.686850 4.590148 2.148079 41 H 4.899745 7.145534 6.290537 9.775019 6.920295 42 H 7.639172 10.054602 9.629455 13.928008 10.619018 43 H 6.510929 8.775446 8.659522 13.611431 9.864674 44 H 3.387559 5.160636 5.010426 9.858848 6.122926 45 H 2.569588 3.956114 3.547221 8.105887 4.479199 46 H 2.769332 4.791472 4.198185 8.597354 5.102163 47 H 2.685133 4.464765 4.392194 9.447952 5.588134 48 H 3.436935 5.698762 5.407201 10.257746 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031815 9.070820 9.025837 7.925239 6.718596 27 C 8.702340 9.609258 9.365977 8.151938 7.069601 28 C 10.082443 10.990670 10.724885 9.489892 8.430612 29 C 10.839052 11.846234 11.706685 10.527071 9.387261 30 C 10.316595 11.422685 11.445186 10.360512 9.133018 31 C 8.963080 10.091945 10.173927 9.140511 7.882372 32 H 7.931971 8.370512 8.093659 7.335720 6.839967 33 H 9.088232 10.046387 10.107018 9.216792 8.168290 34 H 5.105081 5.995780 5.839288 4.726803 3.539119 35 H 6.797045 8.065452 8.393847 7.543036 6.170833 36 H 2.929245 4.246304 5.260325 5.271271 4.275220 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263739 9.056411 8.681520 7.414573 6.433135 42 H 11.915765 12.912208 12.744274 11.544231 10.425874 43 H 11.040883 12.199055 12.305127 11.267127 10.007142 44 H 7.076803 8.229021 8.539990 7.772009 6.543516 45 H 5.409912 6.503100 6.797993 6.086305 4.904983 46 H 6.455286 7.444986 7.325304 6.172263 4.940603 47 H 6.782594 7.941473 8.097247 7.135662 5.821609 48 H 7.837336 8.942411 8.944928 7.837994 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626329 5.613491 6.430415 7.190277 7.201254 33 H 3.165511 3.688679 4.093334 4.082876 3.605992 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094208 36 H 7.308986 8.318909 9.601048 10.029749 9.215684 37 H 8.331515 9.142518 10.508388 11.151081 10.504467 38 H 10.046105 10.630294 12.013456 12.838989 12.368955 39 H 8.149211 8.191956 9.477376 10.607124 10.581946 40 H 5.905016 6.139379 7.478332 8.484667 8.322863 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987981 4.920355 4.975475 4.040176 45 H 3.461001 4.488553 5.708031 6.129182 5.423435 46 H 3.319642 3.649071 4.727853 5.433585 5.217393 47 H 4.007877 4.724288 5.633894 5.957082 5.405072 48 H 2.671971 3.194766 3.927387 4.236573 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466849 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434594 5.023629 4.981158 0.000000 35 H 2.827906 7.126654 4.780197 3.483848 0.000000 36 H 7.860908 8.795475 8.574443 5.230527 5.211481 37 H 9.129042 8.393046 9.261647 5.632856 6.806446 38 H 11.022790 9.123177 10.880910 7.017979 8.931544 39 H 9.437754 7.382295 9.493481 5.012853 8.081817 40 H 7.130787 6.479434 7.590705 2.756851 5.632947 41 H 3.363415 5.279299 4.251853 3.182748 4.521280 42 H 3.383811 7.968643 4.847224 6.933353 6.052419 43 H 2.132497 7.987041 4.103279 6.554115 4.562708 44 H 2.800015 5.158781 2.677966 3.644752 2.561300 45 H 4.098948 4.602352 3.784048 2.559313 3.028774 46 H 4.242229 7.415057 6.258976 2.653780 3.060115 47 H 4.428846 8.596129 6.840306 3.881958 2.514162 48 H 3.069511 7.887985 5.750317 3.754772 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708604 2.455976 0.000000 39 H 6.282680 4.951702 4.298197 0.000000 40 H 4.744357 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815190 10.099808 7.351964 5.456954 42 H 11.091018 12.233337 13.910151 11.583276 9.503023 43 H 9.723181 11.144940 13.113454 11.541392 9.239365 44 H 6.056290 7.087342 9.032850 8.286900 6.107865 45 H 4.864574 5.513108 7.318919 6.656193 4.598817 46 H 5.799030 6.885484 8.468961 6.399521 4.061827 47 H 5.351736 6.963027 8.869598 7.555340 5.164357 48 H 6.691929 8.110870 9.929638 8.105638 5.719857 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974581 4.513875 0.000000 45 H 4.571386 7.186942 6.069496 1.770132 0.000000 46 H 3.490854 6.387305 6.050756 4.763302 4.411550 47 H 4.893556 6.870195 5.983269 4.909138 4.829102 48 H 3.557952 5.131636 4.544973 4.417828 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518746690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2045 1045. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000042 0.000000729 0.000000276 2 9 0.000000354 0.000001116 0.000000657 3 9 -0.000000325 0.000000391 -0.000000097 4 8 -0.000000119 -0.000000062 -0.000000097 5 7 0.000000682 -0.000000164 0.000000405 6 7 0.000000728 -0.000000559 0.000000254 7 7 0.000001111 -0.000000505 0.000000466 8 7 -0.000000234 0.000000093 -0.000000203 9 7 -0.000000389 -0.000002166 -0.000001050 10 6 0.000000920 -0.000000767 0.000000260 11 6 0.000000850 -0.000000166 0.000000511 12 6 0.000000516 0.000000183 0.000000362 13 6 0.000000011 0.000000324 0.000000164 14 6 -0.000000161 0.000000688 0.000000158 15 6 -0.000000644 0.000000824 -0.000000063 16 6 -0.000000075 0.000000413 0.000000066 17 6 -0.000000077 0.000000258 0.000000023 18 6 -0.000000231 -0.000000086 -0.000000009 19 6 -0.000000700 -0.000001596 -0.000001210 20 6 -0.000000229 -0.000000498 -0.000000378 21 6 -0.000000075 -0.000000680 -0.000000267 22 6 -0.000000017 -0.000001143 -0.000000568 23 6 -0.000000294 -0.000001378 -0.000000677 24 6 -0.000000516 -0.000001193 -0.000000627 25 6 -0.000000377 -0.000000797 -0.000000559 26 6 0.000000019 0.000000568 0.000000217 27 6 -0.000000166 0.000000380 0.000000064 28 6 -0.000000237 0.000000596 0.000000138 29 6 -0.000000024 0.000000957 0.000000332 30 6 0.000000139 0.000001128 0.000000555 31 6 0.000000189 0.000000916 0.000000459 32 1 0.000000993 -0.000001132 0.000000190 33 1 0.000000939 0.000000208 0.000000654 34 1 -0.000000160 -0.000000131 -0.000000168 35 1 -0.000000012 0.000000941 0.000000371 36 1 -0.000000039 0.000000253 0.000000079 37 1 0.000000059 -0.000000475 -0.000000152 38 1 -0.000000060 -0.000001201 -0.000000541 39 1 -0.000000677 -0.000001363 -0.000000952 40 1 -0.000000537 -0.000000635 -0.000000596 41 1 -0.000000294 0.000000093 -0.000000154 42 1 -0.000000058 0.000001100 0.000000396 43 1 0.000000270 0.000001420 0.000000733 44 1 0.000000647 0.000000457 0.000000582 45 1 0.000000500 0.000000050 0.000000337 46 1 -0.000000760 0.000000555 -0.000000263 47 1 -0.000000753 0.000001049 -0.000000071 48 1 -0.000000642 0.000001008 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002166 RMS 0.000000618 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 0.000000041 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= -5.00D-12 DEPred=-3.06D-11 R= 1.63D-01 Trust test= 1.63D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00297 0.00369 0.00396 0.00693 Eigenvalues --- 0.00881 0.01008 0.01459 0.01494 0.01639 Eigenvalues --- 0.01820 0.01903 0.02044 0.02117 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02222 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02265 0.02267 Eigenvalues --- 0.02282 0.02297 0.02302 0.02330 0.02378 Eigenvalues --- 0.02501 0.02521 0.02561 0.03204 0.04395 Eigenvalues --- 0.04632 0.04913 0.05156 0.05435 0.05519 Eigenvalues --- 0.05615 0.06002 0.06622 0.06741 0.07101 Eigenvalues --- 0.07522 0.08373 0.08559 0.09532 0.12679 Eigenvalues --- 0.15069 0.15809 0.15847 0.15990 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16023 0.16135 0.16262 0.17237 0.17265 Eigenvalues --- 0.18704 0.19405 0.21221 0.22031 0.22249 Eigenvalues --- 0.22984 0.23201 0.23329 0.23430 0.23734 Eigenvalues --- 0.24178 0.24566 0.24829 0.24978 0.24992 Eigenvalues --- 0.25082 0.25615 0.25790 0.26067 0.27092 Eigenvalues --- 0.27510 0.29411 0.29608 0.30160 0.30478 Eigenvalues --- 0.31842 0.33074 0.34001 0.34542 0.34660 Eigenvalues --- 0.34713 0.34856 0.34951 0.35083 0.35495 Eigenvalues --- 0.35535 0.35572 0.35593 0.35613 0.35686 Eigenvalues --- 0.35811 0.35938 0.36033 0.36263 0.36411 Eigenvalues --- 0.38830 0.40516 0.40870 0.42524 0.42778 Eigenvalues --- 0.43340 0.43651 0.46104 0.46277 0.46909 Eigenvalues --- 0.47030 0.47281 0.47472 0.47569 0.47710 Eigenvalues --- 0.48389 0.48641 0.49899 0.51674 0.52188 Eigenvalues --- 0.52789 0.53330 0.54009 0.56260 0.60091 Eigenvalues --- 0.65142 0.66977 1.30700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.86515823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26456918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 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0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.979431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978065 7.926481 6.673695 2 9 0 -1.989208 10.819224 2.821663 3 9 0 2.367841 9.375982 -0.054665 4 8 0 1.084462 8.418407 4.470098 5 7 0 1.125800 11.197576 5.089230 6 7 0 2.143296 10.918585 5.935469 7 7 0 2.702002 12.623224 4.566731 8 7 0 -0.492366 7.381508 6.489984 9 7 0 3.769341 4.254620 11.990016 10 6 0 3.060261 11.796753 5.583490 11 6 0 1.480092 12.213168 4.284114 12 6 0 -0.101841 10.427972 5.115941 13 6 0 -0.055079 9.191365 4.179760 14 6 0 -1.351204 8.339289 4.373913 15 6 0 -1.368986 7.117961 3.444004 16 6 0 -1.478376 7.879596 5.803379 17 6 0 -2.193848 7.228701 8.034194 18 6 0 -0.874543 7.012728 7.765499 19 6 0 2.985405 4.722429 11.278549 20 6 0 0.121011 6.429783 8.682255 21 6 0 -0.114434 6.371372 10.060179 22 6 0 0.818253 5.810043 10.914138 23 6 0 2.013890 5.301783 10.397202 24 6 0 2.264375 5.361748 9.023712 25 6 0 1.322435 5.922255 8.177939 26 6 0 0.069884 9.649343 2.730044 27 6 0 1.179066 9.294874 1.966320 28 6 0 1.283558 9.734269 0.658475 29 6 0 0.320788 10.524746 0.057931 30 6 0 -0.791025 10.885618 0.808377 31 6 0 -0.892842 10.445711 2.114705 32 1 0 4.018832 11.848164 6.080672 33 1 0 0.824980 12.618459 3.526635 34 1 0 0.912618 7.973339 5.323025 35 1 0 -2.207695 8.974817 4.140707 36 1 0 -2.744108 7.002925 8.934812 37 1 0 -1.027492 6.782193 10.475311 38 1 0 0.628942 5.770871 11.980393 39 1 0 3.191614 4.967499 8.624531 40 1 0 1.511164 5.963381 7.112483 41 1 0 1.954060 8.677421 2.399064 42 1 0 0.441175 10.847239 -0.969019 43 1 0 -1.579477 11.502571 0.394496 44 1 0 -0.929787 11.081048 4.841436 45 1 0 -0.239994 10.104715 6.146935 46 1 0 -0.486881 6.499186 3.616919 47 1 0 -2.259988 6.514154 3.627466 48 1 0 -1.377269 7.427912 2.397754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917718 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647790 4.234231 4.799739 0.000000 5 N 5.481997 3.871471 5.596475 2.847597 0.000000 6 N 5.977123 5.175254 6.189648 3.085341 1.352499 7 N 7.665627 5.320444 5.658051 4.506246 2.188582 8 N 2.551362 5.245475 7.415602 2.764324 4.375265 9 N 9.342019 12.661501 13.163088 9.005269 10.139713 10 C 7.254580 5.837841 6.174817 4.068986 2.084573 11 C 6.630305 4.014709 5.259536 3.819859 1.343564 12 C 4.117853 2.996489 5.825906 2.421317 1.449174 13 C 4.045181 2.869706 4.882108 1.407236 2.499298 14 C 2.847118 2.994429 5.875231 2.438848 3.849289 15 C 3.697803 3.804120 5.594928 2.960310 5.057072 16 C 1.734565 4.218174 7.165838 2.938723 4.277935 17 C 1.718387 6.332789 9.531499 4.986532 5.953557 18 C 2.540037 6.338249 8.789368 4.083295 5.355066 19 C 8.187406 11.551477 12.266976 7.976769 9.148405 20 C 3.984808 7.620155 9.490106 4.756588 6.054030 21 C 4.699683 8.700246 10.839716 6.072620 7.038520 22 C 6.072289 9.922796 11.637516 6.957016 7.940380 23 C 6.758192 10.190963 11.223453 6.760750 7.982708 24 C 6.291551 9.292063 9.926818 5.609881 7.129753 25 C 4.977346 7.977279 8.988708 4.476102 6.116191 26 C 5.273578 2.369995 3.620764 2.360585 3.012929 27 C 6.427567 3.618454 2.346091 2.654440 3.657278 28 C 7.590283 4.070320 1.346331 4.037276 4.668805 29 C 7.835926 3.614001 2.350056 4.948442 5.139525 30 C 6.923986 2.343793 3.605867 4.797164 4.700770 31 C 5.610620 1.356952 4.059869 3.683418 3.672604 32 H 8.042875 6.912048 6.817611 4.792464 3.126637 33 H 6.810417 3.413779 5.071468 4.312527 2.133332 34 H 4.118728 4.772470 5.744966 0.977292 3.239724 35 H 2.847544 2.278036 6.220740 3.355054 4.117346 36 H 2.453639 7.246007 10.610096 6.049398 6.881845 37 H 4.423394 8.706368 11.363821 6.572680 7.289865 38 H 6.768914 10.780674 12.683187 7.976307 8.785449 39 H 7.115214 9.734314 9.769431 5.797255 7.455185 40 H 4.919296 7.364982 7.984219 3.632001 5.624842 41 H 6.569797 4.507247 2.584567 2.261078 3.778120 42 H 8.867530 4.502978 2.590885 5.991413 6.106868 43 H 7.360218 2.554600 4.506157 5.763608 5.426977 44 H 4.183766 2.295737 6.144380 3.359278 2.073746 45 H 3.538249 3.824618 6.766956 2.722058 2.044132 46 H 4.193692 4.642429 5.468631 2.623060 5.181053 47 H 3.433629 4.388196 6.570004 3.939740 5.961103 48 H 4.592906 3.472054 4.882129 3.366869 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432610 0.000000 9 N 9.149316 11.237344 7.628232 0.000000 10 C 1.317533 1.358382 5.739101 9.921197 0.000000 11 C 2.200627 1.319500 5.665809 11.311944 2.087753 12 C 2.439870 3.603095 3.364736 10.017446 3.477219 13 C 3.301311 4.419151 2.967143 9.999886 4.296958 14 C 4.615490 5.900657 2.476430 10.045373 5.733947 15 C 5.743540 6.938398 3.180553 10.374750 6.788720 16 C 4.729630 6.442581 1.300667 8.885576 5.999308 17 C 6.068831 8.068056 2.302819 7.749407 7.380970 18 C 5.264226 7.382510 1.381664 6.857067 6.567400 19 C 8.224962 10.370698 6.488139 1.157405 9.082146 20 C 5.637713 7.871325 2.467400 5.383579 6.859002 21 C 6.541233 8.786122 3.729544 4.825828 7.717137 22 C 7.255348 9.500395 4.874460 3.505107 8.323647 23 C 7.174417 9.384635 5.086543 2.591374 8.151770 24 C 6.358485 8.531426 4.254272 3.505654 7.340154 25 C 5.537670 7.736085 2.876128 4.827037 6.652889 26 C 4.023028 4.375549 4.426777 11.337376 4.657883 27 C 4.395489 4.489921 5.188275 11.514694 4.783536 28 C 5.476168 5.062855 6.534209 12.830023 5.627280 29 C 6.166205 5.513897 7.205031 13.913362 6.297183 30 C 5.907486 5.417170 6.681964 13.776651 6.201957 31 C 4.903058 4.865891 5.356565 12.553379 5.429992 32 H 2.098294 2.150995 6.361561 9.625201 1.081061 33 H 3.229553 2.145934 6.159748 12.257728 3.146797 34 H 3.250250 5.039375 1.919906 8.150982 4.393030 35 H 5.092202 6.131679 3.316639 10.936950 6.147870 36 H 6.943715 8.962589 3.345273 7.701459 8.240319 37 H 6.911859 9.107035 4.065509 5.629615 8.110823 38 H 8.082904 10.306052 5.830615 3.487293 9.118275 39 H 6.614034 8.678455 4.894429 3.488331 7.476891 40 H 5.132153 7.228586 2.532335 5.639996 6.226215 41 H 4.191037 4.563722 4.939638 10.716472 4.592874 42 H 7.111558 6.237787 8.277652 14.915626 7.120152 43 H 6.700930 6.082308 7.437739 14.683281 6.967021 44 H 3.266059 3.955207 4.073775 10.944593 4.121088 45 H 2.527286 4.182735 2.756307 9.189123 3.751286 46 H 5.641328 6.969573 3.005500 9.657238 6.671869 47 H 6.641896 7.926177 3.474306 10.554172 7.748350 48 H 6.090533 6.952422 4.187070 11.338821 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391008 1.551714 0.000000 14 C 4.799087 2.544427 1.563224 0.000000 15 C 5.897810 3.918826 2.562556 1.535152 0.000000 16 C 5.462650 2.976850 2.526390 1.506938 2.481674 17 C 7.239188 4.809161 4.825251 3.916773 4.665030 18 C 6.686473 4.391027 4.274985 3.672849 4.350961 19 C 10.358535 8.947740 8.922373 8.919745 9.277898 20 C 7.391772 5.362255 5.284865 4.937149 5.489349 21 C 8.368514 6.395440 6.521902 6.142957 6.775328 22 C 9.240955 7.469332 7.586032 7.340175 7.892881 23 C 9.242403 7.658057 7.620108 7.538587 7.942878 24 C 8.367846 6.821750 6.596188 6.599909 6.886127 25 C 7.400156 5.630797 5.345096 5.240326 5.575267 26 C 3.313158 2.515603 1.525463 2.537329 2.997996 27 C 3.738881 3.583957 2.536365 3.621038 3.662658 28 C 4.396455 4.719063 3.806066 4.763656 4.651906 29 C 4.696315 5.076558 4.348408 5.118543 5.091857 30 C 4.359026 4.386288 3.844260 4.417084 4.634199 31 C 3.668932 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464034 5.221954 6.637960 7.639072 33 H 1.080374 2.860616 3.598062 4.874931 5.922482 34 H 4.401990 2.664064 1.930564 2.481859 3.077029 35 H 4.909914 2.738131 2.163833 1.091722 2.153310 36 H 8.162077 5.770295 5.884783 4.952560 5.661552 37 H 8.608971 6.547624 6.810554 6.305267 7.047598 38 H 10.072753 8.327265 8.545030 8.268995 8.869967 39 H 8.617902 7.278311 6.938158 7.076292 7.229206 40 H 6.860064 5.149810 4.633990 4.619292 4.804795 41 H 4.034795 3.830480 2.733433 3.865118 3.816601 42 H 5.526347 6.123511 5.431217 6.168416 6.054665 43 H 4.999505 5.062630 4.689744 5.088637 5.344962 44 H 2.720262 1.089659 2.184910 2.813078 4.225135 45 H 3.297631 1.089279 2.176735 2.737721 4.183438 46 H 6.079780 4.222639 2.784074 2.169349 1.091280 47 H 6.848222 4.710745 3.511995 2.171218 1.091845 48 H 5.884007 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737605 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027142 2.500932 3.716509 1.399115 22 C 5.973057 4.402206 3.771729 2.451988 2.418992 23 C 6.320146 5.196332 4.265704 1.433969 2.792206 24 C 5.542409 4.933600 3.763196 2.452122 2.418946 25 C 4.161041 3.753893 2.487157 3.717369 1.398334 26 C 3.869690 6.254439 5.761900 10.288425 6.767348 27 C 4.877298 7.243253 6.561705 10.530325 7.377806 28 C 6.126836 8.530618 7.910371 11.865951 8.755123 29 C 6.576015 8.989331 8.553928 12.910048 9.549220 30 C 5.870150 8.219086 7.962901 12.722846 9.093087 31 C 4.531458 6.861641 6.611897 11.479233 7.764553 32 H 6.785699 7.984553 7.082740 8.880428 7.163804 33 H 5.739846 7.647281 7.230530 11.274170 8.085524 34 H 2.440570 4.189875 3.175279 7.094585 3.780692 35 H 2.120352 4.267125 4.331998 9.797953 5.703134 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820222 2.742044 2.723898 4.581611 2.158310 38 H 6.858791 5.066152 4.644137 2.672963 3.401452 39 H 6.184498 5.870666 4.631903 2.673274 3.401500 40 H 3.784572 4.022151 2.686849 4.590148 2.148079 41 H 4.899745 7.145532 6.290534 9.775014 6.920292 42 H 7.639172 10.054601 9.629454 13.928005 10.619017 43 H 6.510928 8.775444 8.659522 13.611433 9.864674 44 H 3.387562 5.160633 5.010431 9.858864 6.122935 45 H 2.569586 3.956103 3.547222 8.105903 4.479207 46 H 2.769333 4.791477 4.198181 8.597338 5.102154 47 H 2.685134 4.464773 4.392192 9.447936 5.588127 48 H 3.436935 5.698767 5.407198 10.257733 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031809 9.070814 9.025837 7.925246 6.718603 27 C 8.702332 9.609250 9.365975 8.151943 7.069606 28 C 10.082435 10.990663 10.724882 9.489896 8.430617 29 C 10.839045 11.846228 11.706684 10.527075 9.387265 30 C 10.316590 11.422680 11.445187 10.360518 9.133024 31 C 8.963075 10.091941 10.173929 9.140518 7.882380 32 H 7.931937 8.370484 8.093659 7.335747 6.839991 33 H 9.088223 10.046381 10.107024 9.216809 8.168307 34 H 5.105073 5.995773 5.839287 4.726811 3.539128 35 H 6.797045 8.065453 8.393848 7.543038 6.170835 36 H 2.929248 4.246306 5.260324 5.271269 4.275217 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082824 41 H 8.263730 9.056401 8.681516 7.414577 6.433140 42 H 11.915759 12.912201 12.744272 11.544234 10.425878 43 H 11.040879 12.199052 12.305129 11.267133 10.007148 44 H 7.076802 8.229024 8.540004 7.772033 6.543539 45 H 5.409908 6.503101 6.798008 6.086333 4.905011 46 H 6.455281 7.444978 7.325289 6.172243 4.940585 47 H 6.782594 7.941469 8.097233 7.135641 5.821589 48 H 7.837333 8.942405 8.944917 7.837980 6.554841 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626341 5.613507 6.430435 7.190297 7.201272 33 H 3.165498 3.688656 4.093310 4.082860 3.605986 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094207 36 H 7.308983 8.318907 9.601046 10.029747 9.215681 37 H 8.331503 9.142505 10.508376 11.151070 10.504457 38 H 10.046096 10.630282 12.013445 12.838979 12.368948 39 H 8.149223 8.191966 9.477384 10.607133 10.581956 40 H 5.905030 6.139392 7.478343 8.484677 8.322875 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739908 3.987978 4.920353 4.975472 4.040174 45 H 3.461001 4.488554 5.708032 6.129181 5.423434 46 H 3.319642 3.649072 4.727854 5.433586 5.217393 47 H 4.007877 4.724288 5.633894 5.957082 5.405072 48 H 2.671970 3.194766 3.927387 4.236573 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466863 0.000000 33 H 3.108906 4.161389 0.000000 34 H 4.434594 5.023631 4.981148 0.000000 35 H 2.827905 7.126656 4.780201 3.483847 0.000000 36 H 7.860905 8.795444 8.574438 5.230522 5.211482 37 H 9.129032 8.392991 9.261628 5.632842 6.806445 38 H 11.022784 9.123133 10.880897 7.017969 8.931543 39 H 9.437765 7.382348 9.493508 5.012867 8.081820 40 H 7.130800 6.479484 7.590733 2.756873 5.632949 41 H 3.363415 5.279312 4.251826 3.182748 4.521280 42 H 3.383811 7.968665 4.847209 6.933352 6.052418 43 H 2.132497 7.987059 4.103281 6.554115 4.562707 44 H 2.800014 5.158780 2.677973 3.644755 2.561303 45 H 4.098947 4.602348 3.784052 2.559318 3.028773 46 H 4.242229 7.415059 6.258964 2.653775 3.060115 47 H 4.428845 8.596130 6.840302 3.881954 2.514162 48 H 3.069510 7.887992 5.750309 3.754768 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.708608 2.455976 0.000000 39 H 6.282677 4.951702 4.298197 0.000000 40 H 4.744353 4.292300 4.950952 2.470219 0.000000 41 H 8.221480 8.815175 10.099794 7.351973 5.456967 42 H 11.091017 12.233326 13.910142 11.583284 9.503032 43 H 9.723178 11.144931 13.113448 11.541402 9.239375 44 H 6.056284 7.087330 9.032847 8.286931 6.107898 45 H 4.864561 5.513089 7.318913 6.656230 4.598857 46 H 5.799036 6.885484 8.468955 6.399497 4.061802 47 H 5.351746 6.963035 8.869598 7.555313 5.164328 48 H 6.691935 8.110870 9.929634 8.105620 5.719840 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974578 4.513874 0.000000 45 H 4.571387 7.186941 6.069495 1.770132 0.000000 46 H 3.490855 6.387306 6.050756 4.763304 4.411550 47 H 4.893556 6.870195 5.983268 4.909141 4.829101 48 H 3.557952 5.131636 4.544973 4.417830 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724515 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519236948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3349. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3349. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2862 884. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000299 0.000000752 0.000000323 2 9 0.000000435 0.000001122 0.000000618 3 9 -0.000000208 0.000000340 -0.000000183 4 8 -0.000000010 -0.000000144 -0.000000117 5 7 0.000000663 0.000000128 0.000000263 6 7 0.000000829 -0.000000582 0.000000402 7 7 0.000001015 -0.000000296 0.000000591 8 7 -0.000000416 0.000000248 -0.000000129 9 7 -0.000000525 -0.000002057 -0.000001175 10 6 0.000000995 -0.000001033 0.000000075 11 6 0.000000771 -0.000000342 0.000000556 12 6 0.000000523 -0.000000022 0.000000314 13 6 -0.000000186 0.000000485 0.000000124 14 6 -0.000000160 0.000000718 0.000000124 15 6 -0.000000656 0.000000871 -0.000000024 16 6 0.000000423 0.000000208 0.000000219 17 6 -0.000000081 0.000000198 -0.000000036 18 6 -0.000000087 -0.000000051 -0.000000168 19 6 -0.000000295 -0.000001865 -0.000000841 20 6 -0.000000267 -0.000000494 -0.000000355 21 6 -0.000000132 -0.000000685 -0.000000391 22 6 -0.000000208 -0.000001109 -0.000000527 23 6 -0.000000382 -0.000001315 -0.000000736 24 6 -0.000000484 -0.000001112 -0.000000846 25 6 -0.000000438 -0.000000726 -0.000000579 26 6 0.000000028 0.000000546 0.000000268 27 6 -0.000000044 0.000000349 -0.000000054 28 6 -0.000000481 0.000000655 0.000000351 29 6 0.000000044 0.000000942 0.000000276 30 6 0.000000226 0.000001126 0.000000491 31 6 0.000000041 0.000000975 0.000000559 32 1 0.000001015 -0.000001137 0.000000164 33 1 0.000000941 0.000000258 0.000000714 34 1 -0.000000183 -0.000000184 -0.000000126 35 1 -0.000000033 0.000000973 0.000000373 36 1 -0.000000052 0.000000244 0.000000083 37 1 0.000000052 -0.000000546 -0.000000145 38 1 -0.000000080 -0.000001255 -0.000000498 39 1 -0.000000618 -0.000001325 -0.000000942 40 1 -0.000000510 -0.000000591 -0.000000559 41 1 -0.000000308 0.000000081 -0.000000179 42 1 -0.000000077 0.000001102 0.000000420 43 1 0.000000267 0.000001436 0.000000746 44 1 0.000000632 0.000000474 0.000000534 45 1 0.000000489 0.000000067 0.000000371 46 1 -0.000000754 0.000000540 -0.000000260 47 1 -0.000000766 0.000001034 -0.000000070 48 1 -0.000000646 0.000000998 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000080 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 60 DE= -2.27D-11 DEPred=-7.98D-12 R= 2.85D+00 Trust test= 2.85D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00255 0.00309 0.00378 0.00755 Eigenvalues --- 0.00880 0.01018 0.01455 0.01502 0.01647 Eigenvalues --- 0.01820 0.01902 0.02036 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02237 0.02241 0.02261 0.02266 0.02270 Eigenvalues --- 0.02285 0.02297 0.02301 0.02333 0.02374 Eigenvalues --- 0.02503 0.02520 0.02556 0.03208 0.04389 Eigenvalues --- 0.04643 0.04956 0.05178 0.05437 0.05523 Eigenvalues --- 0.05613 0.05996 0.06737 0.06746 0.07252 Eigenvalues --- 0.07444 0.08407 0.08551 0.09523 0.12643 Eigenvalues --- 0.15225 0.15828 0.15849 0.15993 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16022 0.16128 0.16278 0.17261 0.17399 Eigenvalues --- 0.18696 0.19435 0.21216 0.22032 0.22299 Eigenvalues --- 0.22895 0.23057 0.23335 0.23374 0.23707 Eigenvalues --- 0.24179 0.24527 0.24815 0.24978 0.24994 Eigenvalues --- 0.25091 0.25609 0.25808 0.26084 0.27148 Eigenvalues --- 0.27570 0.29476 0.29683 0.30166 0.30486 Eigenvalues --- 0.31904 0.33069 0.34012 0.34551 0.34669 Eigenvalues --- 0.34716 0.34861 0.34955 0.35079 0.35495 Eigenvalues --- 0.35536 0.35570 0.35593 0.35616 0.35682 Eigenvalues --- 0.35810 0.35937 0.36037 0.36267 0.36415 Eigenvalues --- 0.38897 0.40537 0.40745 0.42500 0.42776 Eigenvalues --- 0.43363 0.43711 0.46099 0.46287 0.46909 Eigenvalues --- 0.47043 0.47284 0.47484 0.47551 0.47736 Eigenvalues --- 0.48427 0.48639 0.49960 0.51709 0.52198 Eigenvalues --- 0.52798 0.53253 0.54002 0.56296 0.60102 Eigenvalues --- 0.65502 0.66995 1.30694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.61228861D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28939857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91183 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00001 -0.00001 2.14203 A41 2.15747 0.00000 0.00000 0.00001 0.00001 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11346 -0.00000 0.00000 -0.00001 -0.00001 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27114 0.00000 0.00000 -0.00003 -0.00003 1.27111 D6 -0.83630 -0.00000 0.00000 -0.00003 -0.00003 -0.83632 D7 -2.93512 0.00000 0.00000 -0.00003 -0.00003 -2.93515 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11826 -0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 -0.00000 -0.00000 -3.11614 D13 0.03452 0.00000 0.00000 -0.00000 -0.00000 0.03452 D14 -1.55924 0.00000 0.00000 0.00004 0.00004 -1.55920 D15 2.58160 0.00000 0.00000 0.00004 0.00004 2.58164 D16 0.54198 0.00000 0.00000 0.00004 0.00004 0.54202 D17 1.55269 0.00000 0.00000 0.00004 0.00004 1.55273 D18 -0.58966 0.00000 0.00000 0.00005 0.00005 -0.58962 D19 -2.62929 0.00000 0.00000 0.00005 0.00005 -2.62924 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12024 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.654275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926409 6.673669 2 9 0 -1.989185 10.819258 2.821689 3 9 0 2.367816 9.375960 -0.054684 4 8 0 1.084455 8.418369 4.470078 5 7 0 1.125835 11.197548 5.089225 6 7 0 2.143364 10.918519 5.935411 7 7 0 2.702018 12.623215 4.566722 8 7 0 -0.492367 7.381520 6.489990 9 7 0 3.769353 4.254705 11.990057 10 6 0 3.060317 11.796700 5.583431 11 6 0 1.480096 12.213173 4.284138 12 6 0 -0.101810 10.427951 5.115950 13 6 0 -0.055075 9.191351 4.179759 14 6 0 -1.351213 8.339298 4.373916 15 6 0 -1.369030 7.117982 3.443991 16 6 0 -1.478382 7.879586 5.803376 17 6 0 -2.193870 7.228632 8.034170 18 6 0 -0.874553 7.012707 7.765494 19 6 0 2.985413 4.722496 11.278582 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114478 6.371313 10.060174 22 6 0 0.818214 5.810006 10.914142 23 6 0 2.013893 5.301827 10.397224 24 6 0 2.264416 5.361852 9.023744 25 6 0 1.322471 5.922336 8.177962 26 6 0 0.069885 9.649341 2.730045 27 6 0 1.179054 9.294858 1.966309 28 6 0 1.283544 9.734261 0.658468 29 6 0 0.320783 10.524760 0.057937 30 6 0 -0.791017 10.885646 0.808395 31 6 0 -0.892832 10.445730 2.114719 32 1 0 4.018909 11.848087 6.080577 33 1 0 0.824953 12.618499 3.526703 34 1 0 0.912617 7.973316 5.323014 35 1 0 -2.207694 8.974846 4.140728 36 1 0 -2.744139 7.002827 8.934776 37 1 0 -1.027571 6.782070 10.475293 38 1 0 0.628872 5.770787 11.980390 39 1 0 3.191688 4.967667 8.624578 40 1 0 1.511231 5.963505 7.112513 41 1 0 1.954041 8.677387 2.399042 42 1 0 0.441168 10.847259 -0.969012 43 1 0 -1.579462 11.502617 0.394524 44 1 0 -0.929754 11.081036 4.841461 45 1 0 -0.239953 10.104687 6.146943 46 1 0 -0.486933 6.499190 3.616886 47 1 0 -2.260040 6.514188 3.627459 48 1 0 -1.377323 7.427945 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917750 0.000000 3 F 8.714965 5.416649 0.000000 4 O 4.647805 4.234232 4.799736 0.000000 5 N 5.482061 3.871457 5.596472 2.847611 0.000000 6 N 5.977208 5.175238 6.189597 3.085327 1.352499 7 N 7.665691 5.320413 5.658069 4.506282 2.188582 8 N 2.551362 5.245469 7.415605 2.764321 4.375248 9 N 9.342020 12.661481 13.163105 9.005268 10.139661 10 C 7.254661 5.837815 6.174778 4.068994 2.084573 11 C 6.630356 4.014682 5.259581 3.819901 1.343563 12 C 4.117909 2.996489 5.825907 2.421321 1.449174 13 C 4.045203 2.869707 4.882109 1.407237 2.499301 14 C 2.847115 2.994431 5.875231 2.438847 3.849289 15 C 3.697762 3.804116 5.594927 2.960312 5.057075 16 C 1.734566 4.218182 7.165838 2.938724 4.277946 17 C 1.718387 6.332808 9.531503 4.986545 5.953606 18 C 2.540037 6.338253 8.789374 4.083303 5.355078 19 C 8.187406 11.551458 12.266991 7.976769 9.148358 20 C 3.984808 7.620149 9.490115 4.756592 6.054019 21 C 4.699681 8.700254 10.839744 6.072648 7.038554 22 C 6.072287 9.922797 11.637544 6.957039 7.940396 23 C 6.758193 10.190948 11.223467 6.760751 7.982670 24 C 6.291554 9.292035 9.926813 5.609856 7.129667 25 C 4.977350 7.977254 8.988700 4.476074 6.116111 26 C 5.273595 2.369995 3.620765 2.360584 3.012923 27 C 6.427575 3.618454 2.346091 2.654438 3.657276 28 C 7.590289 4.070319 1.346332 4.037274 4.668800 29 C 7.835936 3.614001 2.350057 4.948441 5.139515 30 C 6.924002 2.343793 3.605867 4.797163 4.700757 31 C 5.610641 1.356952 4.059869 3.683418 3.672592 32 H 8.042964 6.912021 6.817547 4.792462 3.126636 33 H 6.810450 3.413750 5.071569 4.312585 2.133333 34 H 4.118744 4.772470 5.744967 0.977292 3.239721 35 H 2.847546 2.278041 6.220745 3.355053 4.117338 36 H 2.453638 7.246029 10.610100 6.049414 6.881906 37 H 4.423389 8.706391 11.363860 6.572726 7.289947 38 H 6.768910 10.780681 12.683225 7.976342 8.785491 39 H 7.115218 9.734274 9.769411 5.797210 7.455058 40 H 4.919305 7.364946 7.984191 3.631936 5.624715 41 H 6.569802 4.507247 2.584567 2.261075 3.778124 42 H 8.867539 4.502978 2.590885 5.991412 6.106857 43 H 7.360236 2.554599 4.506157 5.763608 5.426962 44 H 4.183817 2.295736 6.144387 3.359279 2.073743 45 H 3.538321 3.824623 6.766955 2.722059 2.044135 46 H 4.193654 4.642423 5.468621 2.623060 5.181058 47 H 3.433563 4.388196 6.570005 3.939740 5.961104 48 H 4.592869 3.472047 4.882134 3.366876 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445785 6.432607 0.000000 9 N 9.149261 11.237306 7.628234 0.000000 10 C 1.317534 1.358382 5.739097 9.921153 0.000000 11 C 2.200627 1.319500 5.665799 11.311901 2.087752 12 C 2.439873 3.603094 3.364709 10.017395 3.477220 13 C 3.301297 4.419162 2.967134 9.999874 4.296953 14 C 4.615486 5.900661 2.476434 10.045382 5.733947 15 C 5.743533 6.938411 3.180582 10.374805 6.788720 16 C 4.729650 6.442598 1.300666 8.885577 5.999328 17 C 6.068909 8.068112 2.302819 7.749407 7.381046 18 C 5.264256 7.382533 1.381665 6.857067 6.567434 19 C 8.224914 10.370667 6.488141 1.157405 9.082110 20 C 5.637717 7.871332 2.467401 5.383580 6.859015 21 C 6.541300 8.786179 3.729548 4.825828 7.717213 22 C 7.255390 9.500435 4.874463 3.505107 8.323702 23 C 7.174382 9.384614 5.086545 2.591374 8.151747 24 C 6.358381 8.531350 4.254271 3.505655 7.340060 25 C 5.537575 7.736018 2.876126 4.827037 6.652808 26 C 4.022997 4.375550 4.426774 11.337370 4.657858 27 C 4.395446 4.489936 5.188276 11.514699 4.783507 28 C 5.476120 5.062862 6.534211 12.830031 5.627241 29 C 6.166162 5.513886 7.205032 13.913364 6.297139 30 C 5.907451 5.417146 6.681962 13.776644 6.201917 31 C 4.903030 4.865871 5.356562 12.553368 5.429960 32 H 2.098294 2.150995 6.361561 9.625158 1.081061 33 H 3.229553 2.145934 6.159737 12.257687 3.146797 34 H 3.250230 5.039395 1.919905 8.150979 4.393029 35 H 5.092196 6.131667 3.316635 10.936946 6.147861 36 H 6.943811 8.962660 3.345274 7.701460 8.240415 37 H 6.911987 9.107141 4.065516 5.629614 8.110959 38 H 8.082982 10.306123 5.830619 3.487294 9.118368 39 H 6.613867 8.678329 4.894426 3.488332 7.476733 40 H 5.131990 7.228468 2.532332 5.639995 6.226068 41 H 4.190993 4.563756 4.939640 10.716484 4.592853 42 H 7.111512 6.237773 8.277653 14.915630 7.120104 43 H 6.700898 6.082273 7.437736 14.683270 6.966978 44 H 3.266067 3.955195 4.073742 10.944533 4.121087 45 H 2.527305 4.182735 2.756272 9.189059 3.751298 46 H 5.641320 6.969596 3.005539 9.657311 6.671873 47 H 6.641893 7.926187 3.474336 10.554235 7.748352 48 H 6.090520 6.952433 4.187096 11.338879 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391026 1.551715 0.000000 14 C 4.799091 2.544424 1.563222 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976856 2.526393 1.506939 2.481673 17 C 7.239228 4.809196 4.825266 3.916773 4.665013 18 C 6.686484 4.391025 4.274989 3.672853 4.350974 19 C 10.358498 8.947692 8.922361 8.919753 9.277949 20 C 7.391765 5.362233 5.284862 4.937154 5.489378 21 C 8.368548 6.395453 6.521919 6.142965 6.775345 22 C 9.240974 7.469329 7.586043 7.340183 7.892907 23 C 9.242374 7.658015 7.620099 7.538595 7.942924 24 C 8.367774 6.821674 6.596158 6.599914 6.886187 25 C 7.400091 5.630724 5.345065 5.240330 5.575323 26 C 3.313176 2.515603 1.525464 2.537330 2.997995 27 C 3.738919 3.583958 2.536365 3.621038 3.662658 28 C 4.396489 4.719064 3.806067 4.763656 4.651904 29 C 4.696330 5.076560 4.348409 5.118543 5.091853 30 C 4.359022 4.386289 3.844261 4.417086 4.634194 31 C 3.668926 3.103775 2.557282 3.122681 3.614919 32 H 3.131461 4.464035 5.221944 6.637959 7.639068 33 H 1.080374 2.860611 3.598093 4.874939 5.922508 34 H 4.402010 2.664052 1.930562 2.481865 3.077050 35 H 4.909901 2.738124 2.163832 1.091722 2.153310 36 H 8.162126 5.770338 5.884801 4.952559 5.661528 37 H 8.609046 6.547674 6.810590 6.305276 7.047598 38 H 10.072796 8.327280 8.545050 8.269004 8.869986 39 H 8.617791 7.278207 6.938112 7.076297 7.229279 40 H 6.859958 5.149703 4.633935 4.619296 4.804870 41 H 4.034847 3.830481 2.733433 3.865117 3.816604 42 H 5.526361 6.123513 5.431217 6.168417 6.054661 43 H 4.999488 5.062630 4.689744 5.088638 5.344956 44 H 2.720243 1.089659 2.184908 2.813068 4.225126 45 H 3.297625 1.089279 2.176736 2.737722 4.183441 46 H 6.079805 4.222639 2.784072 2.169348 1.091280 47 H 6.848232 4.710743 3.511994 2.171219 1.091845 48 H 5.884023 4.244480 2.834346 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869693 6.254451 5.761905 10.288420 6.767349 27 C 4.877299 7.243261 6.561711 10.530330 7.377811 28 C 6.126838 8.530625 7.910377 11.865959 8.755129 29 C 6.576018 8.989340 8.553933 12.910050 9.549223 30 C 5.870154 8.219098 7.962905 12.722840 9.093087 31 C 4.531463 6.861655 6.611901 11.479223 7.764552 32 H 6.785723 7.984642 7.082783 8.880395 7.163827 33 H 5.739851 7.647301 7.230531 11.274133 8.085511 34 H 2.440575 4.189890 3.175288 7.094583 3.780696 35 H 2.120352 4.267124 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597052 2.932779 37 H 4.820225 2.742034 2.723898 4.581610 2.158310 38 H 6.858793 5.066146 4.644136 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673275 3.401500 40 H 3.784572 4.022160 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290541 9.775026 6.920300 42 H 7.639175 10.054609 9.629460 13.928010 10.619021 43 H 6.510933 8.775456 8.659525 13.611423 9.864673 44 H 3.387559 5.160658 5.010420 9.858808 6.122905 45 H 2.569595 3.956148 3.547219 8.105843 4.479178 46 H 2.769333 4.791463 4.198201 8.597407 5.102196 47 H 2.685129 4.464740 4.392200 9.447995 5.588156 48 H 3.436935 5.698751 5.407211 10.257787 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025834 7.925224 6.718581 27 C 8.702355 9.609272 9.365980 8.151929 7.069590 28 C 10.082458 10.990685 10.724890 9.489886 8.430604 29 C 10.839065 11.846245 11.706687 10.527062 9.387252 30 C 10.316605 11.422691 11.445183 10.360499 9.133006 31 C 8.963089 10.091950 10.173921 9.140496 7.882358 32 H 7.932032 8.370557 8.093642 7.335648 6.839907 33 H 9.088240 10.046386 10.106994 9.216748 8.168251 34 H 5.105098 5.995793 5.839287 4.726787 3.539100 35 H 6.797042 8.065449 8.393844 7.543033 6.170830 36 H 2.929240 4.246300 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140579 1.082823 41 H 8.263758 9.056429 8.681527 7.414566 6.433125 42 H 11.915778 12.912219 12.744277 11.544224 10.425866 43 H 11.040890 12.199058 12.305121 11.267113 10.007130 44 H 7.076802 8.229009 8.539954 7.771955 6.543465 45 H 5.409917 6.503090 6.797954 6.086242 4.904923 46 H 6.455311 7.445020 7.325353 6.172323 4.940659 47 H 6.782600 7.941489 8.097286 7.135718 5.821662 48 H 7.837351 8.942434 8.944965 7.838041 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626307 5.613462 6.430377 7.190237 7.201221 33 H 3.165548 3.688741 4.093398 4.082924 3.606015 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762669 4.037396 4.989147 5.046248 4.094212 36 H 7.308998 8.318916 9.601054 10.029757 9.215695 37 H 8.331537 9.142543 10.508413 11.151103 10.504485 38 H 10.046120 10.630314 12.013477 12.839005 12.368967 39 H 8.149186 8.191936 9.477360 10.607107 10.581925 40 H 5.904988 6.139354 7.478311 8.484648 8.322843 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987983 4.920358 4.975479 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319636 3.649065 4.727844 5.433575 5.217383 47 H 4.007878 4.724289 5.633895 5.957082 5.405071 48 H 2.671972 3.194772 3.927390 4.236571 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466825 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434595 5.023625 4.981179 0.000000 35 H 2.827910 7.126648 4.780187 3.483849 0.000000 36 H 7.860922 8.795556 8.574464 5.230538 5.211480 37 H 9.129061 8.393153 9.261676 5.632883 6.806443 38 H 11.022800 9.123251 10.880920 7.017998 8.931540 39 H 9.437729 7.382169 9.493418 5.012825 8.081814 40 H 7.130764 6.479324 7.590649 2.756807 5.632946 41 H 3.363415 5.279272 4.251920 3.182749 4.521282 42 H 3.383811 7.968600 4.847271 6.933354 6.052424 43 H 2.132497 7.987008 4.103285 6.554116 4.562712 44 H 2.800018 5.158783 2.677943 3.644743 2.561288 45 H 4.098950 4.602364 3.784037 2.559302 3.028770 46 H 4.242221 7.415057 6.259003 2.653800 3.060115 47 H 4.428845 8.596130 6.840318 3.881972 2.514164 48 H 3.069505 7.887980 5.750341 3.754791 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298198 0.000000 40 H 4.744365 4.292301 4.950952 2.470216 0.000000 41 H 8.221487 8.815217 10.099833 7.351945 5.456926 42 H 11.091025 12.233358 13.910169 11.583260 9.503006 43 H 9.723193 11.144956 13.113462 11.541370 9.239346 44 H 6.056319 7.087364 9.032849 8.286829 6.107799 45 H 4.864616 5.513142 7.318924 6.656111 4.598735 46 H 5.799015 6.885496 8.468990 6.399593 4.061899 47 H 5.351703 6.963014 8.869605 7.555412 5.164430 48 H 6.691912 8.110873 9.929656 8.105694 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974586 4.513878 0.000000 45 H 4.571385 7.186943 6.069499 1.770131 0.000000 46 H 3.490850 6.387294 6.050745 4.763296 4.411553 47 H 4.893558 6.870194 5.983267 4.909130 4.829103 48 H 3.557962 5.131634 4.544965 4.417821 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772481 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299097 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513708108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000029 -0.000028 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2956 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3515 3437. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000142 0.000000770 0.000000139 2 9 0.000000407 0.000001038 0.000000662 3 9 -0.000000496 0.000000442 -0.000000019 4 8 -0.000000267 -0.000000045 0.000000112 5 7 0.000000567 0.000000070 0.000000194 6 7 0.000000689 -0.000000354 0.000000253 7 7 0.000000936 -0.000000478 0.000000419 8 7 -0.000000156 -0.000000185 0.000000166 9 7 -0.000000590 -0.000002043 -0.000001233 10 6 0.000001016 -0.000001103 0.000000404 11 6 0.000001226 -0.000000059 0.000000584 12 6 0.000000327 -0.000000234 0.000000413 13 6 0.000000332 0.000000800 0.000000003 14 6 -0.000000343 0.000000203 0.000000267 15 6 -0.000000313 0.000000949 -0.000000012 16 6 -0.000000552 0.000000795 -0.000000004 17 6 -0.000000204 0.000000312 0.000000087 18 6 0.000000044 -0.000000017 -0.000000596 19 6 -0.000000201 -0.000001884 -0.000000764 20 6 -0.000000192 -0.000000563 -0.000000089 21 6 -0.000000087 -0.000000685 -0.000000506 22 6 0.000000065 -0.000001183 -0.000000603 23 6 -0.000000606 -0.000001214 -0.000000779 24 6 -0.000000534 -0.000001140 -0.000000746 25 6 -0.000000405 -0.000000808 -0.000000526 26 6 -0.000000184 0.000000483 0.000000319 27 6 -0.000000140 0.000000398 -0.000000046 28 6 0.000000018 0.000000465 0.000000169 29 6 -0.000000140 0.000001006 0.000000335 30 6 0.000000232 0.000001132 0.000000441 31 6 0.000000132 0.000000946 0.000000727 32 1 0.000001010 -0.000001069 0.000000138 33 1 0.000000875 0.000000181 0.000000637 34 1 -0.000000101 -0.000000138 -0.000000213 35 1 -0.000000133 0.000000940 0.000000292 36 1 0.000000016 0.000000219 0.000000070 37 1 0.000000029 -0.000000462 -0.000000171 38 1 -0.000000026 -0.000001238 -0.000000516 39 1 -0.000000655 -0.000001372 -0.000000902 40 1 -0.000000601 -0.000000582 -0.000000597 41 1 -0.000000278 0.000000091 -0.000000172 42 1 -0.000000065 0.000001102 0.000000404 43 1 0.000000283 0.000001423 0.000000710 44 1 0.000000640 0.000000524 0.000000568 45 1 0.000000650 0.000000001 0.000000351 46 1 -0.000000884 0.000000539 -0.000000331 47 1 -0.000000847 0.000000990 -0.000000069 48 1 -0.000000637 0.000001033 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000076 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= 8.64D-12 DEPred=-6.65D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00229 0.00287 0.00322 0.00379 0.00724 Eigenvalues --- 0.00877 0.01014 0.01463 0.01495 0.01647 Eigenvalues --- 0.01820 0.01902 0.02045 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02231 Eigenvalues --- 0.02237 0.02240 0.02261 0.02266 0.02269 Eigenvalues --- 0.02285 0.02298 0.02301 0.02334 0.02376 Eigenvalues --- 0.02501 0.02520 0.02557 0.03207 0.04390 Eigenvalues --- 0.04638 0.04938 0.05170 0.05451 0.05523 Eigenvalues --- 0.05616 0.05997 0.06695 0.06743 0.07174 Eigenvalues --- 0.07368 0.08390 0.08559 0.09521 0.12648 Eigenvalues --- 0.15239 0.15808 0.15852 0.15989 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16018 Eigenvalues --- 0.16023 0.16141 0.16287 0.17273 0.17342 Eigenvalues --- 0.18713 0.19441 0.21188 0.22031 0.22264 Eigenvalues --- 0.22930 0.23103 0.23338 0.23344 0.23732 Eigenvalues --- 0.24182 0.24533 0.24813 0.24978 0.24993 Eigenvalues --- 0.25087 0.25586 0.25797 0.26093 0.26917 Eigenvalues --- 0.27602 0.29444 0.29653 0.30203 0.30655 Eigenvalues --- 0.31853 0.33075 0.34001 0.34558 0.34665 Eigenvalues --- 0.34712 0.34883 0.34951 0.35083 0.35500 Eigenvalues --- 0.35537 0.35570 0.35593 0.35618 0.35683 Eigenvalues --- 0.35811 0.35941 0.36033 0.36264 0.36413 Eigenvalues --- 0.38876 0.40503 0.40903 0.42512 0.42775 Eigenvalues --- 0.43319 0.43640 0.46092 0.46201 0.46917 Eigenvalues --- 0.47043 0.47281 0.47523 0.47578 0.47833 Eigenvalues --- 0.48389 0.48633 0.50108 0.51783 0.52201 Eigenvalues --- 0.52817 0.53310 0.54009 0.56250 0.60079 Eigenvalues --- 0.65368 0.66968 1.30699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.03746088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29167174D-03 Quartic linear search produced a step of -0.63106. Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 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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 0.000035 0.000004 NO Predicted change in Energy=-1.266946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926462 6.673686 2 9 0 -1.989200 10.819241 2.821677 3 9 0 2.367823 9.375976 -0.054679 4 8 0 1.084462 8.418396 4.470088 5 7 0 1.125813 11.197566 5.089230 6 7 0 2.143321 10.918561 5.935449 7 7 0 2.702012 12.623213 4.566722 8 7 0 -0.492365 7.381511 6.489986 9 7 0 3.769341 4.254652 11.990036 10 6 0 3.060284 11.796729 5.583465 11 6 0 1.480097 12.213165 4.284119 12 6 0 -0.101829 10.427964 5.115945 13 6 0 -0.055077 9.191361 4.179759 14 6 0 -1.351204 8.339291 4.373913 15 6 0 -1.368994 7.117965 3.444001 16 6 0 -1.478376 7.879594 5.803378 17 6 0 -2.193855 7.228679 8.034185 18 6 0 -0.874546 7.012721 7.765497 19 6 0 2.985405 4.722454 11.278566 20 6 0 0.121008 6.429783 8.682257 21 6 0 -0.114456 6.371344 10.060177 22 6 0 0.818232 5.810023 10.914140 23 6 0 2.013888 5.301800 10.397213 24 6 0 2.264392 5.361793 9.023728 25 6 0 1.322451 5.922291 8.177950 26 6 0 0.069883 9.649345 2.730044 27 6 0 1.179058 9.294870 1.966312 28 6 0 1.283547 9.734269 0.658469 29 6 0 0.320779 10.524756 0.057933 30 6 0 -0.791027 10.885633 0.808386 31 6 0 -0.892840 10.445722 2.114712 32 1 0 4.018864 11.848129 6.080632 33 1 0 0.824974 12.618470 3.526656 34 1 0 0.912620 7.973330 5.323017 35 1 0 -2.207694 8.974823 4.140711 36 1 0 -2.744119 7.002895 8.934799 37 1 0 -1.027530 6.782136 10.475302 38 1 0 0.628906 5.770828 11.980392 39 1 0 3.191646 4.967572 8.624554 40 1 0 1.511195 5.963437 7.112498 41 1 0 1.954050 8.677409 2.399049 42 1 0 0.441164 10.847251 -0.969017 43 1 0 -1.579476 11.502594 0.394511 44 1 0 -0.929776 11.081043 4.841448 45 1 0 -0.239977 10.104702 6.146938 46 1 0 -0.486892 6.499185 3.616914 47 1 0 -2.259999 6.514162 3.627463 48 1 0 -1.377276 7.427918 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917724 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647796 4.234231 4.799739 0.000000 5 N 5.482015 3.871463 5.596479 2.847601 0.000000 6 N 5.977148 5.175246 6.189636 3.085335 1.352499 7 N 7.665645 5.320430 5.658054 4.506251 2.188582 8 N 2.551362 5.245473 7.415605 2.764326 4.375259 9 N 9.342020 12.661494 13.163106 9.005273 10.139695 10 C 7.254604 5.837829 6.174804 4.068982 2.084573 11 C 6.630318 4.014696 5.259550 3.819868 1.343563 12 C 4.117867 2.996487 5.825909 2.421318 1.449174 13 C 4.045187 2.869706 4.882109 1.407237 2.499299 14 C 2.847117 2.994433 5.875228 2.438847 3.849289 15 C 3.697791 3.804127 5.594924 2.960307 5.057072 16 C 1.734566 4.218176 7.165838 2.938725 4.277937 17 C 1.718387 6.332792 9.531501 4.986539 5.953572 18 C 2.540037 6.338249 8.789373 4.083301 5.355070 19 C 8.187406 11.551470 12.266992 7.976774 9.148390 20 C 3.984808 7.620152 9.490115 4.756594 6.054026 21 C 4.699682 8.700249 10.839734 6.072637 7.038537 22 C 6.072288 9.922797 11.637535 6.957031 7.940391 23 C 6.758192 10.190958 11.223467 6.760755 7.982695 24 C 6.291553 9.292052 9.926824 5.609874 7.129719 25 C 4.977349 7.977269 8.988711 4.476094 6.116158 26 C 5.273581 2.369995 3.620765 2.360585 3.012928 27 C 6.427567 3.618454 2.346091 2.654440 3.657281 28 C 7.590282 4.070319 1.346332 4.037276 4.668807 29 C 7.835926 3.614001 2.350057 4.948442 5.139523 30 C 6.923987 2.343793 3.605867 4.797164 4.700766 31 C 5.610623 1.356952 4.059869 3.683418 3.672599 32 H 8.042903 6.912035 6.817589 4.792457 3.126637 33 H 6.810424 3.413765 5.071500 4.312542 2.133332 34 H 4.118735 4.772470 5.744966 0.977292 3.239723 35 H 2.847543 2.278040 6.220737 3.355054 4.117347 36 H 2.453639 7.246010 10.610098 6.049406 6.881863 37 H 4.423390 8.706378 11.363843 6.572705 7.289903 38 H 6.768912 10.780677 12.683211 7.976327 8.785472 39 H 7.115217 9.734298 9.769431 5.797240 7.455133 40 H 4.919302 7.364967 7.984212 3.631976 5.624788 41 H 6.569798 4.507247 2.584567 2.261078 3.778126 42 H 8.867529 4.502978 2.590885 5.991414 6.106866 43 H 7.360219 2.554600 4.506157 5.763608 5.426971 44 H 4.183777 2.295734 6.144385 3.359278 2.073745 45 H 3.538270 3.824619 6.766957 2.722057 2.044133 46 H 4.193679 4.642436 5.468630 2.623057 5.181054 47 H 3.433612 4.388203 6.569998 3.939738 5.961103 48 H 4.592897 3.472065 4.882122 3.366865 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432607 0.000000 9 N 9.149297 11.237330 7.628233 0.000000 10 C 1.317533 1.358382 5.739098 9.921181 0.000000 11 C 2.200627 1.319500 5.665804 11.311928 2.087752 12 C 2.439871 3.603095 3.364726 10.017428 3.477219 13 C 3.301306 4.419150 2.967142 9.999885 4.296953 14 C 4.615488 5.900655 2.476431 10.045376 5.733945 15 C 5.743535 6.938397 3.180560 10.374765 6.788714 16 C 4.729635 6.442584 1.300667 8.885577 5.999312 17 C 6.068856 8.068074 2.302819 7.749407 7.380995 18 C 5.264236 7.382517 1.381664 6.857067 6.567411 19 C 8.224946 10.370687 6.488140 1.157405 9.082133 20 C 5.637715 7.871327 2.467400 5.383580 6.859006 21 C 6.541263 8.786149 3.729546 4.825828 7.717171 22 C 7.255369 9.500416 4.874462 3.505107 8.323673 23 C 7.174406 9.384628 5.086544 2.591374 8.151762 24 C 6.358443 8.531392 4.254271 3.505655 7.340113 25 C 5.537631 7.736054 2.876127 4.827037 6.652852 26 C 4.023018 4.375544 4.426778 11.337379 4.657872 27 C 4.395478 4.489921 5.188278 11.514704 4.783524 28 C 5.476155 5.062853 6.534212 12.830034 5.627266 29 C 6.166193 5.513889 7.205033 13.913370 6.297166 30 C 5.907475 5.417158 6.681965 13.776653 6.201941 31 C 4.903048 4.865880 5.356565 12.553378 5.429978 32 H 2.098294 2.150995 6.361559 9.625186 1.081061 33 H 3.229553 2.145934 6.159744 12.257713 3.146797 34 H 3.250244 5.039377 1.919909 8.150985 4.393026 35 H 5.092203 6.131676 3.316638 10.936949 6.147868 36 H 6.943746 8.962612 3.345273 7.701459 8.240351 37 H 6.911915 9.107085 4.065513 5.629615 8.110884 38 H 8.082941 10.306088 5.830618 3.487294 9.118319 39 H 6.613965 8.678397 4.894427 3.488331 7.476821 40 H 5.132083 7.228529 2.532333 5.639995 6.226147 41 H 4.191027 4.563730 4.939642 10.716486 4.592866 42 H 7.111545 6.237779 8.277654 14.915635 7.120135 43 H 6.700919 6.082292 7.437739 14.683280 6.967003 44 H 3.266062 3.955205 4.073762 10.944570 4.121089 45 H 2.527291 4.182736 2.756293 9.189097 3.751290 46 H 5.641321 6.969575 3.005507 9.657257 6.671863 47 H 6.641893 7.926176 3.474314 10.554191 7.748346 48 H 6.090525 6.952418 4.187076 11.338836 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391010 1.551714 0.000000 14 C 4.799087 2.544426 1.563223 0.000000 15 C 5.897812 3.918826 2.562555 1.535152 0.000000 16 C 5.462651 2.976850 2.526391 1.506938 2.481673 17 C 7.239200 4.809170 4.825256 3.916772 4.665023 18 C 6.686476 4.391025 4.274988 3.672850 4.350963 19 C 10.358522 8.947723 8.922371 8.919748 9.277912 20 C 7.391769 5.362247 5.284866 4.937151 5.489356 21 C 8.368532 6.395448 6.521913 6.142960 6.775330 22 C 9.240967 7.469334 7.586040 7.340178 7.892886 23 C 9.242393 7.658042 7.620108 7.538590 7.942890 24 C 8.367814 6.821720 6.596178 6.599910 6.886144 25 C 7.400127 5.630767 5.345086 5.240327 5.575284 26 C 3.313160 2.515603 1.525463 2.537329 2.997997 27 C 3.738891 3.583959 2.536365 3.621036 3.662656 28 C 4.396464 4.719065 3.806066 4.763654 4.651903 29 C 4.696317 5.076560 4.348409 5.118542 5.091858 30 C 4.359021 4.386288 3.844260 4.417085 4.634203 31 C 3.668926 3.103774 2.557281 3.122681 3.614927 32 H 3.131461 4.464035 5.221947 6.637957 7.639063 33 H 1.080374 2.860615 3.598070 4.874933 5.922489 34 H 4.401993 2.664060 1.930564 2.481860 3.077029 35 H 4.909912 2.738132 2.163833 1.091722 2.153310 36 H 8.162092 5.770306 5.884789 4.952559 5.661543 37 H 8.609008 6.547648 6.810573 6.305271 7.047594 38 H 10.072777 8.327275 8.545043 8.268999 8.869969 39 H 8.617853 7.278268 6.938141 7.076293 7.229229 40 H 6.860014 5.149764 4.633968 4.619292 4.804819 41 H 4.034810 3.830484 2.733434 3.865115 3.816596 42 H 5.526350 6.123513 5.431217 6.168416 6.054665 43 H 4.999495 5.062629 4.689744 5.088638 5.344967 44 H 2.720258 1.089659 2.184909 2.813075 4.225134 45 H 3.297630 1.089279 2.176735 2.737722 4.183437 46 H 6.079785 4.222638 2.784075 2.169349 1.091280 47 H 6.848222 4.710745 3.511995 2.171219 1.091845 48 H 5.884009 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771728 2.451988 2.418993 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753895 2.487158 3.717370 1.398334 26 C 3.869691 6.254442 5.761903 10.288428 6.767351 27 C 4.877298 7.243256 6.561710 10.530334 7.377812 28 C 6.126836 8.530620 7.910375 11.865962 8.755130 29 C 6.576016 8.989333 8.553931 12.910055 9.549224 30 C 5.870150 8.219088 7.962902 12.722848 9.093088 31 C 4.531459 6.861644 6.611898 11.479232 7.764554 32 H 6.785705 7.984583 7.082754 8.880416 7.163813 33 H 5.739846 7.647286 7.230530 11.274157 8.085520 34 H 2.440572 4.189884 3.175286 7.094588 3.780699 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742038 2.723898 4.581611 2.158310 38 H 6.858792 5.066148 4.644137 2.672964 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784572 4.022156 2.686850 4.590147 2.148079 41 H 4.899745 7.145536 6.290540 9.775028 6.920301 42 H 7.639172 10.054602 9.629457 13.928014 10.619021 43 H 6.510929 8.775445 8.659522 13.611432 9.864674 44 H 3.387558 5.160636 5.010424 9.858842 6.122922 45 H 2.569586 3.956115 3.547218 8.105879 4.479195 46 H 2.769331 4.791468 4.198182 8.597355 5.102162 47 H 2.685134 4.464763 4.392193 9.447954 5.588135 48 H 3.436935 5.698761 5.407200 10.257747 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031820 9.070824 9.025840 7.925240 6.718597 27 C 8.702346 9.609265 9.365983 8.151942 7.069604 28 C 10.082449 10.990678 10.724892 9.489898 8.430616 29 C 10.839057 11.846240 11.706691 10.527075 9.387264 30 C 10.316598 11.422688 11.445189 10.360514 9.133019 31 C 8.963083 10.091947 10.173929 9.140511 7.882373 32 H 7.931979 8.370518 8.093654 7.335703 6.839953 33 H 9.088235 10.046388 10.107014 9.216783 8.168282 34 H 5.105089 5.995787 5.839292 4.726804 3.539120 35 H 6.797046 8.065453 8.393847 7.543036 6.170833 36 H 2.929242 4.246302 5.260324 5.271272 4.275221 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140580 1.082823 41 H 8.263748 9.056420 8.681529 7.414580 6.433140 42 H 11.915770 12.912214 12.744280 11.544235 10.425877 43 H 11.040884 12.199056 12.305128 11.267127 10.007143 44 H 7.076803 8.229020 8.539984 7.772001 6.543508 45 H 5.409913 6.503098 6.797986 6.086294 4.904973 46 H 6.455284 7.444985 7.325304 6.172265 4.940605 47 H 6.782592 7.941472 8.097249 7.135667 5.821614 48 H 7.837335 8.942411 8.944929 7.837996 6.554856 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626326 5.613489 6.430413 7.190275 7.201252 33 H 3.165511 3.688681 4.093336 4.082878 3.605992 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046241 4.094207 36 H 7.308987 8.318911 9.601048 10.029749 9.215683 37 H 8.331521 9.142526 10.508395 11.151087 10.504470 38 H 10.046110 10.630302 12.013465 12.838995 12.368959 39 H 8.149211 8.191959 9.477381 10.607128 10.581947 40 H 5.905015 6.139380 7.478334 8.484669 8.322864 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987982 4.920357 4.975476 4.040177 45 H 3.461002 4.488555 5.708033 6.129183 5.423435 46 H 3.319645 3.649072 4.727855 5.433590 5.217400 47 H 4.007877 4.724285 5.633891 5.957082 5.405075 48 H 2.671971 3.194760 3.927383 4.236573 3.850398 31 32 33 34 35 31 C 0.000000 32 H 6.466847 0.000000 33 H 3.108907 4.161388 0.000000 34 H 4.434594 5.023625 4.981157 0.000000 35 H 2.827906 7.126655 4.780199 3.483848 0.000000 36 H 7.860908 8.795482 8.574445 5.230531 5.211481 37 H 9.129045 8.393063 9.261655 5.632865 6.806447 38 H 11.022793 9.123188 10.880914 7.017987 8.931544 39 H 9.437753 7.382269 9.493468 5.012852 8.081817 40 H 7.130787 6.479410 7.590693 2.756846 5.632947 41 H 3.363415 5.279297 4.251855 3.182749 4.521277 42 H 3.383811 7.968642 4.847226 6.933353 6.052417 43 H 2.132497 7.987039 4.103278 6.554115 4.562708 44 H 2.800015 5.158782 2.677967 3.644751 2.561303 45 H 4.098947 4.602354 3.784049 2.559311 3.028777 46 H 4.242235 7.415049 6.258977 2.653775 3.060115 47 H 4.428848 8.596125 6.840306 3.881956 2.514161 48 H 3.069516 7.887979 5.750318 3.754767 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317016 0.000000 38 H 4.708601 2.455975 0.000000 39 H 6.282682 4.951702 4.298197 0.000000 40 H 4.744360 4.292301 4.950952 2.470218 0.000000 41 H 8.221484 8.815199 10.099819 7.351968 5.456955 42 H 11.091017 12.233342 13.910158 11.583280 9.503025 43 H 9.723179 11.144942 13.113456 11.541392 9.239365 44 H 6.056290 7.087346 9.032850 8.286889 6.107855 45 H 4.864576 5.513114 7.318921 6.656179 4.598802 46 H 5.799026 6.885480 8.468959 6.399526 4.061832 47 H 5.351733 6.963023 8.869596 7.555348 5.164365 48 H 6.691927 8.110868 9.929637 8.105641 5.719860 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974583 4.513875 0.000000 45 H 4.571388 7.186943 6.069496 1.770132 0.000000 46 H 3.490852 6.387310 6.050763 4.763303 4.411547 47 H 4.893551 6.870194 5.983272 4.909139 4.829101 48 H 3.557943 5.131637 4.544981 4.417831 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299102 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518683049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000016 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000032 0.000019 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3077 1616. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000188 0.000000575 0.000000235 2 9 0.000000354 0.000001098 0.000000689 3 9 -0.000000510 0.000000435 0.000000037 4 8 -0.000000173 -0.000000019 -0.000000118 5 7 0.000000879 -0.000000097 0.000000328 6 7 0.000000607 -0.000000788 0.000000001 7 7 0.000000807 -0.000000517 0.000000473 8 7 -0.000000156 0.000000103 0.000000094 9 7 -0.000000498 -0.000002074 -0.000001146 10 6 0.000001000 -0.000000717 0.000000282 11 6 0.000000982 -0.000000034 0.000000637 12 6 0.000000608 0.000000348 0.000000449 13 6 0.000000076 0.000000111 0.000000203 14 6 -0.000000218 0.000000686 0.000000011 15 6 -0.000000606 0.000000811 -0.000000060 16 6 -0.000000070 0.000000391 0.000000204 17 6 -0.000000095 0.000000265 0.000000148 18 6 -0.000000054 0.000000001 -0.000000555 19 6 -0.000000364 -0.000001814 -0.000000886 20 6 -0.000000221 -0.000000539 -0.000000253 21 6 -0.000000152 -0.000000741 -0.000000400 22 6 -0.000000219 -0.000001087 -0.000000533 23 6 -0.000000275 -0.000001365 -0.000000828 24 6 -0.000000444 -0.000001159 -0.000000706 25 6 -0.000000520 -0.000000623 -0.000000562 26 6 0.000000007 0.000000554 0.000000311 27 6 -0.000000079 0.000000334 -0.000000025 28 6 -0.000000044 0.000000576 -0.000000116 29 6 -0.000000076 0.000000927 0.000000475 30 6 0.000000199 0.000001115 0.000000514 31 6 0.000000015 0.000001077 0.000000377 32 1 0.000001025 -0.000001162 0.000000191 33 1 0.000000915 0.000000195 0.000000722 34 1 -0.000000166 -0.000000123 -0.000000101 35 1 0.000000002 0.000001013 0.000000364 36 1 -0.000000053 0.000000241 0.000000040 37 1 0.000000062 -0.000000561 -0.000000179 38 1 -0.000000056 -0.000001288 -0.000000495 39 1 -0.000000635 -0.000001295 -0.000000911 40 1 -0.000000541 -0.000000577 -0.000000574 41 1 -0.000000271 0.000000045 -0.000000115 42 1 -0.000000046 0.000001097 0.000000410 43 1 0.000000316 0.000001425 0.000000754 44 1 0.000000591 0.000000463 0.000000537 45 1 0.000000505 0.000000033 0.000000412 46 1 -0.000000774 0.000000557 -0.000000276 47 1 -0.000000794 0.000001045 -0.000000049 48 1 -0.000000651 0.000001059 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000099 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 62 DE= -1.86D-11 DEPred=-1.27D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00163 0.00239 0.00305 0.00383 0.00793 Eigenvalues --- 0.00886 0.01030 0.01431 0.01527 0.01660 Eigenvalues --- 0.01821 0.01903 0.02039 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02232 Eigenvalues --- 0.02236 0.02242 0.02261 0.02266 0.02273 Eigenvalues --- 0.02290 0.02296 0.02300 0.02336 0.02371 Eigenvalues --- 0.02504 0.02522 0.02556 0.03208 0.04376 Eigenvalues --- 0.04646 0.04973 0.05192 0.05473 0.05532 Eigenvalues --- 0.05615 0.05990 0.06746 0.06782 0.07224 Eigenvalues --- 0.07548 0.08443 0.08556 0.09533 0.12635 Eigenvalues --- 0.15452 0.15812 0.15862 0.15990 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16017 Eigenvalues --- 0.16022 0.16137 0.16312 0.17287 0.17548 Eigenvalues --- 0.18720 0.19456 0.21197 0.22034 0.22289 Eigenvalues --- 0.22604 0.23029 0.23357 0.23440 0.23714 Eigenvalues --- 0.24182 0.24501 0.24806 0.24979 0.24996 Eigenvalues --- 0.25109 0.25610 0.25809 0.26096 0.26920 Eigenvalues --- 0.27775 0.29485 0.29769 0.30266 0.30695 Eigenvalues --- 0.32001 0.33081 0.34026 0.34579 0.34674 Eigenvalues --- 0.34713 0.34948 0.34969 0.35093 0.35501 Eigenvalues --- 0.35544 0.35569 0.35598 0.35623 0.35687 Eigenvalues --- 0.35812 0.35942 0.36035 0.36268 0.36421 Eigenvalues --- 0.39015 0.40537 0.40880 0.42503 0.42775 Eigenvalues --- 0.43325 0.43785 0.46094 0.46178 0.46906 Eigenvalues --- 0.47078 0.47285 0.47527 0.47622 0.47950 Eigenvalues --- 0.48421 0.48634 0.50399 0.51830 0.52235 Eigenvalues --- 0.52816 0.53261 0.54021 0.56257 0.60096 Eigenvalues --- 0.65565 0.67025 1.30809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.69888426D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.062470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926424 6.673673 2 9 0 -1.989188 10.819255 2.821689 3 9 0 2.367815 9.375964 -0.054684 4 8 0 1.084457 8.418375 4.470081 5 7 0 1.125830 11.197553 5.089226 6 7 0 2.143355 10.918530 5.935418 7 7 0 2.702017 12.623215 4.566718 8 7 0 -0.492367 7.381516 6.489989 9 7 0 3.769348 4.254694 11.990054 10 6 0 3.060311 11.796707 5.583434 11 6 0 1.480096 12.213172 4.284131 12 6 0 -0.101814 10.427953 5.115950 13 6 0 -0.055075 9.191353 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369019 7.117976 3.443993 16 6 0 -1.478380 7.879588 5.803376 17 6 0 -2.193866 7.228645 8.034173 18 6 0 -0.874552 7.012710 7.765494 19 6 0 2.985409 4.722487 11.278580 20 6 0 0.121005 6.429782 8.682258 21 6 0 -0.114475 6.371318 10.060174 22 6 0 0.818216 5.810008 10.914141 23 6 0 2.013891 5.301820 10.397223 24 6 0 2.264410 5.361839 9.023742 25 6 0 1.322467 5.922326 8.177960 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179055 9.294861 1.966310 28 6 0 1.283543 9.734264 0.658468 29 6 0 0.320781 10.524761 0.057937 30 6 0 -0.791020 10.885644 0.808395 31 6 0 -0.892834 10.445729 2.114720 32 1 0 4.018901 11.848097 6.080583 33 1 0 0.824956 12.618493 3.526692 34 1 0 0.912619 7.973318 5.323015 35 1 0 -2.207694 8.974838 4.140722 36 1 0 -2.744133 7.002846 8.934782 37 1 0 -1.027564 6.782082 10.475294 38 1 0 0.628876 5.770794 11.980390 39 1 0 3.191678 4.967647 8.624574 40 1 0 1.511224 5.963491 7.112510 41 1 0 1.954042 8.677392 2.399042 42 1 0 0.441164 10.847259 -0.969012 43 1 0 -1.579466 11.502614 0.394524 44 1 0 -0.929760 11.081036 4.841461 45 1 0 -0.239955 10.104689 6.146943 46 1 0 -0.486921 6.499187 3.616894 47 1 0 -2.260028 6.514181 3.627458 48 1 0 -1.377307 7.427937 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917740 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482049 3.871455 5.596474 2.847610 0.000000 6 N 5.977194 5.175237 6.189605 3.085328 1.352499 7 N 7.665679 5.320413 5.658063 4.506274 2.188582 8 N 2.551362 5.245469 7.415606 2.764323 4.375253 9 N 9.342020 12.661482 13.163109 9.005269 10.139671 10 C 7.254647 5.837815 6.174781 4.068990 2.084573 11 C 6.630345 4.014682 5.259573 3.819894 1.343563 12 C 4.117897 2.996487 5.825908 2.421320 1.449174 13 C 4.045198 2.869706 4.882109 1.407237 2.499300 14 C 2.847116 2.994431 5.875229 2.438847 3.849290 15 C 3.697771 3.804121 5.594924 2.960310 5.057075 16 C 1.734566 4.218178 7.165838 2.938725 4.277945 17 C 1.718387 6.332800 9.531502 4.986544 5.953598 18 C 2.540037 6.338249 8.789374 4.083302 5.355077 19 C 8.187406 11.551459 12.266994 7.976771 9.148368 20 C 3.984808 7.620148 9.490116 4.756593 6.054023 21 C 4.699681 8.700251 10.839743 6.072646 7.038554 22 C 6.072287 9.922795 11.637544 6.957038 7.940398 23 C 6.758193 10.190948 11.223470 6.760752 7.982678 24 C 6.291555 9.292037 9.926818 5.609860 7.129681 25 C 4.977350 7.977255 8.988704 4.476078 6.116124 26 C 5.273590 2.369995 3.620765 2.360585 3.012923 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668801 29 C 7.835931 3.614001 2.350057 4.948442 5.139515 30 C 6.923996 2.343793 3.605867 4.797164 4.700757 31 C 5.610634 1.356952 4.059869 3.683418 3.672591 32 H 8.042951 6.912021 6.817553 4.792459 3.126637 33 H 6.810441 3.413750 5.071554 4.312576 2.133332 34 H 4.118742 4.772470 5.744968 0.977292 3.239723 35 H 2.847545 2.278040 6.220741 3.355054 4.117341 36 H 2.453638 7.246021 10.610099 6.049412 6.881895 37 H 4.423388 8.706386 11.363858 6.572722 7.289940 38 H 6.768910 10.780678 12.683224 7.976339 8.785490 39 H 7.115219 9.734278 9.769419 5.797217 7.455076 40 H 4.919304 7.364949 7.984197 3.631944 5.624732 41 H 6.569801 4.507247 2.584567 2.261077 3.778126 42 H 8.867534 4.502978 2.590885 5.991413 6.106858 43 H 7.360229 2.554600 4.506157 5.763608 5.426961 44 H 4.183802 2.295734 6.144388 3.359279 2.073743 45 H 3.538309 3.824622 6.766955 2.722056 2.044135 46 H 4.193661 4.642429 5.468624 2.623059 5.181059 47 H 3.433578 4.388198 6.570000 3.939740 5.961105 48 H 4.592877 3.472054 4.882127 3.366871 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432609 0.000000 9 N 9.149273 11.237316 7.628234 0.000000 10 C 1.317533 1.358382 5.739100 9.921163 0.000000 11 C 2.200627 1.319500 5.665802 11.311910 2.087752 12 C 2.439872 3.603095 3.364713 10.017401 3.477220 13 C 3.301298 4.419158 2.967136 9.999876 4.296952 14 C 4.615488 5.900659 2.476433 10.045380 5.733947 15 C 5.743533 6.938407 3.180576 10.374794 6.788718 16 C 4.729648 6.442595 1.300666 8.885577 5.999326 17 C 6.068897 8.068104 2.302819 7.749407 7.381036 18 C 5.264254 7.382532 1.381664 6.857067 6.567432 19 C 8.224925 10.370675 6.488141 1.157405 9.082119 20 C 5.637720 7.871334 2.467401 5.383580 6.859017 21 C 6.541296 8.786177 3.729548 4.825828 7.717209 22 C 7.255390 9.500436 4.874463 3.505107 8.323701 23 C 7.174391 9.384621 5.086545 2.591374 8.151755 24 C 6.358397 8.531362 4.254271 3.505655 7.340075 25 C 5.537591 7.736028 2.876126 4.827037 6.652820 26 C 4.023000 4.375546 4.426775 11.337373 4.657859 27 C 4.395452 4.489931 5.188276 11.514702 4.783508 28 C 5.476127 5.062857 6.534211 12.830033 5.627244 29 C 6.166167 5.513882 7.205032 13.913367 6.297142 30 C 5.907454 5.417144 6.681962 13.776646 6.201918 31 C 4.903031 4.865869 5.356562 12.553369 5.429961 32 H 2.098294 2.150995 6.361564 9.625170 1.081061 33 H 3.229553 2.145934 6.159740 12.257695 3.146797 34 H 3.250234 5.039391 1.919907 8.150981 4.393029 35 H 5.092200 6.131670 3.316636 10.936947 6.147864 36 H 6.943797 8.962649 3.345273 7.701459 8.240401 37 H 6.911976 9.107133 4.065515 5.629614 8.110948 38 H 8.082978 10.306121 5.830619 3.487293 9.118363 39 H 6.613891 8.678346 4.894427 3.488332 7.476755 40 H 5.132012 7.228483 2.532332 5.639995 6.226087 41 H 4.191001 4.563748 4.939641 10.716487 4.592854 42 H 7.111517 6.237770 8.277653 14.915633 7.120107 43 H 6.700899 6.082272 7.437736 14.683272 6.966980 44 H 3.266066 3.955199 4.073745 10.944539 4.121089 45 H 2.527301 4.182736 2.756277 9.189064 3.751296 46 H 5.641320 6.969591 3.005530 9.657297 6.671870 47 H 6.641894 7.926184 3.474331 10.554225 7.748350 48 H 6.090519 6.952426 4.187090 11.338867 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976853 2.526393 1.506939 2.481673 17 C 7.239221 4.809187 4.825263 3.916772 4.665016 18 C 6.686483 4.391024 4.274988 3.672852 4.350971 19 C 10.358506 8.947698 8.922363 8.919752 9.277940 20 C 7.391769 5.362236 5.284863 4.937153 5.489372 21 C 8.368548 6.395452 6.521918 6.142963 6.775340 22 C 9.240976 7.469330 7.586042 7.340182 7.892901 23 C 9.242381 7.658021 7.620101 7.538594 7.942915 24 C 8.367785 6.821684 6.596163 6.599913 6.886176 25 C 7.400101 5.630733 5.345070 5.240329 5.575313 26 C 3.313171 2.515603 1.525463 2.537329 2.997995 27 C 3.738912 3.583959 2.536365 3.621037 3.662656 28 C 4.396482 4.719064 3.806066 4.763655 4.651902 29 C 4.696324 5.076559 4.348409 5.118542 5.091854 30 C 4.359019 4.386288 3.844260 4.417085 4.634197 31 C 3.668923 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221944 6.637958 7.639066 33 H 1.080374 2.860613 3.598088 4.874938 5.922503 34 H 4.402007 2.664054 1.930563 2.481864 3.077044 35 H 4.909904 2.738128 2.163833 1.091722 2.153310 36 H 8.162117 5.770328 5.884797 4.952559 5.661533 37 H 8.609041 6.547668 6.810586 6.305275 7.047596 38 H 10.072796 8.327279 8.545049 8.269003 8.869981 39 H 8.617807 7.278220 6.938118 7.076295 7.229267 40 H 6.859971 5.149715 4.633942 4.619294 4.804857 41 H 4.034839 3.830483 2.733434 3.865116 3.816600 42 H 5.526356 6.123512 5.431217 6.168415 6.054661 43 H 4.999485 5.062629 4.689744 5.088637 5.344959 44 H 2.720249 1.089659 2.184908 2.813069 4.225128 45 H 3.297627 1.089279 2.176735 2.737724 4.183441 46 H 6.079801 4.222639 2.784074 2.169349 1.091280 47 H 6.848229 4.710744 3.511995 2.171219 1.091845 48 H 5.884018 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288422 6.767349 27 C 4.877298 7.243260 6.561711 10.530333 7.377812 28 C 6.126836 8.530623 7.910376 11.865961 8.755130 29 C 6.576016 8.989336 8.553932 12.910053 9.549224 30 C 5.870152 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479225 7.764551 32 H 6.785721 7.984631 7.082780 8.880406 7.163829 33 H 5.739850 7.647296 7.230531 11.274141 8.085515 34 H 2.440575 4.189889 3.175288 7.094584 3.780697 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784572 4.022159 2.686851 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775029 6.920302 42 H 7.639173 10.054605 9.629458 13.928012 10.619021 43 H 6.510931 8.775450 8.659523 13.611425 9.864672 44 H 3.387556 5.160648 5.010418 9.858813 6.122907 45 H 2.569593 3.956139 3.547218 8.105848 4.479180 46 H 2.769332 4.791464 4.198195 8.597393 5.102186 47 H 2.685131 4.464748 4.392199 9.447986 5.588152 48 H 3.436935 5.698754 5.407207 10.257776 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025836 7.925228 6.718585 27 C 8.702354 9.609272 9.365982 8.151933 7.069594 28 C 10.082457 10.990685 10.724892 9.489890 8.430608 29 C 10.839063 11.846244 11.706688 10.527066 9.387255 30 C 10.316602 11.422690 11.445184 10.360503 9.133009 31 C 8.963086 10.091948 10.173922 9.140499 7.882361 32 H 7.932027 8.370555 8.093651 7.335664 6.839920 33 H 9.088241 10.046389 10.107001 9.216758 8.168260 34 H 5.105096 5.995792 5.839288 4.726790 3.539104 35 H 6.797043 8.065450 8.393845 7.543034 6.170831 36 H 2.929239 4.246299 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263758 9.056429 8.681530 7.414571 6.433130 42 H 11.915776 12.912219 12.744279 11.544227 10.425869 43 H 11.040887 12.199057 12.305122 11.267116 10.007132 44 H 7.076800 8.229009 8.539959 7.771963 6.543473 45 H 5.409915 6.503091 6.797959 6.086251 4.904931 46 H 6.455302 7.445010 7.325340 6.172308 4.940645 47 H 6.782598 7.941485 8.097278 7.135707 5.821651 48 H 7.837346 8.942427 8.944955 7.838028 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626309 5.613465 6.430381 7.190242 7.201224 33 H 3.165539 3.688727 4.093383 4.082911 3.606006 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308994 8.318914 9.601051 10.029753 9.215690 37 H 8.331533 9.142540 10.508409 11.151099 10.504481 38 H 10.046118 10.630313 12.013476 12.839004 12.368965 39 H 8.149192 8.191943 9.477366 10.607113 10.581930 40 H 5.904994 6.139360 7.478317 8.484653 8.322848 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920360 4.975480 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649068 4.727848 5.433581 5.217389 47 H 4.007877 4.724287 5.633891 5.957080 5.405071 48 H 2.671971 3.194766 3.927385 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466826 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434595 5.023625 4.981175 0.000000 35 H 2.827908 7.126651 4.780190 3.483850 0.000000 36 H 7.860916 8.795541 8.574458 5.230537 5.211480 37 H 9.129056 8.393140 9.261674 5.632880 6.806445 38 H 11.022798 9.123246 10.880922 7.017996 8.931541 39 H 9.437734 7.382194 9.493431 5.012831 8.081815 40 H 7.130768 6.479345 7.590659 2.756815 5.632946 41 H 3.363415 5.279276 4.251906 3.182750 4.521280 42 H 3.383811 7.968605 4.847258 6.933354 6.052420 43 H 2.132497 7.987010 4.103280 6.554116 4.562709 44 H 2.800018 5.158784 2.677951 3.644744 2.561292 45 H 4.098949 4.602361 3.784041 2.559302 3.028776 46 H 4.242226 7.415054 6.258998 2.653794 3.060115 47 H 4.428845 8.596129 6.840315 3.881969 2.514163 48 H 3.069509 7.887976 5.750335 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292301 4.950952 2.470217 0.000000 41 H 8.221487 8.815215 10.099832 7.351952 5.456934 42 H 11.091021 12.233354 13.910167 11.583266 9.503011 43 H 9.723186 11.144951 13.113460 11.541375 9.239349 44 H 6.056307 7.087358 9.032847 8.286841 6.107809 45 H 4.864605 5.513136 7.318922 6.656123 4.598746 46 H 5.799018 6.885490 8.468980 6.399576 4.061882 47 H 5.351713 6.963016 8.869603 7.555398 5.164415 48 H 6.691916 8.110871 9.929651 8.105680 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490851 6.387300 6.050752 4.763298 4.411552 47 H 4.893555 6.870192 5.983267 4.909132 4.829104 48 H 3.557953 5.131633 4.544970 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516220881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000021 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000100 0.000000702 0.000000193 2 9 0.000000324 0.000001098 0.000000643 3 9 -0.000000422 0.000000427 -0.000000048 4 8 -0.000000226 0.000000002 -0.000000069 5 7 0.000000658 -0.000000178 0.000000398 6 7 0.000000742 -0.000000532 0.000000218 7 7 0.000001032 -0.000000474 0.000000480 8 7 -0.000000136 -0.000000098 0.000000050 9 7 -0.000000510 -0.000002093 -0.000001158 10 6 0.000000878 -0.000000876 0.000000343 11 6 0.000001040 -0.000000060 0.000000433 12 6 0.000000395 0.000000054 0.000000426 13 6 0.000000203 0.000000518 0.000000090 14 6 -0.000000219 0.000000505 0.000000190 15 6 -0.000000512 0.000000865 -0.000000055 16 6 -0.000000433 0.000000630 -0.000000017 17 6 -0.000000087 0.000000267 0.000000104 18 6 -0.000000084 -0.000000048 -0.000000259 19 6 -0.000000297 -0.000001828 -0.000000852 20 6 -0.000000230 -0.000000519 -0.000000299 21 6 -0.000000080 -0.000000667 -0.000000410 22 6 -0.000000130 -0.000001108 -0.000000520 23 6 -0.000000460 -0.000001294 -0.000000771 24 6 -0.000000487 -0.000001164 -0.000000812 25 6 -0.000000489 -0.000000748 -0.000000545 26 6 0.000000006 0.000000502 0.000000240 27 6 -0.000000241 0.000000409 0.000000061 28 6 -0.000000081 0.000000519 0.000000119 29 6 -0.000000063 0.000000962 0.000000348 30 6 0.000000134 0.000001143 0.000000516 31 6 0.000000235 0.000000908 0.000000577 32 1 0.000000980 -0.000001125 0.000000157 33 1 0.000000896 0.000000196 0.000000638 34 1 -0.000000155 -0.000000135 -0.000000182 35 1 -0.000000039 0.000000936 0.000000336 36 1 -0.000000032 0.000000239 0.000000063 37 1 0.000000056 -0.000000497 -0.000000163 38 1 -0.000000034 -0.000001240 -0.000000524 39 1 -0.000000643 -0.000001360 -0.000000919 40 1 -0.000000553 -0.000000606 -0.000000586 41 1 -0.000000287 0.000000090 -0.000000155 42 1 -0.000000055 0.000001106 0.000000388 43 1 0.000000277 0.000001433 0.000000717 44 1 0.000000682 0.000000482 0.000000601 45 1 0.000000578 0.000000040 0.000000336 46 1 -0.000000804 0.000000553 -0.000000283 47 1 -0.000000785 0.000001039 -0.000000064 48 1 -0.000000642 0.000001027 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000033 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= 7.73D-12 DEPred=-8.06D-11 R=-9.59D-02 Trust test=-9.59D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00278 0.00317 0.00382 0.00728 Eigenvalues --- 0.00878 0.01018 0.01450 0.01506 0.01650 Eigenvalues --- 0.01820 0.01905 0.02058 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02232 Eigenvalues --- 0.02237 0.02241 0.02261 0.02266 0.02271 Eigenvalues --- 0.02286 0.02296 0.02303 0.02331 0.02374 Eigenvalues --- 0.02502 0.02527 0.02560 0.03202 0.04383 Eigenvalues --- 0.04637 0.04943 0.05174 0.05471 0.05519 Eigenvalues --- 0.05617 0.06000 0.06668 0.06745 0.07139 Eigenvalues --- 0.07352 0.08399 0.08563 0.09533 0.12651 Eigenvalues --- 0.15245 0.15743 0.15853 0.15985 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16017 Eigenvalues --- 0.16023 0.16145 0.16279 0.17271 0.17310 Eigenvalues --- 0.18719 0.19403 0.21232 0.22031 0.22225 Eigenvalues --- 0.22848 0.23093 0.23282 0.23346 0.23716 Eigenvalues --- 0.24185 0.24534 0.24808 0.24979 0.24993 Eigenvalues --- 0.25091 0.25585 0.25784 0.26064 0.26739 Eigenvalues --- 0.27770 0.29447 0.29629 0.30203 0.30819 Eigenvalues --- 0.31885 0.33097 0.34014 0.34570 0.34659 Eigenvalues --- 0.34710 0.34915 0.34947 0.35105 0.35504 Eigenvalues --- 0.35541 0.35570 0.35594 0.35617 0.35693 Eigenvalues --- 0.35812 0.35945 0.36021 0.36270 0.36381 Eigenvalues --- 0.38834 0.40469 0.41059 0.42518 0.42762 Eigenvalues --- 0.43280 0.43618 0.46012 0.46138 0.46911 Eigenvalues --- 0.47051 0.47279 0.47527 0.47644 0.47962 Eigenvalues --- 0.48391 0.48635 0.50317 0.51738 0.52196 Eigenvalues --- 0.52784 0.53340 0.54031 0.56237 0.60036 Eigenvalues --- 0.65106 0.66905 1.30754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.23092636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85591 0.14409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 -0.00000 0.00000 0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.83632 D7 -2.93514 0.00000 0.00000 0.00000 0.00000 -2.93514 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 -0.00000 0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 -0.00000 -0.00000 -3.11614 D13 0.03453 -0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55921 -0.00000 -0.00000 -0.00000 -0.00000 -1.55921 D15 2.58163 -0.00000 -0.00000 -0.00000 -0.00000 2.58163 D16 0.54201 -0.00000 -0.00000 -0.00000 -0.00000 0.54201 D17 1.55272 -0.00000 -0.00000 -0.00000 -0.00001 1.55271 D18 -0.58963 -0.00000 -0.00000 -0.00000 -0.00001 -0.58964 D19 -2.62925 -0.00000 -0.00000 -0.00000 -0.00001 -2.62926 D20 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 -0.00000 -0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13342 0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 -0.00000 -0.00000 0.00000 -0.00000 -3.12024 D28 0.01303 -0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 0.92709 -0.00000 -0.00000 0.00000 -0.00000 0.92709 D31 3.04217 -0.00000 -0.00000 -0.00000 -0.00000 3.04217 D32 -1.12243 -0.00000 -0.00000 0.00000 -0.00000 -1.12243 D33 3.05284 -0.00000 -0.00000 -0.00000 -0.00000 3.05284 D34 -1.11526 -0.00000 -0.00000 -0.00000 -0.00000 -1.11526 D35 1.00332 -0.00000 -0.00000 -0.00000 -0.00000 1.00332 D36 -1.14006 0.00000 -0.00000 0.00000 -0.00000 -1.14006 D37 0.97503 0.00000 -0.00000 0.00000 -0.00000 0.97503 D38 3.09361 0.00000 -0.00000 0.00000 -0.00000 3.09361 D39 -1.05514 -0.00000 0.00000 -0.00000 0.00000 -1.05514 D40 1.07474 -0.00000 0.00000 -0.00000 0.00000 1.07474 D41 3.14017 -0.00000 0.00000 -0.00000 0.00000 3.14017 D42 3.11858 -0.00000 0.00000 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0.00051 D115 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.179655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926429 6.673675 2 9 0 -1.989190 10.819253 2.821687 3 9 0 2.367816 9.375964 -0.054683 4 8 0 1.084457 8.418379 4.470083 5 7 0 1.125827 11.197555 5.089226 6 7 0 2.143350 10.918535 5.935423 7 7 0 2.702017 12.623214 4.566718 8 7 0 -0.492367 7.381516 6.489989 9 7 0 3.769348 4.254688 11.990050 10 6 0 3.060307 11.796710 5.583440 11 6 0 1.480097 12.213170 4.284128 12 6 0 -0.101816 10.427956 5.115950 13 6 0 -0.055075 9.191355 4.179760 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369016 7.117976 3.443995 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193865 7.228650 8.034175 18 6 0 -0.874551 7.012712 7.765494 19 6 0 2.985410 4.722482 11.278577 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114473 6.371320 10.060174 22 6 0 0.818218 5.810008 10.914140 23 6 0 2.013891 5.301818 10.397221 24 6 0 2.264409 5.361835 9.023739 25 6 0 1.322465 5.922323 8.177958 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179055 9.294861 1.966311 28 6 0 1.283544 9.734263 0.658469 29 6 0 0.320781 10.524759 0.057937 30 6 0 -0.791021 10.885642 0.808393 31 6 0 -0.892834 10.445728 2.114719 32 1 0 4.018895 11.848102 6.080592 33 1 0 0.824961 12.618488 3.526684 34 1 0 0.912618 7.973321 5.323016 35 1 0 -2.207694 8.974837 4.140721 36 1 0 -2.744132 7.002852 8.934784 37 1 0 -1.027561 6.782085 10.475295 38 1 0 0.628880 5.770794 11.980390 39 1 0 3.191676 4.967640 8.624571 40 1 0 1.511221 5.963488 7.112509 41 1 0 1.954043 8.677394 2.399044 42 1 0 0.441165 10.847256 -0.969013 43 1 0 -1.579467 11.502610 0.394522 44 1 0 -0.929762 11.081038 4.841460 45 1 0 -0.239958 10.104692 6.146943 46 1 0 -0.486918 6.499187 3.616897 47 1 0 -2.260025 6.514179 3.627459 48 1 0 -1.377304 7.427936 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917738 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482045 3.871457 5.596474 2.847608 0.000000 6 N 5.977188 5.175238 6.189611 3.085330 1.352499 7 N 7.665675 5.320416 5.658062 4.506271 2.188582 8 N 2.551362 5.245469 7.415605 2.764323 4.375254 9 N 9.342020 12.661483 13.163105 9.005269 10.139674 10 C 7.254642 5.837817 6.174786 4.068989 2.084573 11 C 6.630343 4.014684 5.259569 3.819889 1.343563 12 C 4.117894 2.996487 5.825908 2.421319 1.449174 13 C 4.045197 2.869706 4.882108 1.407237 2.499300 14 C 2.847116 2.994431 5.875229 2.438847 3.849290 15 C 3.697773 3.804121 5.594923 2.960310 5.057074 16 C 1.734566 4.218178 7.165837 2.938724 4.277944 17 C 1.718387 6.332800 9.531501 4.986542 5.953595 18 C 2.540037 6.338250 8.789373 4.083301 5.355076 19 C 8.187407 11.551461 12.266992 7.976770 9.148371 20 C 3.984808 7.620149 9.490114 4.756593 6.054024 21 C 4.699681 8.700252 10.839741 6.072644 7.038553 22 C 6.072287 9.922796 11.637542 6.957037 7.940398 23 C 6.758193 10.190950 11.223467 6.760752 7.982680 24 C 6.291554 9.292038 9.926816 5.609860 7.129684 25 C 4.977350 7.977256 8.988702 4.476079 6.116127 26 C 5.273589 2.369995 3.620765 2.360584 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139516 30 C 6.923995 2.343793 3.605867 4.797163 4.700758 31 C 5.610633 1.356952 4.059869 3.683418 3.672592 32 H 8.042944 6.912024 6.817560 4.792459 3.126637 33 H 6.810441 3.413753 5.071543 4.312570 2.133332 34 H 4.118741 4.772470 5.744967 0.977292 3.239723 35 H 2.847545 2.278040 6.220740 3.355054 4.117342 36 H 2.453638 7.246020 10.610098 6.049410 6.881892 37 H 4.423389 8.706387 11.363856 6.572720 7.289938 38 H 6.768911 10.780680 12.683221 7.976338 8.785490 39 H 7.115218 9.734279 9.769416 5.797218 7.455081 40 H 4.919304 7.364949 7.984195 3.631946 5.624737 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106859 43 H 7.360228 2.554600 4.506157 5.763608 5.426963 44 H 4.183800 2.295735 6.144388 3.359279 2.073744 45 H 3.538304 3.824622 6.766956 2.722056 2.044134 46 H 4.193663 4.642429 5.468624 2.623059 5.181058 47 H 3.433582 4.388198 6.569999 3.939740 5.961104 48 H 4.592880 3.472055 4.882126 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432608 0.000000 9 N 9.149275 11.237316 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921164 0.000000 11 C 2.200627 1.319500 5.665802 11.311911 2.087752 12 C 2.439872 3.603095 3.364715 10.017405 3.477220 13 C 3.301300 4.419157 2.967137 9.999877 4.296952 14 C 4.615488 5.900659 2.476433 10.045379 5.733947 15 C 5.743534 6.938405 3.180573 10.374790 6.788717 16 C 4.729646 6.442594 1.300667 8.885577 5.999324 17 C 6.068892 8.068100 2.302819 7.749407 7.381030 18 C 5.264251 7.382529 1.381664 6.857067 6.567428 19 C 8.224927 10.370676 6.488141 1.157405 9.082120 20 C 5.637719 7.871332 2.467401 5.383580 6.859014 21 C 6.541292 8.786174 3.729548 4.825828 7.717204 22 C 7.255388 9.500434 4.874463 3.505107 8.323698 23 C 7.174393 9.384621 5.086545 2.591374 8.151755 24 C 6.358402 8.531363 4.254271 3.505655 7.340077 25 C 5.537594 7.736029 2.876126 4.827037 6.652822 26 C 4.023003 4.375545 4.426775 11.337372 4.657861 27 C 4.395456 4.489929 5.188276 11.514700 4.783511 28 C 5.476132 5.062857 6.534210 12.830031 5.627248 29 C 6.166171 5.513884 7.205031 13.913365 6.297146 30 C 5.907457 5.417147 6.681962 13.776646 6.201922 31 C 4.903034 4.865871 5.356562 12.553370 5.429963 32 H 2.098294 2.150995 6.361563 9.625171 1.081061 33 H 3.229553 2.145934 6.159740 12.257697 3.146797 34 H 3.250236 5.039389 1.919907 8.150980 4.393028 35 H 5.092200 6.131671 3.316636 10.936947 6.147865 36 H 6.943790 8.962645 3.345273 7.701460 8.240394 37 H 6.911970 9.107129 4.065515 5.629614 8.110941 38 H 8.082974 10.306118 5.830619 3.487294 9.118359 39 H 6.613898 8.678349 4.894426 3.488332 7.476760 40 H 5.132018 7.228485 2.532331 5.639996 6.226091 41 H 4.191006 4.563745 4.939640 10.716485 4.592856 42 H 7.111522 6.237772 8.277653 14.915631 7.120112 43 H 6.700903 6.082276 7.437736 14.683272 6.966984 44 H 3.266065 3.955200 4.073748 10.944544 4.121088 45 H 2.527298 4.182736 2.756280 9.189069 3.751294 46 H 5.641321 6.969588 3.005527 9.657291 6.671869 47 H 6.641894 7.926182 3.474329 10.554220 7.748349 48 H 6.090520 6.952424 4.187088 11.338862 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391019 1.551714 0.000000 14 C 4.799090 2.544425 1.563223 0.000000 15 C 5.897820 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506939 2.481673 17 C 7.239219 4.809186 4.825262 3.916772 4.665017 18 C 6.686482 4.391025 4.274988 3.672852 4.350969 19 C 10.358508 8.947702 8.922364 8.919751 9.277936 20 C 7.391769 5.362237 5.284863 4.937152 5.489369 21 C 8.368547 6.395453 6.521918 6.142963 6.775338 22 C 9.240976 7.469332 7.586042 7.340181 7.892899 23 C 9.242382 7.658024 7.620101 7.538593 7.942911 24 C 8.367786 6.821687 6.596163 6.599912 6.886171 25 C 7.400102 5.630737 5.345071 5.240328 5.575309 26 C 3.313168 2.515603 1.525463 2.537329 2.997995 27 C 3.738908 3.583959 2.536365 3.621036 3.662656 28 C 4.396478 4.719064 3.806066 4.763654 4.651901 29 C 4.696323 5.076559 4.348409 5.118542 5.091853 30 C 4.359019 4.386288 3.844260 4.417085 4.634197 31 C 3.668923 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637958 7.639066 33 H 1.080374 2.860614 3.598084 4.874936 5.922500 34 H 4.402004 2.664054 1.930563 2.481864 3.077042 35 H 4.909906 2.738129 2.163833 1.091722 2.153310 36 H 8.162115 5.770326 5.884796 4.952559 5.661534 37 H 8.609040 6.547668 6.810585 6.305275 7.047595 38 H 10.072796 8.327281 8.545049 8.269003 8.869979 39 H 8.617810 7.278224 6.938120 7.076294 7.229261 40 H 6.859973 5.149719 4.633943 4.619293 4.804852 41 H 4.034833 3.830483 2.733434 3.865116 3.816599 42 H 5.526354 6.123513 5.431217 6.168415 6.054661 43 H 4.999487 5.062630 4.689744 5.088638 5.344960 44 H 2.720251 1.089659 2.184909 2.813071 4.225129 45 H 3.297628 1.089279 2.176735 2.737724 4.183441 46 H 6.079798 4.222639 2.784074 2.169349 1.091280 47 H 6.848228 4.710744 3.511995 2.171219 1.091845 48 H 5.884016 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288422 6.767349 27 C 4.877298 7.243259 6.561710 10.530331 7.377811 28 C 6.126836 8.530622 7.910375 11.865959 8.755129 29 C 6.576016 8.989336 8.553931 12.910051 9.549223 30 C 5.870151 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479225 7.764551 32 H 6.785718 7.984624 7.082776 8.880405 7.163825 33 H 5.739849 7.647296 7.230531 11.274142 8.085516 34 H 2.440574 4.189887 3.175287 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673275 3.401500 40 H 3.784571 4.022159 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290540 9.775026 6.920300 42 H 7.639172 10.054605 9.629457 13.928011 10.619020 43 H 6.510930 8.775450 8.659523 13.611425 9.864672 44 H 3.387557 5.160648 5.010420 9.858817 6.122909 45 H 2.569593 3.956137 3.547219 8.105853 4.479183 46 H 2.769332 4.791464 4.198193 8.597388 5.102183 47 H 2.685131 4.464750 4.392198 9.447982 5.588150 48 H 3.436935 5.698754 5.407206 10.257771 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025835 7.925228 6.718585 27 C 8.702353 9.609270 9.365981 8.151932 7.069593 28 C 10.082456 10.990683 10.724890 9.489888 8.430606 29 C 10.839062 11.846243 11.706687 10.527065 9.387254 30 C 10.316602 11.422690 11.445184 10.360502 9.133008 31 C 8.963086 10.091948 10.173923 9.140499 7.882361 32 H 7.932021 8.370550 8.093650 7.335666 6.839922 33 H 9.088242 10.046390 10.107002 9.216759 8.168261 34 H 5.105095 5.995791 5.839288 4.726791 3.539104 35 H 6.797044 8.065451 8.393845 7.543034 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263755 9.056427 8.681527 7.414569 6.433129 42 H 11.915775 12.912218 12.744277 11.544226 10.425868 43 H 11.040887 12.199057 12.305122 11.267116 10.007132 44 H 7.076802 8.229012 8.539963 7.771967 6.543477 45 H 5.409917 6.503093 6.797963 6.086256 4.904936 46 H 6.455299 7.445005 7.325334 6.172302 4.940639 47 H 6.782597 7.941483 8.097274 7.135702 5.821647 48 H 7.837344 8.942424 8.944951 7.838023 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626312 5.613470 6.430388 7.190248 7.201229 33 H 3.165533 3.688718 4.093374 4.082904 3.606003 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308993 8.318913 9.601051 10.029753 9.215689 37 H 8.331533 9.142538 10.508408 11.151098 10.504481 38 H 10.046117 10.630311 12.013474 12.839003 12.368965 39 H 8.149193 8.191942 9.477365 10.607112 10.581930 40 H 5.904994 6.139360 7.478316 8.484652 8.322847 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920360 4.975480 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649068 4.727848 5.433581 5.217390 47 H 4.007877 4.724286 5.633890 5.957079 5.405071 48 H 2.671970 3.194764 3.927384 4.236569 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466830 0.000000 33 H 3.108915 4.161388 0.000000 34 H 4.434594 5.023625 4.981172 0.000000 35 H 2.827907 7.126652 4.780191 3.483849 0.000000 36 H 7.860915 8.795532 8.574458 5.230535 5.211481 37 H 9.129056 8.393131 9.261675 5.632878 6.806446 38 H 11.022798 9.123239 10.880923 7.017995 8.931542 39 H 9.437735 7.382200 9.493432 5.012832 8.081815 40 H 7.130768 6.479349 7.590660 2.756816 5.632945 41 H 3.363415 5.279280 4.251896 3.182749 4.521279 42 H 3.383811 7.968612 4.847252 6.933354 6.052419 43 H 2.132497 7.987015 4.103279 6.554115 4.562709 44 H 2.800018 5.158783 2.677955 3.644745 2.561294 45 H 4.098949 4.602359 3.784043 2.559303 3.028776 46 H 4.242227 7.415054 6.258994 2.653792 3.060115 47 H 4.428845 8.596128 6.840312 3.881967 2.514162 48 H 3.069509 7.887976 5.750330 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470217 0.000000 41 H 8.221486 8.815213 10.099829 7.351951 5.456933 42 H 11.091021 12.233353 13.910166 11.583265 9.503010 43 H 9.723186 11.144952 13.113460 11.541375 9.239349 44 H 6.056306 7.087359 9.032850 8.286846 6.107813 45 H 4.864602 5.513136 7.318924 6.656129 4.598752 46 H 5.799018 6.885488 8.468977 6.399569 4.061875 47 H 5.351715 6.963016 8.869602 7.555392 5.164409 48 H 6.691918 8.110870 9.929648 8.105674 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490851 6.387300 6.050753 4.763299 4.411551 47 H 4.893554 6.870191 5.983267 4.909134 4.829104 48 H 3.557951 5.131632 4.544970 4.417825 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517238648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3154 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3610 3356. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000703 0.000000203 2 9 0.000000317 0.000001128 0.000000678 3 9 -0.000000395 0.000000411 -0.000000072 4 8 -0.000000202 -0.000000010 -0.000000090 5 7 0.000000669 -0.000000309 0.000000422 6 7 0.000000794 -0.000000566 0.000000108 7 7 0.000001113 -0.000000509 0.000000503 8 7 -0.000000200 -0.000000009 0.000000118 9 7 -0.000000489 -0.000002086 -0.000001133 10 6 0.000000893 -0.000000823 0.000000298 11 6 0.000000891 0.000000062 0.000000587 12 6 0.000000431 0.000000110 0.000000367 13 6 0.000000159 0.000000443 0.000000111 14 6 -0.000000156 0.000000625 0.000000130 15 6 -0.000000585 0.000000830 -0.000000070 16 6 -0.000000234 0.000000493 0.000000094 17 6 -0.000000001 0.000000214 0.000000077 18 6 -0.000000050 -0.000000061 -0.000000309 19 6 -0.000000341 -0.000001820 -0.000000894 20 6 -0.000000258 -0.000000499 -0.000000362 21 6 -0.000000078 -0.000000706 -0.000000426 22 6 -0.000000192 -0.000001093 -0.000000502 23 6 -0.000000403 -0.000001312 -0.000000752 24 6 -0.000000485 -0.000001140 -0.000000843 25 6 -0.000000513 -0.000000707 -0.000000539 26 6 0.000000014 0.000000520 0.000000221 27 6 -0.000000249 0.000000399 0.000000067 28 6 -0.000000139 0.000000545 0.000000132 29 6 -0.000000024 0.000000963 0.000000336 30 6 0.000000123 0.000001162 0.000000534 31 6 0.000000265 0.000000862 0.000000520 32 1 0.000000991 -0.000001145 0.000000147 33 1 0.000000890 0.000000225 0.000000663 34 1 -0.000000165 -0.000000137 -0.000000157 35 1 -0.000000038 0.000000949 0.000000348 36 1 -0.000000061 0.000000243 0.000000067 37 1 0.000000049 -0.000000517 -0.000000150 38 1 -0.000000046 -0.000001250 -0.000000519 39 1 -0.000000620 -0.000001345 -0.000000923 40 1 -0.000000528 -0.000000610 -0.000000556 41 1 -0.000000300 0.000000086 -0.000000164 42 1 -0.000000055 0.000001109 0.000000391 43 1 0.000000276 0.000001443 0.000000727 44 1 0.000000656 0.000000469 0.000000602 45 1 0.000000549 0.000000044 0.000000331 46 1 -0.000000783 0.000000558 -0.000000272 47 1 -0.000000774 0.000001039 -0.000000066 48 1 -0.000000643 0.000001022 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000056 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= -1.68D-11 DEPred=-2.18D-12 R= 7.72D+00 Trust test= 7.72D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00195 0.00238 0.00304 0.00383 0.00757 Eigenvalues --- 0.00874 0.01020 0.01464 0.01511 0.01654 Eigenvalues --- 0.01820 0.01903 0.02044 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02232 Eigenvalues --- 0.02237 0.02241 0.02261 0.02266 0.02271 Eigenvalues --- 0.02288 0.02296 0.02301 0.02337 0.02371 Eigenvalues --- 0.02503 0.02527 0.02557 0.03208 0.04391 Eigenvalues --- 0.04641 0.04946 0.05192 0.05473 0.05523 Eigenvalues --- 0.05613 0.05998 0.06745 0.06762 0.07247 Eigenvalues --- 0.07469 0.08453 0.08554 0.09537 0.12622 Eigenvalues --- 0.15332 0.15801 0.15867 0.15989 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16024 0.16154 0.16271 0.17294 0.17429 Eigenvalues --- 0.18700 0.19436 0.21263 0.22032 0.22296 Eigenvalues --- 0.22754 0.23050 0.23341 0.23398 0.23749 Eigenvalues --- 0.24179 0.24514 0.24807 0.24978 0.24994 Eigenvalues --- 0.25094 0.25601 0.25808 0.26087 0.27088 Eigenvalues --- 0.27851 0.29491 0.29715 0.30236 0.30863 Eigenvalues --- 0.31987 0.33113 0.34003 0.34578 0.34664 Eigenvalues --- 0.34718 0.34933 0.34961 0.35115 0.35507 Eigenvalues --- 0.35542 0.35571 0.35591 0.35617 0.35694 Eigenvalues --- 0.35810 0.35955 0.36033 0.36269 0.36397 Eigenvalues --- 0.38962 0.40533 0.41055 0.42508 0.42785 Eigenvalues --- 0.43351 0.43601 0.46072 0.46232 0.46902 Eigenvalues --- 0.47032 0.47278 0.47532 0.47670 0.48076 Eigenvalues --- 0.48471 0.48647 0.50276 0.51647 0.52203 Eigenvalues --- 0.52823 0.53357 0.54015 0.56347 0.60096 Eigenvalues --- 0.65321 0.66960 1.30884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.13158562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95441130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94768 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.099446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978101 7.926364 6.673648 2 9 0 -1.989166 10.819286 2.821719 3 9 0 2.367789 9.375951 -0.054704 4 8 0 1.084453 8.418337 4.470059 5 7 0 1.125862 11.197524 5.089221 6 7 0 2.143424 10.918464 5.935356 7 7 0 2.702019 12.623220 4.566717 8 7 0 -0.492370 7.381516 6.489989 9 7 0 3.769355 4.254776 11.990097 10 6 0 3.060360 11.796665 5.583378 11 6 0 1.480088 12.213186 4.284162 12 6 0 -0.101782 10.427927 5.115963 13 6 0 -0.055069 9.191337 4.179757 14 6 0 -1.351215 8.339297 4.373912 15 6 0 -1.369051 7.117989 3.443976 16 6 0 -1.478385 7.879573 5.803370 17 6 0 -2.193884 7.228589 8.034151 18 6 0 -0.874562 7.012688 7.765486 19 6 0 2.985413 4.722550 11.278613 20 6 0 0.120998 6.429780 8.682259 21 6 0 -0.114509 6.371281 10.060170 22 6 0 0.818184 5.809992 10.914147 23 6 0 2.013891 5.301861 10.397245 24 6 0 2.264438 5.361914 9.023770 25 6 0 1.322490 5.922380 8.177978 26 6 0 0.069887 9.649340 2.730047 27 6 0 1.179044 9.294848 1.966298 28 6 0 1.283529 9.734261 0.658460 29 6 0 0.320775 10.524780 0.057945 30 6 0 -0.791014 10.885675 0.808415 31 6 0 -0.892824 10.445748 2.114736 32 1 0 4.018971 11.848034 6.080488 33 1 0 0.824914 12.618541 3.526771 34 1 0 0.912620 7.973290 5.323000 35 1 0 -2.207691 8.974856 4.140734 36 1 0 -2.744158 7.002771 8.934750 37 1 0 -1.027623 6.782001 10.475278 38 1 0 0.628824 5.770751 11.980391 39 1 0 3.191730 4.967766 8.624615 40 1 0 1.511269 5.963570 7.112534 41 1 0 1.954025 8.677361 2.399019 42 1 0 0.441156 10.847286 -0.969002 43 1 0 -1.579453 11.502662 0.394557 44 1 0 -0.929730 11.081016 4.841497 45 1 0 -0.239907 10.104651 6.146954 46 1 0 -0.486960 6.499185 3.616863 47 1 0 -2.260068 6.514205 3.627443 48 1 0 -1.377344 7.427962 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917759 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647815 4.234232 4.799736 0.000000 5 N 5.482099 3.871438 5.596470 2.847623 0.000000 6 N 5.977270 5.175218 6.189548 3.085312 1.352499 7 N 7.665727 5.320378 5.658092 4.506319 2.188582 8 N 2.551362 5.245462 7.415611 2.764323 4.375242 9 N 9.342020 12.661458 13.163132 9.005270 10.139620 10 C 7.254717 5.837786 6.174745 4.069003 2.084572 11 C 6.630379 4.014651 5.259627 3.819943 1.343564 12 C 4.117938 2.996487 5.825910 2.421321 1.449174 13 C 4.045215 2.869707 4.882108 1.407236 2.499302 14 C 2.847114 2.994434 5.875227 2.438846 3.849291 15 C 3.697742 3.804123 5.594920 2.960309 5.057077 16 C 1.734567 4.218181 7.165838 2.938728 4.277956 17 C 1.718387 6.332808 9.531505 4.986556 5.953635 18 C 2.540037 6.338246 8.789381 4.083310 5.355085 19 C 8.187407 11.551437 12.267015 7.976772 9.148322 20 C 3.984808 7.620137 9.490128 4.756599 6.054012 21 C 4.699677 8.700245 10.839766 6.072667 7.038571 22 C 6.072285 9.922784 11.637570 6.957056 7.940398 23 C 6.758193 10.190929 11.223488 6.760755 7.982641 24 C 6.291557 9.292013 9.926826 5.609846 7.129613 25 C 4.977353 7.977235 8.988708 4.476061 6.116063 26 C 5.273601 2.369995 3.620765 2.360584 3.012915 27 C 6.427577 3.618454 2.346091 2.654437 3.657273 28 C 7.590288 4.070320 1.346332 4.037274 4.668794 29 C 7.835935 3.614001 2.350057 4.948440 5.139502 30 C 6.924004 2.343793 3.605867 4.797163 4.700740 31 C 5.610646 1.356953 4.059869 3.683418 3.672576 32 H 8.043030 6.911990 6.817491 4.792463 3.126636 33 H 6.810454 3.413717 5.071668 4.312641 2.133333 34 H 4.118757 4.772469 5.744969 0.977292 3.239723 35 H 2.847547 2.278042 6.220739 3.355053 4.117336 36 H 2.453637 7.246030 10.610102 6.049426 6.881941 37 H 4.423383 8.706388 11.363886 6.572755 7.289990 38 H 6.768906 10.780670 12.683256 7.976364 8.785507 39 H 7.115222 9.734248 9.769419 5.797188 7.454979 40 H 4.919311 7.364925 7.984189 3.631903 5.624643 41 H 6.569803 4.507246 2.584567 2.261075 3.778129 42 H 8.867536 4.502978 2.590885 5.991412 6.106844 43 H 7.360238 2.554600 4.506157 5.763607 5.426942 44 H 4.183829 2.295738 6.144401 3.359280 2.073741 45 H 3.538368 3.824631 6.766953 2.722051 2.044137 46 H 4.193633 4.642430 5.468618 2.623057 5.181064 47 H 3.433531 4.388201 6.569997 3.939738 5.961107 48 H 4.592850 3.472055 4.882124 3.366871 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432616 0.000000 9 N 9.149223 11.237287 7.628236 0.000000 10 C 1.317534 1.358382 5.739108 9.921129 0.000000 11 C 2.200627 1.319500 5.665800 11.311872 2.087752 12 C 2.439874 3.603094 3.364688 10.017345 3.477220 13 C 3.301283 4.419174 2.967129 9.999863 4.296950 14 C 4.615487 5.900668 2.476437 10.045388 5.733951 15 C 5.743524 6.938424 3.180599 10.374843 6.788721 16 C 4.729671 6.442614 1.300666 8.885579 5.999351 17 C 6.068967 8.068148 2.302819 7.749406 7.381103 18 C 5.264285 7.382555 1.381665 6.857068 6.567468 19 C 8.224882 10.370653 6.488143 1.157405 9.082093 20 C 5.637728 7.871344 2.467401 5.383581 6.859035 21 C 6.541348 8.786216 3.729550 4.825828 7.717269 22 C 7.255419 9.500462 4.874465 3.505107 8.323743 23 C 7.174361 9.384608 5.086547 2.591374 8.151741 24 C 6.358317 8.531317 4.254272 3.505656 7.340014 25 C 5.537522 7.735992 2.876126 4.827038 6.652771 26 C 4.022964 4.375550 4.426773 11.337367 4.657835 27 C 4.395404 4.489955 5.188279 11.514711 4.783482 28 C 5.476074 5.062871 6.534214 12.830046 5.627206 29 C 6.166117 5.513873 7.205033 13.913371 6.297097 30 C 5.907413 5.417119 6.681961 13.776639 6.201875 31 C 4.902999 4.865849 5.356558 12.553357 5.429927 32 H 2.098294 2.150995 6.361577 9.625141 1.081061 33 H 3.229553 2.145934 6.159734 12.257658 3.146797 34 H 3.250217 5.039421 1.919911 8.150979 4.393037 35 H 5.092199 6.131662 3.316634 10.936943 6.147860 36 H 6.943881 8.962701 3.345274 7.701459 8.240482 37 H 6.912074 9.107204 4.065518 5.629613 8.111050 38 H 8.083032 10.306165 5.830622 3.487293 9.118431 39 H 6.613764 8.678268 4.894426 3.488333 7.476646 40 H 5.131895 7.228416 2.532331 5.639995 6.225993 41 H 4.190954 4.563793 4.939645 10.716504 4.592839 42 H 7.111465 6.237758 8.277655 14.915640 7.120058 43 H 6.700862 6.082234 7.437733 14.683260 6.966933 44 H 3.266073 3.955187 4.073710 10.944470 4.121087 45 H 2.527318 4.182734 2.756243 9.188990 3.751305 46 H 5.641309 6.969622 3.005560 9.657362 6.671878 47 H 6.641890 7.926198 3.474357 10.554285 7.748356 48 H 6.090500 6.952439 4.187110 11.338918 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526134 0.000000 13 C 3.391044 1.551715 0.000000 14 C 4.799099 2.544425 1.563222 0.000000 15 C 5.897842 3.918827 2.562556 1.535152 0.000000 16 C 5.462669 2.976856 2.526395 1.506940 2.481673 17 C 7.239246 4.809207 4.825273 3.916773 4.665006 18 C 6.686491 4.391015 4.274989 3.672854 4.350983 19 C 10.358473 8.947645 8.922351 8.919759 9.277985 20 C 7.391763 5.362208 5.284858 4.937157 5.489397 21 C 8.368563 6.395445 6.521925 6.142968 6.775357 22 C 9.240979 7.469310 7.586045 7.340187 7.892927 23 C 9.242355 7.657974 7.620090 7.538600 7.942956 24 C 8.367736 6.821616 6.596139 6.599919 6.886228 25 C 7.400059 5.630670 5.345047 5.240334 5.575361 26 C 3.313193 2.515604 1.525464 2.537329 2.997995 27 C 3.738960 3.583960 2.536365 3.621035 3.662654 28 C 4.396524 4.719067 3.806066 4.763653 4.651899 29 C 4.696343 5.076562 4.348409 5.118541 5.091851 30 C 4.359015 4.386290 3.844261 4.417085 4.634196 31 C 3.668917 3.103776 2.557282 3.122681 3.614921 32 H 3.131461 4.464036 5.221936 6.637961 7.639064 33 H 1.080374 2.860609 3.598123 4.874948 5.922534 34 H 4.402036 2.664042 1.930560 2.481870 3.077059 35 H 4.909895 2.738127 2.163832 1.091722 2.153310 36 H 8.162147 5.770354 5.884810 4.952558 5.661518 37 H 8.609082 6.547688 6.810605 6.305279 7.047599 38 H 10.072812 8.327271 8.545057 8.269008 8.870001 39 H 8.617735 7.278133 6.938085 7.076302 7.229329 40 H 6.859909 5.149632 4.633905 4.619301 4.804918 41 H 4.034902 3.830484 2.733433 3.865113 3.816597 42 H 5.526373 6.123515 5.431217 6.168414 6.054658 43 H 4.999466 5.062631 4.689745 5.088638 5.344959 44 H 2.720230 1.089659 2.184908 2.813061 4.225122 45 H 3.297619 1.089279 2.176735 2.737729 4.183445 46 H 6.079834 4.222639 2.784073 2.169349 1.091280 47 H 6.848243 4.710744 3.511995 2.171219 1.091845 48 H 5.884038 4.244481 2.834345 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737608 6.605444 5.699667 0.000000 20 C 3.598323 2.533144 1.473565 4.226176 0.000000 21 C 4.717568 3.027132 2.500931 3.716509 1.399115 22 C 5.973059 4.402199 3.771728 2.451988 2.418993 23 C 6.320149 5.196332 4.265705 1.433969 2.792207 24 C 5.542410 4.933605 3.763197 2.452123 2.418947 25 C 4.161042 3.753899 2.487159 3.717370 1.398334 26 C 3.869694 6.254455 5.761906 10.288417 6.767349 27 C 4.877299 7.243266 6.561716 10.530341 7.377818 28 C 6.126837 8.530628 7.910381 11.865973 8.755137 29 C 6.576017 8.989340 8.553935 12.910056 9.549227 30 C 5.870153 8.219098 7.962904 12.722836 9.093084 31 C 4.531463 6.861657 6.611899 11.479214 7.764547 32 H 6.785749 7.984712 7.082827 8.880386 7.163859 33 H 5.739852 7.647300 7.230526 11.274107 8.085500 34 H 2.440583 4.189903 3.175297 7.094583 3.780703 35 H 2.120351 4.267122 4.331993 9.797946 5.703127 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742026 2.723897 4.581610 2.158310 38 H 6.858793 5.066141 4.644136 2.672963 3.401452 39 H 6.184498 5.870674 4.631904 2.673275 3.401501 40 H 3.784575 4.022165 2.686854 4.590147 2.148079 41 H 4.899746 7.145544 6.290549 9.775044 6.920312 42 H 7.639174 10.054609 9.629461 13.928019 10.619025 43 H 6.510932 8.775455 8.659522 13.611414 9.864667 44 H 3.387545 5.160651 5.010394 9.858748 6.122865 45 H 2.569602 3.956169 3.547205 8.105777 4.479141 46 H 2.769333 4.791456 4.198213 8.597455 5.102222 47 H 2.685129 4.464728 4.392211 9.448042 5.588181 48 H 3.436935 5.698744 5.407218 10.257823 6.537328 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405695 1.398249 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410212 2.784524 2.405872 1.384468 0.000000 26 C 8.031835 9.070834 9.025832 7.925215 6.718571 27 C 8.702372 9.609289 9.365990 8.151930 7.069589 28 C 10.082475 10.990703 10.724902 9.489890 8.430606 29 C 10.839074 11.846255 11.706692 10.527062 9.387250 30 C 10.316607 11.422692 11.445179 10.360491 9.132998 31 C 8.963089 10.091947 10.173913 9.140482 7.882346 32 H 7.932108 8.370617 8.093646 7.335601 6.839872 33 H 9.088238 10.046378 10.106972 9.216717 8.168224 34 H 5.105116 5.995807 5.839289 4.726775 3.539086 35 H 6.797039 8.065445 8.393841 7.543032 6.170829 36 H 2.929232 4.246294 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396993 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263781 9.056453 8.681544 7.414572 6.433128 42 H 11.915788 12.912231 12.744285 11.544226 10.425867 43 H 11.040887 12.199054 12.305113 11.267102 10.007121 44 H 7.076775 8.228972 8.539899 7.771888 6.543404 45 H 5.409901 6.503059 6.797894 6.086162 4.904848 46 H 6.455330 7.445048 7.325396 6.172376 4.940707 47 H 6.782612 7.941512 8.097328 7.135774 5.821714 48 H 7.837363 8.942453 8.944997 7.838080 6.554931 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389447 1.382164 32 H 5.626275 5.613421 6.430324 7.190179 7.201170 33 H 3.165595 3.688824 4.093483 4.082982 3.606038 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762666 4.037392 4.989143 5.046243 4.094209 36 H 7.309002 8.318921 9.601056 10.029757 9.215695 37 H 8.331552 9.142565 10.508433 11.151116 10.504492 38 H 10.046130 10.630336 12.013499 12.839019 12.368970 39 H 8.149170 8.191930 9.477359 10.607103 10.581913 40 H 5.904970 6.139342 7.478305 8.484641 8.322832 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739919 3.987994 4.920373 4.975493 4.040192 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319638 3.649064 4.727843 5.433576 5.217387 47 H 4.007877 4.724284 5.633889 5.957078 5.405070 48 H 2.671971 3.194764 3.927383 4.236567 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466785 0.000000 33 H 3.108937 4.161388 0.000000 34 H 4.434595 5.023628 4.981213 0.000000 35 H 2.827908 7.126648 4.780176 3.483852 0.000000 36 H 7.860923 8.795640 8.574461 5.230552 5.211479 37 H 9.129067 8.393269 9.261686 5.632911 6.806439 38 H 11.022801 9.123339 10.880918 7.018018 8.931535 39 H 9.437711 7.382072 9.493376 5.012802 8.081813 40 H 7.130747 6.479243 7.590614 2.756771 5.632948 41 H 3.363414 5.279240 4.252013 3.182751 4.521277 42 H 3.383811 7.968536 4.847328 6.933355 6.052419 43 H 2.132497 7.986954 4.103282 6.554116 4.562710 44 H 2.800027 5.158784 2.677921 3.644731 2.561282 45 H 4.098954 4.602373 3.784025 2.559281 3.028784 46 H 4.242225 7.415056 6.259046 2.653812 3.060115 47 H 4.428845 8.596132 6.840334 3.881983 2.514163 48 H 3.069508 7.887961 5.750372 3.754797 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708589 2.455974 0.000000 39 H 6.282690 4.951701 4.298198 0.000000 40 H 4.744372 4.292301 4.950951 2.470216 0.000000 41 H 8.221494 8.815246 10.099863 7.351943 5.456915 42 H 11.091025 12.233372 13.910183 11.583260 9.503002 43 H 9.723191 11.144957 13.113460 11.541356 9.239335 44 H 6.056315 7.087355 9.032819 8.286751 6.107728 45 H 4.864642 5.513156 7.318905 6.656014 4.598642 46 H 5.799006 6.885503 8.469013 6.399656 4.061960 47 H 5.351687 6.963008 8.869620 7.555482 5.164498 48 H 6.691902 8.110875 9.929672 8.105743 5.719954 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524217 0.000000 44 H 4.478761 5.974601 4.513889 0.000000 45 H 4.571380 7.186945 6.069505 1.770131 0.000000 46 H 3.490846 6.387295 6.050750 4.763293 4.411552 47 H 4.893552 6.870190 5.983268 4.909124 4.829109 48 H 3.557952 5.131630 4.544969 4.417821 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772481 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724519 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511657728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000035 -0.000025 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1365 732. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 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 0.000000403 0.000000691 0.000000212 2 9 0.000000557 0.000000985 0.000000589 3 9 -0.000000367 0.000000414 -0.000000102 4 8 -0.000000056 -0.000000232 0.000000179 5 7 0.000000611 0.000000663 -0.000000146 6 7 0.000000657 -0.000000184 0.000000669 7 7 0.000000607 -0.000000304 0.000000476 8 7 -0.000000118 -0.000000009 -0.000000320 9 7 -0.000000743 -0.000001961 -0.000001406 10 6 0.000001185 -0.000001455 0.000000267 11 6 0.000001250 -0.000000495 0.000000529 12 6 0.000000345 -0.000000548 0.000000371 13 6 -0.000000027 0.000001009 -0.000000037 14 6 -0.000000351 0.000000095 0.000000467 15 6 -0.000000335 0.000001117 0.000000093 16 6 -0.000000512 0.000000826 -0.000000070 17 6 -0.000000617 0.000000451 0.000000074 18 6 -0.000000071 -0.000000051 -0.000000371 19 6 -0.000000013 -0.000002005 -0.000000556 20 6 -0.000000110 -0.000000623 0.000000097 21 6 -0.000000138 -0.000000605 -0.000000447 22 6 0.000000132 -0.000001209 -0.000000717 23 6 -0.000000663 -0.000001179 -0.000000851 24 6 -0.000000561 -0.000001131 -0.000000685 25 6 -0.000000230 -0.000000940 -0.000000571 26 6 -0.000000252 0.000000506 0.000000387 27 6 0.000000097 0.000000336 -0.000000175 28 6 -0.000000214 0.000000514 0.000000377 29 6 -0.000000110 0.000001035 0.000000233 30 6 0.000000328 0.000001064 0.000000444 31 6 -0.000000136 0.000001073 0.000000827 32 1 0.000001065 -0.000001006 0.000000183 33 1 0.000000964 0.000000185 0.000000672 34 1 -0.000000092 -0.000000153 -0.000000215 35 1 -0.000000120 0.000000960 0.000000271 36 1 0.000000067 0.000000189 0.000000068 37 1 0.000000041 -0.000000470 -0.000000173 38 1 -0.000000037 -0.000001236 -0.000000479 39 1 -0.000000673 -0.000001384 -0.000000914 40 1 -0.000000601 -0.000000569 -0.000000680 41 1 -0.000000272 0.000000120 -0.000000182 42 1 -0.000000090 0.000001099 0.000000440 43 1 0.000000271 0.000001409 0.000000721 44 1 0.000000610 0.000000583 0.000000475 45 1 0.000000631 -0.000000033 0.000000423 46 1 -0.000000853 0.000000503 -0.000000342 47 1 -0.000000836 0.000000966 -0.000000078 48 1 -0.000000622 0.000000991 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000131 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= 9.09D-11 DEPred=-4.10D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00298 0.00314 0.00377 0.00687 Eigenvalues --- 0.00856 0.01020 0.01454 0.01506 0.01649 Eigenvalues --- 0.01820 0.01906 0.02046 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02222 0.02232 Eigenvalues --- 0.02235 0.02240 0.02262 0.02265 0.02269 Eigenvalues --- 0.02287 0.02297 0.02302 0.02339 0.02376 Eigenvalues --- 0.02502 0.02537 0.02557 0.03207 0.04375 Eigenvalues --- 0.04653 0.04935 0.05197 0.05481 0.05528 Eigenvalues --- 0.05617 0.06010 0.06741 0.06789 0.07216 Eigenvalues --- 0.07301 0.08436 0.08554 0.09517 0.12667 Eigenvalues --- 0.15279 0.15822 0.15887 0.15989 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16020 Eigenvalues --- 0.16034 0.16216 0.16280 0.17282 0.17361 Eigenvalues --- 0.18744 0.19419 0.21198 0.22032 0.22236 Eigenvalues --- 0.22930 0.23148 0.23304 0.23394 0.23729 Eigenvalues --- 0.24178 0.24524 0.24815 0.24982 0.24994 Eigenvalues --- 0.25096 0.25585 0.25811 0.26065 0.26599 Eigenvalues --- 0.27951 0.29498 0.29690 0.30209 0.31264 Eigenvalues --- 0.31973 0.33088 0.33998 0.34574 0.34686 Eigenvalues --- 0.34713 0.34925 0.35009 0.35209 0.35509 Eigenvalues --- 0.35547 0.35568 0.35593 0.35622 0.35716 Eigenvalues --- 0.35848 0.35955 0.36037 0.36262 0.36387 Eigenvalues --- 0.38877 0.40519 0.41196 0.42532 0.42797 Eigenvalues --- 0.43211 0.43580 0.46085 0.46154 0.47005 Eigenvalues --- 0.47052 0.47296 0.47473 0.47732 0.48128 Eigenvalues --- 0.48403 0.48624 0.50229 0.51745 0.52328 Eigenvalues --- 0.52815 0.53699 0.54061 0.56248 0.60118 Eigenvalues --- 0.65034 0.66999 1.31222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.48074079D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33861 0.66139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.165759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926411 6.673666 2 9 0 -1.989180 10.819265 2.821700 3 9 0 2.367806 9.375960 -0.054691 4 8 0 1.084457 8.418363 4.470075 5 7 0 1.125839 11.197546 5.089223 6 7 0 2.143379 10.918511 5.935395 7 7 0 2.702014 12.623220 4.566714 8 7 0 -0.492368 7.381515 6.489989 9 7 0 3.769348 4.254716 11.990068 10 6 0 3.060326 11.796696 5.583411 11 6 0 1.480090 12.213179 4.284140 12 6 0 -0.101803 10.427944 5.115955 13 6 0 -0.055072 9.191348 4.179759 14 6 0 -1.351210 8.339295 4.373914 15 6 0 -1.369025 7.117978 3.443989 16 6 0 -1.478381 7.879584 5.803374 17 6 0 -2.193871 7.228632 8.034167 18 6 0 -0.874555 7.012704 7.765492 19 6 0 2.985409 4.722504 11.278591 20 6 0 0.121002 6.429781 8.682259 21 6 0 -0.114488 6.371304 10.060173 22 6 0 0.818204 5.810000 10.914143 23 6 0 2.013889 5.301831 10.397230 24 6 0 2.264418 5.361862 9.023751 25 6 0 1.322473 5.922343 8.177966 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179051 9.294857 1.966306 28 6 0 1.283538 9.734263 0.658465 29 6 0 0.320778 10.524767 0.057940 30 6 0 -0.791019 10.885654 0.808402 31 6 0 -0.892830 10.445735 2.114726 32 1 0 4.018924 11.848080 6.080545 33 1 0 0.824937 12.618511 3.526717 34 1 0 0.912620 7.973309 5.323010 35 1 0 -2.207692 8.974842 4.140724 36 1 0 -2.744140 7.002829 8.934773 37 1 0 -1.027585 6.782053 10.475289 38 1 0 0.628857 5.770776 11.980390 39 1 0 3.191694 4.967684 8.624588 40 1 0 1.511238 5.963518 7.112519 41 1 0 1.954037 8.677382 2.399034 42 1 0 0.441160 10.847268 -0.969008 43 1 0 -1.579462 11.502629 0.394536 44 1 0 -0.929752 11.081028 4.841475 45 1 0 -0.239936 10.104676 6.146948 46 1 0 -0.486930 6.499184 3.616888 47 1 0 -2.260037 6.514187 3.627453 48 1 0 -1.377313 7.427942 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917742 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647806 4.234231 4.799738 0.000000 5 N 5.482061 3.871447 5.596473 2.847615 0.000000 6 N 5.977217 5.175228 6.189585 3.085323 1.352499 7 N 7.665691 5.320397 5.658072 4.506290 2.188582 8 N 2.551362 5.245466 7.415608 2.764324 4.375252 9 N 9.342020 12.661473 13.163118 9.005270 10.139659 10 C 7.254667 5.837802 6.174767 4.068993 2.084573 11 C 6.630351 4.014668 5.259592 3.819911 1.343564 12 C 4.117905 2.996486 5.825910 2.421320 1.449174 13 C 4.045202 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697764 3.804124 5.594922 2.960309 5.057075 16 C 1.734566 4.218177 7.165837 2.938726 4.277949 17 C 1.718386 6.332800 9.531503 4.986547 5.953608 18 C 2.540037 6.338246 8.789377 4.083305 5.355081 19 C 8.187407 11.551451 12.267003 7.976772 9.148358 20 C 3.984808 7.620143 9.490121 4.756596 6.054022 21 C 4.699679 8.700248 10.839752 6.072654 7.038563 22 C 6.072286 9.922790 11.637554 6.957045 7.940402 23 C 6.758193 10.190941 11.223477 6.760754 7.982670 24 C 6.291555 9.292028 9.926822 5.609856 7.129662 25 C 4.977351 7.977248 8.988706 4.476073 6.116107 26 C 5.273591 2.369995 3.620765 2.360584 3.012920 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668798 29 C 7.835930 3.614001 2.350057 4.948442 5.139510 30 C 6.923995 2.343793 3.605867 4.797163 4.700749 31 C 5.610635 1.356952 4.059869 3.683418 3.672584 32 H 8.042975 6.912007 6.817528 4.792459 3.126637 33 H 6.810439 3.413736 5.071595 4.312599 2.133333 34 H 4.118747 4.772469 5.744969 0.977292 3.239726 35 H 2.847545 2.278040 6.220738 3.355054 4.117340 36 H 2.453638 7.246020 10.610100 6.049416 6.881907 37 H 4.423386 8.706386 11.363869 6.572734 7.289960 38 H 6.768909 10.780675 12.683236 7.976348 8.785500 39 H 7.115220 9.734267 9.769421 5.797208 7.455048 40 H 4.919307 7.364939 7.984195 3.631931 5.624705 41 H 6.569801 4.507247 2.584566 2.261077 3.778128 42 H 8.867532 4.502978 2.590885 5.991413 6.106852 43 H 7.360228 2.554600 4.506157 5.763608 5.426952 44 H 4.183803 2.295735 6.144395 3.359279 2.073743 45 H 3.538325 3.824626 6.766954 2.722053 2.044135 46 H 4.193654 4.642432 5.468624 2.623058 5.181061 47 H 3.433568 4.388200 6.569997 3.939739 5.961106 48 H 4.592871 3.472059 4.882122 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432615 0.000000 9 N 9.149263 11.237314 7.628235 0.000000 10 C 1.317533 1.358382 5.739106 9.921161 0.000000 11 C 2.200627 1.319500 5.665804 11.311903 2.087752 12 C 2.439873 3.603095 3.364705 10.017384 3.477220 13 C 3.301293 4.419163 2.967134 9.999873 4.296950 14 C 4.615488 5.900662 2.476434 10.045382 5.733948 15 C 5.743529 6.938411 3.180581 10.374806 6.788717 16 C 4.729656 6.442601 1.300666 8.885578 5.999334 17 C 6.068920 8.068117 2.302819 7.749407 7.381057 18 C 5.264267 7.382541 1.381664 6.857068 6.567446 19 C 8.224918 10.370676 6.488142 1.157405 9.082119 20 C 5.637727 7.871342 2.467401 5.383580 6.859028 21 C 6.541319 8.786195 3.729549 4.825828 7.717235 22 C 7.255406 9.500451 4.874464 3.505107 8.323722 23 C 7.174388 9.384624 5.086545 2.591374 8.151758 24 C 6.358376 8.531353 4.254271 3.505655 7.340062 25 C 5.537573 7.736021 2.876126 4.827038 6.652810 26 C 4.022986 4.375545 4.426774 11.337372 4.657848 27 C 4.395435 4.489937 5.188278 11.514706 4.783497 28 C 5.476107 5.062860 6.534212 12.830039 5.627228 29 C 6.166148 5.513876 7.205032 13.913369 6.297123 30 C 5.907437 5.417132 6.681961 13.776644 6.201900 31 C 4.903018 4.865859 5.356560 12.553366 5.429946 32 H 2.098294 2.150995 6.361572 9.625171 1.081061 33 H 3.229553 2.145934 6.159740 12.257688 3.146797 34 H 3.250231 5.039403 1.919909 8.150981 4.393033 35 H 5.092201 6.131667 3.316636 10.936946 6.147863 36 H 6.943824 8.962664 3.345273 7.701460 8.240426 37 H 6.912014 9.107162 4.065517 5.629614 8.110988 38 H 8.083003 10.306142 5.830620 3.487293 9.118394 39 H 6.613854 8.678327 4.894426 3.488332 7.476725 40 H 5.131977 7.228465 2.532330 5.639996 6.226059 41 H 4.190985 4.563764 4.939644 10.716494 4.592848 42 H 7.111498 6.237763 8.277654 14.915637 7.120087 43 H 6.700884 6.082255 7.437735 14.683268 6.966960 44 H 3.266068 3.955196 4.073732 10.944517 4.121089 45 H 2.527305 4.182735 2.756266 9.189039 3.751298 46 H 5.641316 6.969601 3.005536 9.657312 6.671871 47 H 6.641893 7.926187 3.474338 10.554241 7.748351 48 H 6.090511 6.952428 4.187094 11.338879 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897828 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976853 2.526393 1.506939 2.481673 17 C 7.239227 4.809190 4.825265 3.916772 4.665013 18 C 6.686486 4.391020 4.274988 3.672852 4.350973 19 C 10.358501 8.947682 8.922360 8.919754 9.277951 20 C 7.391770 5.362227 5.284862 4.937154 5.489377 21 C 8.368556 6.395450 6.521921 6.142965 6.775343 22 C 9.240981 7.469325 7.586044 7.340183 7.892907 23 C 9.242377 7.658006 7.620098 7.538595 7.942925 24 C 8.367773 6.821662 6.596155 6.599914 6.886189 25 C 7.400091 5.630712 5.345062 5.240330 5.575325 26 C 3.313177 2.515603 1.525463 2.537329 2.997996 27 C 3.738928 3.583959 2.536365 3.621035 3.662655 28 C 4.396496 4.719065 3.806066 4.763653 4.651901 29 C 4.696329 5.076560 4.348409 5.118541 5.091853 30 C 4.359015 4.386288 3.844260 4.417084 4.634198 31 C 3.668918 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221940 6.637959 7.639063 33 H 1.080374 2.860613 3.598100 4.874941 5.922514 34 H 4.402019 2.664050 1.930562 2.481866 3.077046 35 H 4.909901 2.738129 2.163833 1.091723 2.153310 36 H 8.162124 5.770332 5.884800 4.952558 5.661529 37 H 8.609058 6.547675 6.810594 6.305276 7.047596 38 H 10.072806 8.327278 8.545053 8.269005 8.869985 39 H 8.617788 7.278191 6.938107 7.076296 7.229283 40 H 6.859953 5.149687 4.633929 4.619294 4.804873 41 H 4.034862 3.830484 2.733434 3.865115 3.816597 42 H 5.526360 6.123514 5.431217 6.168414 6.054661 43 H 4.999476 5.062630 4.689744 5.088637 5.344961 44 H 2.720244 1.089659 2.184908 2.813066 4.225126 45 H 3.297625 1.089279 2.176735 2.737727 4.183442 46 H 6.079813 4.222639 2.784075 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884024 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027135 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771728 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288421 6.767349 27 C 4.877298 7.243261 6.561713 10.530337 7.377815 28 C 6.126836 8.530624 7.910377 11.865966 8.755133 29 C 6.576016 8.989336 8.553932 12.910055 9.549225 30 C 5.870151 8.219093 7.962902 12.722841 9.093085 31 C 4.531460 6.861650 6.611897 11.479222 7.764549 32 H 6.785731 7.984658 7.082799 8.880410 7.163845 33 H 5.739849 7.647294 7.230529 11.274135 8.085512 34 H 2.440578 4.189894 3.175291 7.094585 3.780700 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581611 2.158310 38 H 6.858793 5.066144 4.644136 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784572 4.022162 2.686852 4.590147 2.148079 41 H 4.899746 7.145540 6.290545 9.775035 6.920307 42 H 7.639172 10.054605 9.629459 13.928016 10.619023 43 H 6.510930 8.775449 8.659521 13.611421 9.864670 44 H 3.387549 5.160643 5.010407 9.858791 6.122891 45 H 2.569596 3.956146 3.547212 8.105824 4.479166 46 H 2.769332 4.791461 4.198198 8.597408 5.102194 47 H 2.685131 4.464744 4.392202 9.448001 5.588160 48 H 3.436935 5.698751 5.407209 10.257787 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025835 7.925224 6.718580 27 C 8.702361 9.609278 9.365986 8.151933 7.069593 28 C 10.082464 10.990692 10.724896 9.489891 8.430608 29 C 10.839067 11.846249 11.706691 10.527065 9.387254 30 C 10.316604 11.422691 11.445183 10.360499 9.133005 31 C 8.963087 10.091948 10.173919 9.140493 7.882355 32 H 7.932062 8.370585 8.093659 7.335651 6.839911 33 H 9.088243 10.046389 10.106995 9.216748 8.168251 34 H 5.105104 5.995798 5.839289 4.726785 3.539098 35 H 6.797043 8.065450 8.393844 7.543033 6.170830 36 H 2.929236 4.246297 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056439 8.681536 7.414573 6.433131 42 H 11.915781 12.912224 12.744282 11.544228 10.425869 43 H 11.040887 12.199056 12.305119 11.267111 10.007128 44 H 7.076790 8.228996 8.539938 7.771937 6.543449 45 H 5.409911 6.503080 6.797937 6.086220 4.904902 46 H 6.455307 7.445017 7.325353 6.172325 4.940660 47 H 6.782601 7.941492 8.097291 7.135725 5.821669 48 H 7.837349 8.942432 8.944964 7.838040 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626295 5.613447 6.430358 7.190216 7.201201 33 H 3.165558 3.688761 4.093418 4.082935 3.606015 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989141 5.046241 4.094207 36 H 7.308995 8.318916 9.601052 10.029753 9.215689 37 H 8.331540 9.142550 10.508418 11.151105 10.504485 38 H 10.046123 10.630322 12.013485 12.839010 12.368967 39 H 8.149185 8.191940 9.477365 10.607110 10.581925 40 H 5.904985 6.139354 7.478313 8.484649 8.322842 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987989 4.920366 4.975486 4.040185 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319642 3.649068 4.727849 5.433582 5.217392 47 H 4.007877 4.724284 5.633889 5.957079 5.405071 48 H 2.671970 3.194762 3.927382 4.236569 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466809 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023628 4.981191 0.000000 35 H 2.827906 7.126651 4.780185 3.483851 0.000000 36 H 7.860916 8.795574 8.574455 5.230542 5.211480 37 H 9.129060 8.393191 9.261680 5.632891 6.806445 38 H 11.022799 9.123287 10.880924 7.018005 8.931541 39 H 9.437727 7.382162 9.493418 5.012821 8.081814 40 H 7.130760 6.479316 7.590647 2.756800 5.632945 41 H 3.363415 5.279262 4.251945 3.182751 4.521278 42 H 3.383811 7.968577 4.847281 6.933355 6.052417 43 H 2.132497 7.986987 4.103278 6.554116 4.562708 44 H 2.800021 5.158784 2.677942 3.644740 2.561290 45 H 4.098951 4.602365 3.784036 2.559294 3.028782 46 H 4.242229 7.415053 6.259016 2.653796 3.060115 47 H 4.428846 8.596129 6.840321 3.881972 2.514162 48 H 3.069511 7.887967 5.750347 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815227 10.099844 7.351950 5.456928 42 H 11.091021 12.233361 13.910173 11.583265 9.503008 43 H 9.723185 11.144953 13.113460 11.541369 9.239344 44 H 6.056303 7.087355 9.032837 8.286811 6.107780 45 H 4.864614 5.513143 7.318917 6.656085 4.598709 46 H 5.799014 6.885491 8.468986 6.399596 4.061902 47 H 5.351708 6.963012 8.869607 7.555422 5.164439 48 H 6.691913 8.110871 9.929655 8.105695 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974593 4.513883 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490850 6.387302 6.050755 4.763297 4.411550 47 H 4.893552 6.870190 5.983268 4.909129 4.829107 48 H 3.557948 5.131632 4.544973 4.417825 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515789177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000028 0.000017 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2950 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000139 0.000000658 0.000000225 2 9 0.000000360 0.000001089 0.000000640 3 9 -0.000000441 0.000000431 -0.000000021 4 8 -0.000000131 -0.000000005 -0.000000079 5 7 0.000000803 0.000000009 0.000000291 6 7 0.000000682 -0.000000630 0.000000215 7 7 0.000000810 -0.000000496 0.000000426 8 7 -0.000000048 0.000000014 -0.000000135 9 7 -0.000000502 -0.000002091 -0.000001155 10 6 0.000000921 -0.000000818 0.000000362 11 6 0.000001076 -0.000000148 0.000000502 12 6 0.000000509 0.000000161 0.000000427 13 6 0.000000044 0.000000290 0.000000153 14 6 -0.000000206 0.000000610 0.000000235 15 6 -0.000000585 0.000000878 -0.000000026 16 6 -0.000000448 0.000000573 0.000000015 17 6 -0.000000211 0.000000293 0.000000056 18 6 -0.000000184 -0.000000071 -0.000000161 19 6 -0.000000396 -0.000001783 -0.000000928 20 6 -0.000000207 -0.000000531 -0.000000242 21 6 -0.000000126 -0.000000657 -0.000000317 22 6 -0.000000139 -0.000001107 -0.000000565 23 6 -0.000000340 -0.000001343 -0.000000806 24 6 -0.000000479 -0.000001175 -0.000000708 25 6 -0.000000382 -0.000000794 -0.000000589 26 6 -0.000000012 0.000000554 0.000000255 27 6 -0.000000125 0.000000359 0.000000022 28 6 -0.000000070 0.000000543 0.000000038 29 6 -0.000000080 0.000000968 0.000000370 30 6 0.000000154 0.000001119 0.000000556 31 6 0.000000096 0.000001012 0.000000458 32 1 0.000001018 -0.000001127 0.000000189 33 1 0.000000945 0.000000188 0.000000692 34 1 -0.000000171 -0.000000129 -0.000000165 35 1 -0.000000013 0.000000926 0.000000338 36 1 -0.000000016 0.000000230 0.000000059 37 1 0.000000067 -0.000000515 -0.000000175 38 1 -0.000000054 -0.000001249 -0.000000499 39 1 -0.000000653 -0.000001336 -0.000000930 40 1 -0.000000545 -0.000000595 -0.000000608 41 1 -0.000000287 0.000000081 -0.000000138 42 1 -0.000000052 0.000001101 0.000000399 43 1 0.000000293 0.000001423 0.000000738 44 1 0.000000613 0.000000491 0.000000576 45 1 0.000000533 0.000000007 0.000000375 46 1 -0.000000759 0.000000535 -0.000000275 47 1 -0.000000765 0.000001038 -0.000000074 48 1 -0.000000636 0.000001020 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000034 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= -6.41D-11 DEPred=-7.17D-11 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00237 0.00302 0.00393 0.00691 Eigenvalues --- 0.00855 0.01016 0.01440 0.01515 0.01650 Eigenvalues --- 0.01820 0.01905 0.02033 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02232 Eigenvalues --- 0.02236 0.02240 0.02261 0.02264 0.02270 Eigenvalues --- 0.02288 0.02296 0.02302 0.02333 0.02370 Eigenvalues --- 0.02503 0.02524 0.02559 0.03203 0.04389 Eigenvalues --- 0.04648 0.04941 0.05186 0.05471 0.05522 Eigenvalues --- 0.05614 0.06005 0.06740 0.06849 0.07212 Eigenvalues --- 0.07386 0.08435 0.08555 0.09523 0.12619 Eigenvalues --- 0.15160 0.15820 0.15888 0.15989 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16018 Eigenvalues --- 0.16027 0.16142 0.16271 0.17279 0.17331 Eigenvalues --- 0.18698 0.19421 0.21284 0.22032 0.22260 Eigenvalues --- 0.22930 0.23104 0.23317 0.23384 0.23716 Eigenvalues --- 0.24154 0.24524 0.24817 0.24974 0.24995 Eigenvalues --- 0.25107 0.25581 0.25808 0.26073 0.26888 Eigenvalues --- 0.27890 0.29515 0.29751 0.30206 0.30953 Eigenvalues --- 0.31930 0.33083 0.33995 0.34569 0.34677 Eigenvalues --- 0.34713 0.34946 0.34979 0.35159 0.35505 Eigenvalues --- 0.35544 0.35570 0.35595 0.35615 0.35701 Eigenvalues --- 0.35818 0.35941 0.36030 0.36263 0.36329 Eigenvalues --- 0.38853 0.40629 0.41025 0.42521 0.42787 Eigenvalues --- 0.43298 0.43607 0.46102 0.46182 0.46986 Eigenvalues --- 0.47045 0.47289 0.47543 0.47730 0.47920 Eigenvalues --- 0.48404 0.48635 0.50106 0.51661 0.52307 Eigenvalues --- 0.52773 0.53315 0.54008 0.56283 0.60129 Eigenvalues --- 0.64956 0.66990 1.31070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.09876779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29078655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 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0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.519940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926409 6.673667 2 9 0 -1.989181 10.819265 2.821697 3 9 0 2.367805 9.375953 -0.054691 4 8 0 1.084456 8.418367 4.470077 5 7 0 1.125839 11.197548 5.089224 6 7 0 2.143372 10.918516 5.935405 7 7 0 2.702021 12.623215 4.566717 8 7 0 -0.492368 7.381520 6.489990 9 7 0 3.769351 4.254714 11.990062 10 6 0 3.060324 11.796697 5.583422 11 6 0 1.480098 12.213174 4.284136 12 6 0 -0.101805 10.427949 5.115953 13 6 0 -0.055073 9.191351 4.179759 14 6 0 -1.351211 8.339298 4.373915 15 6 0 -1.369026 7.117981 3.443991 16 6 0 -1.478382 7.879587 5.803376 17 6 0 -2.193872 7.228630 8.034167 18 6 0 -0.874555 7.012706 7.765492 19 6 0 2.985411 4.722502 11.278586 20 6 0 0.121002 6.429782 8.682259 21 6 0 -0.114487 6.371301 10.060172 22 6 0 0.818205 5.809996 10.914141 23 6 0 2.013891 5.301831 10.397227 24 6 0 2.264421 5.361866 9.023749 25 6 0 1.322475 5.922348 8.177965 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179050 9.294855 1.966306 28 6 0 1.283537 9.734258 0.658465 29 6 0 0.320777 10.524762 0.057938 30 6 0 -0.791019 10.885651 0.808399 31 6 0 -0.892831 10.445735 2.114724 32 1 0 4.018918 11.848082 6.080563 33 1 0 0.824952 12.618503 3.526707 34 1 0 0.912619 7.973313 5.323013 35 1 0 -2.207693 8.974845 4.140725 36 1 0 -2.744141 7.002824 8.934773 37 1 0 -1.027585 6.782048 10.475289 38 1 0 0.628857 5.770768 11.980388 39 1 0 3.191697 4.967691 8.624585 40 1 0 1.511240 5.963526 7.112517 41 1 0 1.954036 8.677381 2.399036 42 1 0 0.441160 10.847260 -0.969011 43 1 0 -1.579463 11.502625 0.394532 44 1 0 -0.929751 11.081034 4.841470 45 1 0 -0.239942 10.104682 6.146946 46 1 0 -0.486931 6.499187 3.616890 47 1 0 -2.260038 6.514189 3.627456 48 1 0 -1.377315 7.427944 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647806 4.234231 4.799738 0.000000 5 N 5.482064 3.871450 5.596476 2.847613 0.000000 6 N 5.977214 5.175231 6.189597 3.085325 1.352499 7 N 7.665694 5.320404 5.658076 4.506284 2.188582 8 N 2.551362 5.245466 7.415606 2.764322 4.375250 9 N 9.342020 12.661475 13.163112 9.005268 10.139658 10 C 7.254666 5.837808 6.174780 4.068993 2.084573 11 C 6.630357 4.014674 5.259588 3.819904 1.343563 12 C 4.117910 2.996486 5.825910 2.421320 1.449174 13 C 4.045204 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697762 3.804122 5.594919 2.960310 5.057075 16 C 1.734566 4.218179 7.165836 2.938725 4.277948 17 C 1.718386 6.332804 9.531502 4.986547 5.953611 18 C 2.540037 6.338249 8.789374 4.083304 5.355081 19 C 8.187407 11.551453 12.266998 7.976769 9.148357 20 C 3.984808 7.620145 9.490118 4.756594 6.054022 21 C 4.699680 8.700252 10.839750 6.072653 7.038565 22 C 6.072287 9.922794 11.637551 6.957044 7.940404 23 C 6.758193 10.190943 11.223472 6.760751 7.982670 24 C 6.291555 9.292028 9.926815 5.609852 7.129659 25 C 4.977351 7.977247 8.988700 4.476070 6.116104 26 C 5.273593 2.369995 3.620765 2.360584 3.012922 27 C 6.427573 3.618454 2.346091 2.654439 3.657279 28 C 7.590285 4.070320 1.346332 4.037275 4.668802 29 C 7.835931 3.614001 2.350057 4.948441 5.139514 30 C 6.923998 2.343793 3.605867 4.797163 4.700754 31 C 5.610638 1.356952 4.059869 3.683418 3.672587 32 H 8.042972 6.912013 6.817547 4.792461 3.126637 33 H 6.810449 3.413742 5.071581 4.312590 2.133332 34 H 4.118746 4.772469 5.744968 0.977292 3.239723 35 H 2.847546 2.278041 6.220738 3.355054 4.117341 36 H 2.453638 7.246025 10.610099 6.049415 6.881911 37 H 4.423387 8.706392 11.363868 6.572734 7.289964 38 H 6.768910 10.780680 12.683234 7.976348 8.785503 39 H 7.115220 9.734266 9.769412 5.797203 7.455043 40 H 4.919306 7.364937 7.984187 3.631925 5.624699 41 H 6.569801 4.507247 2.584567 2.261077 3.778130 42 H 8.867534 4.502978 2.590885 5.991413 6.106857 43 H 7.360232 2.554600 4.506157 5.763608 5.426957 44 H 4.183813 2.295734 6.144393 3.359279 2.073743 45 H 3.538327 3.824623 6.766956 2.722054 2.044135 46 H 4.193651 4.642430 5.468620 2.623059 5.181060 47 H 3.433564 4.388199 6.569995 3.939739 5.961105 48 H 4.592870 3.472056 4.882121 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432609 0.000000 9 N 9.149260 11.237307 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921153 0.000000 11 C 2.200627 1.319500 5.665801 11.311899 2.087752 12 C 2.439872 3.603095 3.364706 10.017388 3.477220 13 C 3.301295 4.419162 2.967134 9.999872 4.296952 14 C 4.615488 5.900662 2.476434 10.045381 5.733948 15 C 5.743531 6.938410 3.180580 10.374804 6.788718 16 C 4.729653 6.442600 1.300667 8.885578 5.999332 17 C 6.068917 8.068118 2.302819 7.749407 7.381054 18 C 5.264263 7.382538 1.381664 6.857068 6.567441 19 C 8.224914 10.370668 6.488141 1.157405 9.082111 20 C 5.637723 7.871337 2.467401 5.383580 6.859021 21 C 6.541315 8.786193 3.729549 4.825828 7.717230 22 C 7.255403 9.500448 4.874464 3.505107 8.323716 23 C 7.174384 9.384617 5.086545 2.591374 8.151750 24 C 6.358371 8.531343 4.254271 3.505655 7.340052 25 C 5.537567 7.736012 2.876126 4.827037 6.652800 26 C 4.022993 4.375548 4.426773 11.337370 4.657855 27 C 4.395445 4.489939 5.188276 11.514702 4.783506 28 C 5.476119 5.062865 6.534210 12.830034 5.627240 29 C 6.166158 5.513884 7.205031 13.913366 6.297135 30 C 5.907446 5.417140 6.681961 13.776643 6.201910 31 C 4.903024 4.865866 5.356560 12.553365 5.429954 32 H 2.098294 2.150995 6.361566 9.625160 1.081061 33 H 3.229553 2.145934 6.159738 12.257685 3.146797 34 H 3.250230 5.039397 1.919907 8.150979 4.393030 35 H 5.092200 6.131669 3.316636 10.936946 6.147864 36 H 6.943820 8.962666 3.345274 7.701460 8.240424 37 H 6.912011 9.107163 4.065517 5.629614 8.110984 38 H 8.083000 10.306141 5.830621 3.487293 9.118389 39 H 6.613849 8.678313 4.894426 3.488332 7.476714 40 H 5.131970 7.228452 2.532329 5.639996 6.226049 41 H 4.190995 4.563762 4.939641 10.716489 4.592856 42 H 7.111509 6.237772 8.277652 14.915633 7.120101 43 H 6.700892 6.082265 7.437734 14.683268 6.966971 44 H 3.266067 3.955197 4.073736 10.944523 4.121088 45 H 2.527303 4.182735 2.756268 9.189046 3.751297 46 H 5.641318 6.969598 3.005536 9.657309 6.671872 47 H 6.641893 7.926187 3.474338 10.554238 7.748351 48 H 6.090514 6.952428 4.187094 11.338876 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391026 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976854 2.526393 1.506939 2.481673 17 C 7.239231 4.809195 4.825267 3.916772 4.665011 18 C 6.686487 4.391023 4.274989 3.672852 4.350972 19 C 10.358497 8.947686 8.922360 8.919753 9.277949 20 C 7.391768 5.362230 5.284862 4.937154 5.489376 21 C 8.368559 6.395456 6.521922 6.142965 6.775342 22 C 9.240983 7.469330 7.586045 7.340183 7.892905 23 C 9.242374 7.658010 7.620098 7.538595 7.942923 24 C 8.367766 6.821663 6.596154 6.599913 6.886187 25 C 7.400084 5.630713 5.345061 5.240329 5.575323 26 C 3.313176 2.515603 1.525463 2.537328 2.997994 27 C 3.738924 3.583960 2.536365 3.621035 3.662653 28 C 4.396493 4.719066 3.806066 4.763653 4.651898 29 C 4.696330 5.076560 4.348409 5.118541 5.091851 30 C 4.359018 4.386288 3.844260 4.417084 4.634196 31 C 3.668921 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221943 6.637960 7.639065 33 H 1.080374 2.860613 3.598095 4.874940 5.922510 34 H 4.402013 2.664050 1.930562 2.481866 3.077047 35 H 4.909903 2.738129 2.163833 1.091723 2.153310 36 H 8.162130 5.770338 5.884802 4.952559 5.661527 37 H 8.609064 6.547682 6.810596 6.305277 7.047594 38 H 10.072810 8.327285 8.545055 8.269005 8.869983 39 H 8.617778 7.278192 6.938105 7.076295 7.229281 40 H 6.859943 5.149685 4.633925 4.619292 4.804871 41 H 4.034855 3.830484 2.733434 3.865114 3.816596 42 H 5.526362 6.123514 5.431217 6.168414 6.054658 43 H 4.999481 5.062630 4.689744 5.088637 5.344959 44 H 2.720246 1.089659 2.184908 2.813068 4.225127 45 H 3.297626 1.089279 2.176735 2.737725 4.183441 46 H 6.079808 4.222639 2.784074 2.169349 1.091280 47 H 6.848232 4.710744 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288420 6.767349 27 C 4.877297 7.243261 6.561711 10.530333 7.377813 28 C 6.126835 8.530623 7.910376 11.865962 8.755131 29 C 6.576015 8.989337 8.553932 12.910052 9.549224 30 C 5.870151 8.219095 7.962903 12.722839 9.093085 31 C 4.531460 6.861652 6.611898 11.479221 7.764550 32 H 6.785727 7.984652 7.082792 8.880399 7.163836 33 H 5.739851 7.647302 7.230532 11.274132 8.085513 34 H 2.440577 4.189892 3.175289 7.094583 3.780698 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022161 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290542 9.775030 6.920303 42 H 7.639172 10.054606 9.629458 13.928012 10.619021 43 H 6.510930 8.775452 8.659522 13.611421 9.864671 44 H 3.387554 5.160652 5.010414 9.858798 6.122898 45 H 2.569596 3.956150 3.547217 8.105831 4.479172 46 H 2.769332 4.791458 4.198197 8.597405 5.102192 47 H 2.685131 4.464741 4.392201 9.447999 5.588158 48 H 3.436934 5.698750 5.407208 10.257784 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025834 7.925221 6.718578 27 C 8.702360 9.609277 9.365982 8.151928 7.069588 28 C 10.082463 10.990690 10.724893 9.489885 8.430603 29 C 10.839067 11.846248 11.706688 10.527061 9.387249 30 C 10.316606 11.422692 11.445182 10.360496 9.133002 31 C 8.963089 10.091950 10.173919 9.140491 7.882354 32 H 7.932053 8.370576 8.093648 7.335640 6.839900 33 H 9.088248 10.046393 10.106994 9.216741 8.168245 34 H 5.105103 5.995797 5.839287 4.726783 3.539095 35 H 6.797044 8.065451 8.393844 7.543032 6.170829 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056436 8.681531 7.414567 6.433125 42 H 11.915781 12.912223 12.744279 11.544223 10.425864 43 H 11.040890 12.199058 12.305119 11.267109 10.007126 44 H 7.076800 8.229005 8.539945 7.771942 6.543452 45 H 5.409918 6.503088 6.797944 6.086225 4.904907 46 H 6.455305 7.445015 7.325350 6.172322 4.940658 47 H 6.782599 7.941489 8.097289 7.135724 5.821667 48 H 7.837348 8.942431 8.944962 7.838038 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626303 5.613460 6.430374 7.190232 7.201214 33 H 3.165551 3.688749 4.093407 4.082928 3.606013 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308997 8.318916 9.601052 10.029754 9.215692 37 H 8.331543 9.142550 10.508419 11.151107 10.504488 38 H 10.046124 10.630321 12.013484 12.839010 12.368969 39 H 8.149181 8.191933 9.477358 10.607104 10.581920 40 H 5.904981 6.139348 7.478306 8.484643 8.322837 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987988 4.920364 4.975484 4.040183 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319640 3.649065 4.727845 5.433579 5.217389 47 H 4.007876 4.724283 5.633887 5.957076 5.405069 48 H 2.671969 3.194761 3.927380 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466818 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023626 4.981183 0.000000 35 H 2.827907 7.126651 4.780188 3.483850 0.000000 36 H 7.860919 8.795568 8.574465 5.230540 5.211481 37 H 9.129063 8.393183 9.261690 5.632891 6.806447 38 H 11.022802 9.123278 10.880931 7.018004 8.931542 39 H 9.437723 7.382149 9.493407 5.012818 8.081813 40 H 7.130756 6.479305 7.590636 2.756796 5.632944 41 H 3.363415 5.279274 4.251931 3.182751 4.521278 42 H 3.383811 7.968595 4.847275 6.933354 6.052418 43 H 2.132497 7.986999 4.103280 6.554115 4.562709 44 H 2.800019 5.158784 2.677946 3.644741 2.561291 45 H 4.098950 4.602363 3.784038 2.559296 3.028779 46 H 4.242227 7.415055 6.259009 2.653798 3.060115 47 H 4.428845 8.596130 6.840319 3.881972 2.514162 48 H 3.069509 7.887972 5.750342 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815226 10.099842 7.351943 5.456921 42 H 11.091022 12.233363 13.910174 11.583258 9.503001 43 H 9.723189 11.144958 13.113463 11.541365 9.239339 44 H 6.056314 7.087367 9.032848 8.286813 6.107781 45 H 4.864619 5.513151 7.318926 6.656089 4.598711 46 H 5.799011 6.885489 8.468984 6.399593 4.061900 47 H 5.351703 6.963010 8.869604 7.555420 5.164438 48 H 6.691911 8.110870 9.929653 8.105693 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974591 4.513881 0.000000 45 H 4.571385 7.186944 6.069500 1.770132 0.000000 46 H 3.490847 6.387298 6.050752 4.763298 4.411551 47 H 4.893550 6.870188 5.983266 4.909131 4.829106 48 H 3.557948 5.131629 4.544970 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515205065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000003 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3140 1522. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 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 0.000000001 0.000000739 0.000000253 2 9 0.000000347 0.000001108 0.000000645 3 9 -0.000000420 0.000000433 -0.000000039 4 8 -0.000000168 0.000000014 -0.000000113 5 7 0.000000777 -0.000000287 0.000000342 6 7 0.000000615 -0.000000591 0.000000136 7 7 0.000001093 -0.000000488 0.000000401 8 7 -0.000000187 -0.000000076 -0.000000068 9 7 -0.000000545 -0.000002067 -0.000001183 10 6 0.000000925 -0.000000810 0.000000259 11 6 0.000000865 0.000000015 0.000000764 12 6 0.000000500 0.000000210 0.000000397 13 6 0.000000093 0.000000346 0.000000155 14 6 -0.000000183 0.000000600 0.000000180 15 6 -0.000000574 0.000000838 -0.000000047 16 6 -0.000000252 0.000000469 0.000000096 17 6 -0.000000088 0.000000288 0.000000035 18 6 -0.000000124 -0.000000059 -0.000000229 19 6 -0.000000244 -0.000001868 -0.000000798 20 6 -0.000000214 -0.000000518 -0.000000290 21 6 -0.000000110 -0.000000683 -0.000000404 22 6 -0.000000202 -0.000001052 -0.000000509 23 6 -0.000000407 -0.000001307 -0.000000797 24 6 -0.000000502 -0.000001179 -0.000000843 25 6 -0.000000449 -0.000000741 -0.000000578 26 6 -0.000000013 0.000000543 0.000000243 27 6 -0.000000163 0.000000379 0.000000032 28 6 -0.000000104 0.000000560 0.000000066 29 6 -0.000000070 0.000000977 0.000000387 30 6 0.000000170 0.000001128 0.000000527 31 6 0.000000157 0.000000946 0.000000472 32 1 0.000001004 -0.000001142 0.000000155 33 1 0.000000901 0.000000212 0.000000658 34 1 -0.000000175 -0.000000141 -0.000000163 35 1 -0.000000018 0.000000945 0.000000351 36 1 -0.000000034 0.000000267 0.000000075 37 1 0.000000078 -0.000000490 -0.000000160 38 1 -0.000000030 -0.000001223 -0.000000500 39 1 -0.000000640 -0.000001377 -0.000000931 40 1 -0.000000552 -0.000000632 -0.000000566 41 1 -0.000000285 0.000000085 -0.000000141 42 1 -0.000000050 0.000001109 0.000000400 43 1 0.000000281 0.000001426 0.000000731 44 1 0.000000643 0.000000442 0.000000610 45 1 0.000000549 0.000000043 0.000000347 46 1 -0.000000783 0.000000554 -0.000000277 47 1 -0.000000773 0.000001032 -0.000000076 48 1 -0.000000640 0.000001021 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000055 Search for a local minimum. Step number 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 67 DE= -6.37D-12 DEPred=-1.52D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00279 0.00303 0.00386 0.00710 Eigenvalues --- 0.00855 0.01018 0.01473 0.01511 0.01652 Eigenvalues --- 0.01820 0.01903 0.02046 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02232 Eigenvalues --- 0.02238 0.02242 0.02260 0.02265 0.02270 Eigenvalues --- 0.02287 0.02296 0.02304 0.02333 0.02377 Eigenvalues --- 0.02508 0.02527 0.02556 0.03205 0.04387 Eigenvalues --- 0.04637 0.04937 0.05198 0.05461 0.05525 Eigenvalues --- 0.05615 0.06015 0.06747 0.06829 0.07214 Eigenvalues --- 0.07401 0.08435 0.08556 0.09530 0.12572 Eigenvalues --- 0.15253 0.15797 0.15873 0.15986 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16025 0.16133 0.16282 0.17299 0.17359 Eigenvalues --- 0.18711 0.19420 0.21364 0.22030 0.22245 Eigenvalues --- 0.22875 0.23083 0.23310 0.23343 0.23719 Eigenvalues --- 0.24175 0.24508 0.24809 0.24977 0.24994 Eigenvalues --- 0.25111 0.25639 0.25813 0.26068 0.27004 Eigenvalues --- 0.27905 0.29520 0.29746 0.30144 0.30832 Eigenvalues --- 0.32038 0.33087 0.34030 0.34568 0.34683 Eigenvalues --- 0.34710 0.34933 0.34956 0.35139 0.35501 Eigenvalues --- 0.35541 0.35569 0.35594 0.35613 0.35702 Eigenvalues --- 0.35822 0.35941 0.36031 0.36270 0.36355 Eigenvalues --- 0.38731 0.40542 0.41000 0.42512 0.42787 Eigenvalues --- 0.43322 0.43623 0.46074 0.46153 0.46975 Eigenvalues --- 0.47066 0.47290 0.47543 0.47712 0.47835 Eigenvalues --- 0.48436 0.48639 0.50093 0.51713 0.52301 Eigenvalues --- 0.52776 0.53364 0.54014 0.56272 0.60080 Eigenvalues --- 0.64962 0.67017 1.31015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.05571368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90596181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85719 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24538 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 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-0.00149 D11 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 -0.00001 -0.00001 -3.11615 D13 0.03453 0.00000 0.00000 -0.00001 -0.00001 0.03451 D14 -1.55920 0.00000 0.00000 0.00003 0.00003 -1.55917 D15 2.58164 0.00000 0.00000 0.00003 0.00003 2.58167 D16 0.54202 0.00000 0.00000 0.00003 0.00003 0.54205 D17 1.55273 0.00000 0.00000 0.00004 0.00004 1.55277 D18 -0.58962 0.00000 0.00000 0.00004 0.00004 -0.58958 D19 -2.62924 0.00000 0.00000 0.00004 0.00004 -2.62920 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D26 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 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D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.501512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926428 6.673670 2 9 0 -1.989174 10.819263 2.821706 3 9 0 2.367815 9.375968 -0.054687 4 8 0 1.084461 8.418351 4.470072 5 7 0 1.125839 11.197546 5.089214 6 7 0 2.143406 10.918504 5.935348 7 7 0 2.701974 12.623264 4.566704 8 7 0 -0.492370 7.381501 6.489986 9 7 0 3.769337 4.254705 11.990075 10 6 0 3.060328 11.796716 5.583366 11 6 0 1.480049 12.213211 4.284153 12 6 0 -0.101794 10.427931 5.115962 13 6 0 -0.055066 9.191339 4.179760 14 6 0 -1.351206 8.339287 4.373912 15 6 0 -1.369019 7.117970 3.443988 16 6 0 -1.478380 7.879578 5.803373 17 6 0 -2.193868 7.228648 8.034172 18 6 0 -0.874556 7.012703 7.765492 19 6 0 2.985399 4.722494 11.278596 20 6 0 0.120998 6.429776 8.682261 21 6 0 -0.114487 6.371312 10.060176 22 6 0 0.818202 5.810006 10.914147 23 6 0 2.013881 5.301822 10.397234 24 6 0 2.264406 5.361840 9.023754 25 6 0 1.322464 5.922323 8.177968 26 6 0 0.069892 9.649338 2.730049 27 6 0 1.179058 9.294856 1.966308 28 6 0 1.283547 9.734268 0.658470 29 6 0 0.320787 10.524774 0.057947 30 6 0 -0.791010 10.885659 0.808409 31 6 0 -0.892823 10.445735 2.114731 32 1 0 4.018940 11.848100 6.080474 33 1 0 0.824867 12.618555 3.526761 34 1 0 0.912623 7.973293 5.323005 35 1 0 -2.207686 8.974834 4.140719 36 1 0 -2.744136 7.002859 8.934783 37 1 0 -1.027578 6.782073 10.475292 38 1 0 0.628859 5.770793 11.980395 39 1 0 3.191677 4.967650 8.624590 40 1 0 1.511225 5.963488 7.112519 41 1 0 1.954044 8.677380 2.399036 42 1 0 0.441171 10.847279 -0.969000 43 1 0 -1.579453 11.502636 0.394544 44 1 0 -0.929753 11.081008 4.841497 45 1 0 -0.239910 10.104656 6.146955 46 1 0 -0.486925 6.499175 3.616890 47 1 0 -2.260033 6.514180 3.627448 48 1 0 -1.377302 7.427934 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917730 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234232 4.799736 0.000000 5 N 5.482051 3.871433 5.596460 2.847626 0.000000 6 N 5.977230 5.175213 6.189531 3.085314 1.352499 7 N 7.665677 5.320367 5.658078 4.506326 2.188582 8 N 2.551362 5.245465 7.415611 2.764327 4.375267 9 N 9.342021 12.661471 13.163126 9.005274 10.139675 10 C 7.254673 5.837778 6.174725 4.069008 2.084572 11 C 6.630327 4.014641 5.259621 3.819950 1.343564 12 C 4.117888 2.996490 5.825908 2.421320 1.449174 13 C 4.045196 2.869707 4.882108 1.407236 2.499302 14 C 2.847115 2.994433 5.875229 2.438846 3.849292 15 C 3.697775 3.804129 5.594927 2.960304 5.057077 16 C 1.734565 4.218175 7.165840 2.938728 4.277954 17 C 1.718386 6.332790 9.531505 4.986547 5.953603 18 C 2.540037 6.338241 8.789380 4.083307 5.355087 19 C 8.187407 11.551449 12.267010 7.976775 9.148373 20 C 3.984808 7.620139 9.490125 4.756598 6.054033 21 C 4.699679 8.700240 10.839752 6.072653 7.038566 22 C 6.072286 9.922783 11.637556 6.957044 7.940408 23 C 6.758193 10.190939 11.223483 6.760756 7.982685 24 C 6.291556 9.292029 9.926833 5.609862 7.129685 25 C 4.977352 7.977249 8.988717 4.476080 6.116130 26 C 5.273586 2.369995 3.620765 2.360584 3.012910 27 C 6.427571 3.618455 2.346091 2.654438 3.657266 28 C 7.590283 4.070320 1.346331 4.037274 4.668784 29 C 7.835926 3.614001 2.350057 4.948440 5.139492 30 C 6.923989 2.343793 3.605867 4.797163 4.700731 31 C 5.610627 1.356953 4.059869 3.683418 3.672569 32 H 8.042991 6.911983 6.817466 4.792467 3.126636 33 H 6.810398 3.413705 5.071669 4.312648 2.133332 34 H 4.118747 4.772470 5.744967 0.977292 3.239742 35 H 2.847544 2.278039 6.220735 3.355053 4.117339 36 H 2.453638 7.246007 10.610102 6.049415 6.881897 37 H 4.423385 8.706374 11.363865 6.572730 7.289955 38 H 6.768908 10.780666 12.683235 7.976346 8.785501 39 H 7.115221 9.734272 9.769435 5.797217 7.455078 40 H 4.919308 7.364945 7.984210 3.631943 5.624736 41 H 6.569801 4.507247 2.584567 2.261075 3.778124 42 H 8.867529 4.502978 2.590885 5.991412 6.106833 43 H 7.360221 2.554600 4.506157 5.763608 5.426933 44 H 4.183764 2.295744 6.144407 3.359280 2.073741 45 H 3.538318 3.824640 6.766947 2.722044 2.044136 46 H 4.193664 4.642438 5.468634 2.623054 5.181066 47 H 3.433585 4.388203 6.570002 3.939736 5.961108 48 H 4.592881 3.472067 4.882125 3.366861 5.264951 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445821 6.432645 0.000000 9 N 9.149294 11.237369 7.628235 0.000000 10 C 1.317533 1.358382 5.739141 9.921216 0.000000 11 C 2.200627 1.319500 5.665824 11.311936 2.087752 12 C 2.439873 3.603094 3.364703 10.017375 3.477220 13 C 3.301283 4.419174 2.967135 9.999872 4.296950 14 C 4.615491 5.900669 2.476433 10.045382 5.733954 15 C 5.743524 6.938424 3.180576 10.374805 6.788720 16 C 4.729675 6.442613 1.300667 8.885579 5.999354 17 C 6.068941 8.068115 2.302819 7.749407 7.381075 18 C 5.264295 7.382561 1.381664 6.857068 6.567478 19 C 8.224949 10.370728 6.488142 1.157405 9.082174 20 C 5.637760 7.871374 2.467401 5.383581 6.859070 21 C 6.541348 8.786216 3.729549 4.825828 7.717272 22 C 7.255436 9.500480 4.874464 3.505107 8.323764 23 C 7.174421 9.384671 5.086546 2.591374 8.151811 24 C 6.358412 8.531415 4.254272 3.505656 7.340122 25 C 5.537609 7.736077 2.876127 4.827038 6.652866 26 C 4.022957 4.375544 4.426776 11.337373 4.657827 27 C 4.395392 4.489947 5.188280 11.514710 4.783470 28 C 5.476059 5.062857 6.534215 12.830044 5.627188 29 C 6.166102 5.513855 7.205034 13.913373 6.297077 30 C 5.907401 5.417101 6.681962 13.776645 6.201858 31 C 4.902990 4.865837 5.356561 12.553366 5.429916 32 H 2.098294 2.150995 6.361613 9.625244 1.081061 33 H 3.229553 2.145934 6.159752 12.257714 3.146797 34 H 3.250240 5.039444 1.919913 8.150983 4.393061 35 H 5.092205 6.131661 3.316636 10.936947 6.147864 36 H 6.943843 8.962655 3.345274 7.701460 8.240441 37 H 6.912039 9.107166 4.065517 5.629614 8.111015 38 H 8.083030 10.306163 5.830621 3.487293 9.118431 39 H 6.613891 8.678403 4.894427 3.488333 7.476793 40 H 5.132014 7.228532 2.532331 5.639996 6.226121 41 H 4.190943 4.563790 4.939647 10.716500 4.592829 42 H 7.111449 6.237737 8.277656 14.915641 7.120036 43 H 6.700850 6.082214 7.437735 14.683268 6.966916 44 H 3.266072 3.955188 4.073717 10.944497 4.121087 45 H 2.527315 4.182733 2.756262 9.189017 3.751302 46 H 5.641309 6.969626 3.005529 9.657310 6.671880 47 H 6.641893 7.926198 3.474334 10.554243 7.748357 48 H 6.090495 6.952434 4.187090 11.338877 6.994785 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391045 1.551715 0.000000 14 C 4.799099 2.544426 1.563223 0.000000 15 C 5.897843 3.918826 2.562556 1.535152 0.000000 16 C 5.462665 2.976848 2.526392 1.506939 2.481674 17 C 7.239211 4.809172 4.825259 3.916772 4.665021 18 C 6.686492 4.391009 4.274985 3.672852 4.350974 19 C 10.358531 8.947673 8.922359 8.919754 9.277950 20 C 7.391785 5.362216 5.284860 4.937153 5.489377 21 C 8.368559 6.395434 6.521915 6.142963 6.775345 22 C 9.240990 7.469309 7.586039 7.340182 7.892908 23 C 9.242404 7.657997 7.620096 7.538595 7.942924 24 C 8.367815 6.821659 6.596158 6.599915 6.886186 25 C 7.400129 5.630710 5.345065 5.240331 5.575322 26 C 3.313189 2.515604 1.525463 2.537329 2.997999 27 C 3.738956 3.583958 2.536364 3.621036 3.662658 28 C 4.396516 4.719065 3.806066 4.763655 4.651906 29 C 4.696331 5.076561 4.348409 5.118542 5.091860 30 C 4.359002 4.386291 3.844260 4.417085 4.634204 31 C 3.668908 3.103777 2.557282 3.122681 3.614928 32 H 3.131461 4.464036 5.221936 6.637966 7.639063 33 H 1.080374 2.860611 3.598124 4.874946 5.922535 34 H 4.402056 2.664049 1.930562 2.481865 3.077040 35 H 4.909893 2.738133 2.163833 1.091722 2.153310 36 H 8.162100 5.770311 5.884793 4.952559 5.661539 37 H 8.609045 6.547654 6.810585 6.305274 7.047599 38 H 10.072807 8.327259 8.545046 8.269003 8.869987 39 H 8.617844 7.278193 6.938113 7.076298 7.229278 40 H 6.860005 5.149692 4.633937 4.619296 4.804868 41 H 4.034903 3.830481 2.733433 3.865116 3.816599 42 H 5.526360 6.123514 5.431217 6.168415 6.054667 43 H 4.999452 5.062632 4.689744 5.088638 5.344968 44 H 2.720232 1.089659 2.184908 2.813058 4.225122 45 H 3.297619 1.089279 2.176735 2.737735 4.183446 46 H 6.079839 4.222638 2.784075 2.169349 1.091280 47 H 6.848243 4.710745 3.511995 2.171219 1.091845 48 H 5.884036 4.244482 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027135 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542410 4.933605 3.763197 2.452123 2.418947 25 C 4.161042 3.753898 2.487159 3.717370 1.398334 26 C 3.869692 6.254444 5.761902 10.288422 6.767349 27 C 4.877300 7.243260 6.561714 10.530341 7.377817 28 C 6.126838 8.530623 7.910379 11.865971 8.755136 29 C 6.576016 8.989333 8.553932 12.910058 9.549226 30 C 5.870150 8.219087 7.962900 12.722841 9.093084 31 C 4.531458 6.861643 6.611894 11.479221 7.764548 32 H 6.785756 7.984689 7.082842 8.880481 7.163901 33 H 5.739844 7.647262 7.230523 11.274158 8.085517 34 H 2.440580 4.189894 3.175293 7.094587 3.780703 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820225 2.742029 2.723898 4.581611 2.158310 38 H 6.858793 5.066144 4.644137 2.672963 3.401452 39 H 6.184499 5.870673 4.631904 2.673275 3.401501 40 H 3.784574 4.022162 2.686852 4.590148 2.148079 41 H 4.899748 7.145542 6.290547 9.775041 6.920310 42 H 7.639173 10.054603 9.629459 13.928019 10.619024 43 H 6.510928 8.775443 8.659518 13.611421 9.864668 44 H 3.387528 5.160604 5.010379 9.858771 6.122867 45 H 2.569597 3.956130 3.547198 8.105802 4.479148 46 H 2.769333 4.791469 4.198198 8.597405 5.102192 47 H 2.685133 4.464758 4.392207 9.448003 5.588162 48 H 3.436935 5.698758 5.407210 10.257785 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025836 7.925229 6.718586 27 C 8.702359 9.609278 9.365989 8.151941 7.069601 28 C 10.082462 10.990691 10.724900 9.489899 8.430616 29 C 10.839064 11.846246 11.706693 10.527072 9.387260 30 C 10.316598 11.422686 11.445183 10.360504 9.133010 31 C 8.963081 10.091943 10.173919 9.140497 7.882359 32 H 7.932115 8.370645 8.093728 7.335725 6.839978 33 H 9.088231 10.046385 10.107014 9.216785 8.168283 34 H 5.105104 5.995798 5.839292 4.726791 3.539104 35 H 6.797042 8.065449 8.393845 7.543035 6.170832 36 H 2.929235 4.246297 5.260325 5.271277 4.275226 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056439 8.681541 7.414582 6.433140 42 H 11.915778 12.912221 12.744284 11.544235 10.425876 43 H 11.040881 12.199050 12.305118 11.267115 10.007132 44 H 7.076758 8.228966 8.539917 7.771924 6.543435 45 H 5.409888 6.503056 6.797916 6.086204 4.904889 46 H 6.455307 7.445017 7.325350 6.172320 4.940656 47 H 6.782608 7.941497 8.097293 7.135723 5.821667 48 H 7.837350 8.942432 8.944962 7.838037 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626267 5.613407 6.430302 7.190157 7.201151 33 H 3.165594 3.688826 4.093482 4.082975 3.606026 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762663 4.037389 4.989139 5.046238 4.094205 36 H 7.308989 8.318915 9.601051 10.029749 9.215682 37 H 8.331532 9.142544 10.508413 11.151098 10.504475 38 H 10.046117 10.630319 12.013482 12.839004 12.368960 39 H 8.149194 8.191951 9.477377 10.607121 10.581933 40 H 5.904996 6.139368 7.478327 8.484661 8.322851 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739924 3.987999 4.920379 4.975501 4.040200 45 H 3.461002 4.488547 5.708028 6.129185 5.423445 46 H 3.319648 3.649076 4.727859 5.433593 5.217401 47 H 4.007879 4.724288 5.633894 5.957083 5.405075 48 H 2.671973 3.194763 3.927386 4.236575 3.850400 31 32 33 34 35 31 C 0.000000 32 H 6.466773 0.000000 33 H 3.108928 4.161388 0.000000 34 H 4.434594 5.023653 4.981230 0.000000 35 H 2.827904 7.126653 4.780170 3.483851 0.000000 36 H 7.860907 8.795604 8.574411 5.230542 5.211479 37 H 9.129050 8.393235 9.261650 5.632890 6.806443 38 H 11.022792 9.123343 10.880910 7.018004 8.931540 39 H 9.437734 7.382241 9.493471 5.012828 8.081816 40 H 7.130769 6.479384 7.590696 2.756810 5.632948 41 H 3.363415 5.279228 4.252019 3.182749 4.521276 42 H 3.383811 7.968510 4.847320 6.933353 6.052415 43 H 2.132497 7.986936 4.103268 6.554115 4.562706 44 H 2.800034 5.158785 2.677924 3.644735 2.561283 45 H 4.098958 4.602371 3.784026 2.559284 3.028800 46 H 4.242237 7.415057 6.259053 2.653788 3.060115 47 H 4.428849 8.596135 6.840332 3.881967 2.514161 48 H 3.069518 7.887954 5.750372 3.754775 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744369 4.292300 4.950952 2.470217 0.000000 41 H 8.221490 8.815224 10.099843 7.351963 5.456943 42 H 11.091017 12.233353 13.910168 11.583277 9.503020 43 H 9.723176 11.144942 13.113452 11.541377 9.239352 44 H 6.056259 7.087316 9.032803 8.286804 6.107776 45 H 4.864595 5.513119 7.318891 6.656072 4.598702 46 H 5.799024 6.885493 8.468987 6.399590 4.061894 47 H 5.351725 6.963022 8.869614 7.555417 5.164432 48 H 6.691923 8.110873 9.929655 8.105690 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478765 5.974608 4.513897 0.000000 45 H 4.571373 7.186945 6.069510 1.770132 0.000000 46 H 3.490856 6.387313 6.050765 4.763293 4.411547 47 H 4.893554 6.870196 5.983273 4.909122 4.829113 48 H 3.557946 5.131639 4.544982 4.417827 4.745009 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299103 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513154571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1300 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2043 1001. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000002 0.000000708 0.000000262 2 9 0.000000513 0.000001064 0.000000656 3 9 -0.000000199 0.000000342 -0.000000202 4 8 0.000000017 -0.000000307 0.000000075 5 7 0.000000314 0.000000219 0.000000342 6 7 0.000000838 -0.000000233 0.000000500 7 7 0.000001199 -0.000000370 0.000000724 8 7 -0.000000250 0.000000221 -0.000000235 9 7 -0.000000483 -0.000002111 -0.000001158 10 6 0.000001165 -0.000001048 0.000000184 11 6 0.000000852 -0.000000572 0.000000238 12 6 0.000000396 -0.000000197 0.000000285 13 6 -0.000000187 0.000000774 -0.000000017 14 6 -0.000000199 0.000000485 0.000000187 15 6 -0.000000568 0.000000940 -0.000000042 16 6 0.000000072 0.000000519 0.000000134 17 6 -0.000000229 0.000000233 0.000000015 18 6 -0.000000162 -0.000000037 -0.000000075 19 6 -0.000000454 -0.000001742 -0.000000995 20 6 -0.000000201 -0.000000555 -0.000000320 21 6 -0.000000067 -0.000000637 -0.000000309 22 6 0.000000021 -0.000001213 -0.000000590 23 6 -0.000000495 -0.000001279 -0.000000718 24 6 -0.000000507 -0.000001122 -0.000000704 25 6 -0.000000399 -0.000000837 -0.000000556 26 6 -0.000000055 0.000000536 0.000000229 27 6 -0.000000122 0.000000395 0.000000014 28 6 -0.000000463 0.000000634 0.000000409 29 6 0.000000036 0.000000958 0.000000223 30 6 0.000000210 0.000001121 0.000000488 31 6 0.000000070 0.000000863 0.000000753 32 1 0.000000968 -0.000001071 0.000000192 33 1 0.000000930 0.000000269 0.000000627 34 1 -0.000000096 -0.000000153 -0.000000159 35 1 -0.000000065 0.000000944 0.000000351 36 1 -0.000000022 0.000000172 0.000000077 37 1 0.000000020 -0.000000505 -0.000000150 38 1 -0.000000072 -0.000001239 -0.000000550 39 1 -0.000000648 -0.000001353 -0.000000954 40 1 -0.000000528 -0.000000588 -0.000000628 41 1 -0.000000317 0.000000120 -0.000000202 42 1 -0.000000092 0.000001106 0.000000408 43 1 0.000000241 0.000001437 0.000000717 44 1 0.000000667 0.000000540 0.000000516 45 1 0.000000537 -0.000000001 0.000000307 46 1 -0.000000789 0.000000544 -0.000000284 47 1 -0.000000767 0.000001039 -0.000000065 48 1 -0.000000630 0.000000992 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000102 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 17 68 DE= 9.09D-12 DEPred=-2.50D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00299 0.00313 0.00381 0.00696 Eigenvalues --- 0.00848 0.01024 0.01466 0.01548 0.01648 Eigenvalues --- 0.01820 0.01910 0.02042 0.02118 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02232 Eigenvalues --- 0.02236 0.02240 0.02262 0.02265 0.02270 Eigenvalues --- 0.02292 0.02297 0.02306 0.02342 0.02377 Eigenvalues --- 0.02503 0.02551 0.02575 0.03209 0.04365 Eigenvalues --- 0.04658 0.04981 0.05219 0.05463 0.05534 Eigenvalues --- 0.05613 0.06030 0.06741 0.06870 0.07219 Eigenvalues --- 0.07324 0.08479 0.08544 0.09506 0.12634 Eigenvalues --- 0.15180 0.15841 0.15915 0.15993 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16021 Eigenvalues --- 0.16050 0.16170 0.16302 0.17293 0.17374 Eigenvalues --- 0.18784 0.19447 0.21253 0.22031 0.22276 Eigenvalues --- 0.22912 0.23115 0.23320 0.23451 0.23811 Eigenvalues --- 0.24162 0.24508 0.24821 0.24986 0.24998 Eigenvalues --- 0.25119 0.25656 0.25838 0.26052 0.26849 Eigenvalues --- 0.27990 0.29535 0.29712 0.30212 0.31097 Eigenvalues --- 0.32158 0.33075 0.33963 0.34562 0.34694 Eigenvalues --- 0.34724 0.34932 0.34996 0.35210 0.35503 Eigenvalues --- 0.35542 0.35570 0.35594 0.35616 0.35705 Eigenvalues --- 0.35838 0.35942 0.36060 0.36251 0.36359 Eigenvalues --- 0.38764 0.40630 0.40955 0.42529 0.42789 Eigenvalues --- 0.43304 0.43606 0.46112 0.46318 0.46966 Eigenvalues --- 0.47120 0.47302 0.47471 0.47797 0.47918 Eigenvalues --- 0.48471 0.48646 0.49994 0.51712 0.52367 Eigenvalues --- 0.52781 0.53618 0.54016 0.56305 0.60105 Eigenvalues --- 0.65103 0.67005 1.31182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.69414834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74376436D-03 Quartic linear search produced a step of -0.54178. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 0.00000 1.96043 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 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 0.000019 0.000004 NO Predicted change in Energy=-3.413333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926447 6.673679 2 9 0 -1.989182 10.819254 2.821695 3 9 0 2.367819 9.375965 -0.054682 4 8 0 1.084463 8.418370 4.470082 5 7 0 1.125827 11.197561 5.089216 6 7 0 2.143375 10.918534 5.935381 7 7 0 2.701985 12.623252 4.566702 8 7 0 -0.492367 7.381508 6.489989 9 7 0 3.769335 4.254672 11.990056 10 6 0 3.060312 11.796729 5.583394 11 6 0 1.480063 12.213200 4.284134 12 6 0 -0.101807 10.427947 5.115955 13 6 0 -0.055069 9.191350 4.179761 14 6 0 -1.351204 8.339291 4.373915 15 6 0 -1.369007 7.117969 3.443997 16 6 0 -1.478377 7.879588 5.803378 17 6 0 -2.193863 7.228665 8.034180 18 6 0 -0.874552 7.012712 7.765497 19 6 0 2.985399 4.722468 11.278582 20 6 0 0.121001 6.429778 8.682261 21 6 0 -0.114479 6.371315 10.060177 22 6 0 0.818209 5.810000 10.914144 23 6 0 2.013882 5.301807 10.397225 24 6 0 2.264402 5.361824 9.023744 25 6 0 1.322460 5.922316 8.177962 26 6 0 0.069891 9.649340 2.730048 27 6 0 1.179060 9.294860 1.966312 28 6 0 1.283548 9.734264 0.658471 29 6 0 0.320785 10.524761 0.057941 30 6 0 -0.791015 10.885644 0.808399 31 6 0 -0.892828 10.445728 2.114724 32 1 0 4.018912 11.848121 6.080522 33 1 0 0.824901 12.618528 3.526717 34 1 0 0.912623 7.973310 5.323014 35 1 0 -2.207688 8.974831 4.140717 36 1 0 -2.744130 7.002877 8.934792 37 1 0 -1.027566 6.782082 10.475297 38 1 0 0.628870 5.770786 11.980393 39 1 0 3.191668 4.967628 8.624576 40 1 0 1.511217 5.963481 7.112513 41 1 0 1.954048 8.677390 2.399043 42 1 0 0.441168 10.847261 -0.969008 43 1 0 -1.579461 11.502614 0.394530 44 1 0 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6.332790 9.531503 4.986543 5.953594 18 C 2.540037 6.338244 8.789377 4.083304 5.355086 19 C 8.187407 11.551458 12.267001 7.976774 9.148392 20 C 3.984808 7.620144 9.490121 4.756596 6.054039 21 C 4.699680 8.700247 10.839747 6.072649 7.038570 22 C 6.072287 9.922792 11.637549 6.957041 7.940417 23 C 6.758193 10.190947 11.223476 6.760755 7.982701 24 C 6.291555 9.292035 9.926825 5.609863 7.129704 25 C 4.977351 7.977254 8.988710 4.476082 6.116144 26 C 5.273584 2.369995 3.620765 2.360585 3.012916 27 C 6.427569 3.618454 2.346091 2.654439 3.657272 28 C 7.590282 4.070319 1.346332 4.037275 4.668792 29 C 7.835925 3.614001 2.350057 4.948442 5.139502 30 C 6.923987 2.343793 3.605867 4.797164 4.700742 31 C 5.610625 1.356952 4.059869 3.683418 3.672577 32 H 8.042960 6.911998 6.817506 4.792463 3.126637 33 H 6.810406 3.413723 5.071610 4.312613 2.133332 34 H 4.118742 4.772469 5.744968 0.977292 3.239739 35 H 2.847544 2.278038 6.220735 3.355054 4.117341 36 H 2.453638 7.246008 10.610100 6.049411 6.881888 37 H 4.423387 8.706382 11.363861 6.572725 7.289953 38 H 6.768910 10.780676 12.683229 7.976342 8.785509 39 H 7.115219 9.734278 9.769427 5.797220 7.455101 40 H 4.919305 7.364947 7.984203 3.631947 5.624753 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867528 4.502978 2.590885 5.991413 6.106844 43 H 7.360219 2.554600 4.506157 5.763608 5.426944 44 H 4.183766 2.295738 6.144400 3.359279 2.073742 45 H 3.538300 3.824631 6.766951 2.722048 2.044135 46 H 4.193670 4.642437 5.468632 2.623056 5.181063 47 H 3.433596 4.388202 6.569999 3.939737 5.961106 48 H 4.592888 3.472065 4.882122 3.366862 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445816 6.432636 0.000000 9 N 9.149311 11.237373 7.628234 0.000000 10 C 1.317533 1.358382 5.739130 9.921222 0.000000 11 C 2.200627 1.319500 5.665821 11.311948 2.087752 12 C 2.439872 3.603095 3.364714 10.017402 3.477220 13 C 3.301291 4.419165 2.967138 9.999878 4.296950 14 C 4.615490 5.900664 2.476432 10.045379 5.733950 15 C 5.743528 6.938413 3.180568 10.374784 6.788717 16 C 4.729662 6.442603 1.300667 8.885578 5.999340 17 C 6.068914 8.068104 2.302819 7.749408 7.381051 18 C 5.264280 7.382551 1.381664 6.857068 6.567460 19 C 8.224964 10.370730 6.488141 1.157405 9.082177 20 C 5.637754 7.871367 2.467401 5.383580 6.859058 21 C 6.541334 8.786209 3.729549 4.825828 7.717253 22 C 7.255430 9.500476 4.874464 3.505107 8.323752 23 C 7.174430 9.384671 5.086545 2.591374 8.151809 24 C 6.358432 8.531415 4.254270 3.505655 7.340128 25 C 5.537623 7.736073 2.876125 4.827038 6.652867 26 C 4.022977 4.375542 4.426776 11.337375 4.657840 27 C 4.395422 4.489936 5.188279 11.514707 4.783486 28 C 5.476092 5.062853 6.534213 12.830039 5.627213 29 C 6.166132 5.513864 7.205033 13.913371 6.297106 30 C 5.907425 5.417118 6.681962 13.776648 6.201884 31 C 4.903008 4.865849 5.356562 12.553371 5.429934 32 H 2.098294 2.150995 6.361599 9.625245 1.081061 33 H 3.229553 2.145934 6.159753 12.257727 3.146797 34 H 3.250244 5.039423 1.919911 8.150983 4.393051 35 H 5.092204 6.131666 3.316637 10.936948 6.147865 36 H 6.943813 8.962644 3.345274 7.701461 8.240414 37 H 6.912014 9.107157 4.065517 5.629614 8.110989 38 H 8.083019 10.306159 5.830620 3.487293 9.118415 39 H 6.613923 8.678405 4.894425 3.488332 7.476808 40 H 5.132038 7.228529 2.532328 5.639996 6.226128 41 H 4.190973 4.563768 4.939645 10.716493 4.592840 42 H 7.111481 6.237749 8.277654 14.915638 7.120068 43 H 6.700872 6.082239 7.437736 14.683274 6.966944 44 H 3.266069 3.955195 4.073735 10.944531 4.121089 45 H 2.527306 4.182735 2.756277 9.189054 3.751298 46 H 5.641314 6.969608 3.005519 9.657282 6.671873 47 H 6.641894 7.926189 3.474325 10.554217 7.748353 48 H 6.090504 6.952426 4.187083 11.338855 6.994788 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391032 1.551714 0.000000 14 C 4.799094 2.544426 1.563223 0.000000 15 C 5.897831 3.918825 2.562555 1.535152 0.000000 16 C 5.462660 2.976848 2.526392 1.506938 2.481673 17 C 7.239210 4.809173 4.825258 3.916772 4.665021 18 C 6.686491 4.391018 4.274987 3.672851 4.350968 19 C 10.358542 8.947698 8.922365 8.919751 9.277930 20 C 7.391788 5.362232 5.284863 4.937152 5.489366 21 C 8.368564 6.395449 6.521918 6.142963 6.775335 22 C 9.240998 7.469328 7.586043 7.340181 7.892895 23 C 9.242413 7.658020 7.620102 7.538592 7.942906 24 C 8.367821 6.821683 6.596164 6.599911 6.886166 25 C 7.400132 5.630732 5.345071 5.240327 5.575303 26 C 3.313178 2.515603 1.525463 2.537329 2.997998 27 C 3.738932 3.583959 2.536365 3.621036 3.662657 28 C 4.396496 4.719065 3.806066 4.763654 4.651904 29 C 4.696324 5.076560 4.348408 5.118541 5.091857 30 C 4.359006 4.386289 3.844260 4.417084 4.634202 31 C 3.668911 3.103774 2.557280 3.122680 3.614926 32 H 3.131461 4.464036 5.221939 6.637962 7.639062 33 H 1.080374 2.860613 3.598106 4.874941 5.922519 34 H 4.402036 2.664054 1.930563 2.481863 3.077035 35 H 4.909899 2.738132 2.163833 1.091722 2.153309 36 H 8.162100 5.770311 5.884792 4.952559 5.661540 37 H 8.609050 6.547664 6.810587 6.305276 7.047594 38 H 10.072816 8.327277 8.545050 8.269003 8.869975 39 H 8.617850 7.278220 6.938120 7.076293 7.229255 40 H 6.860006 5.149713 4.633942 4.619290 4.804845 41 H 4.034870 3.830483 2.733434 3.865116 3.816598 42 H 5.526354 6.123513 5.431217 6.168414 6.054665 43 H 4.999464 5.062630 4.689743 5.088637 5.344966 44 H 2.720242 1.089659 2.184908 2.813063 4.225125 45 H 3.297624 1.089279 2.176735 2.737731 4.183443 46 H 6.079820 4.222638 2.784075 2.169349 1.091280 47 H 6.848235 4.710744 3.511995 2.171218 1.091845 48 H 5.884024 4.244480 2.834341 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716510 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869691 6.254443 5.761902 10.288425 6.767350 27 C 4.877299 7.243259 6.561712 10.530337 7.377815 28 C 6.126836 8.530622 7.910377 11.865966 8.755133 29 C 6.576015 8.989333 8.553931 12.910057 9.549225 30 C 5.870149 8.219087 7.962901 12.722844 9.093086 31 C 4.531457 6.861643 6.611895 11.479226 7.764550 32 H 6.785739 7.984656 7.082818 8.880479 7.163881 33 H 5.739845 7.647273 7.230530 11.274170 8.085526 34 H 2.440577 4.189890 3.175290 7.094587 3.780701 35 H 2.120352 4.267124 4.331996 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022161 2.686851 4.590148 2.148079 41 H 4.899747 7.145540 6.290545 9.775035 6.920306 42 H 7.639171 10.054602 9.629457 13.928017 10.619023 43 H 6.510927 8.775442 8.659519 13.611426 9.864670 44 H 3.387538 5.160616 5.010398 9.858804 6.122891 45 H 2.569594 3.956127 3.547210 8.105838 4.479171 46 H 2.769331 4.791467 4.198189 8.597379 5.102176 47 H 2.685134 4.464759 4.392200 9.447978 5.588148 48 H 3.436935 5.698758 5.407204 10.257765 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070829 9.025838 7.925230 6.718587 27 C 8.702357 9.609275 9.365986 8.151938 7.069598 28 C 10.082460 10.990688 10.724896 9.489895 8.430612 29 C 10.839064 11.846246 11.706692 10.527069 9.387258 30 C 10.316602 11.422690 11.445185 10.360504 9.133010 31 C 8.963085 10.091948 10.173923 9.140499 7.882361 32 H 7.932086 8.370622 8.093720 7.335728 6.839976 33 H 9.088246 10.046401 10.107025 9.216790 8.168286 34 H 5.105100 5.995795 5.839291 4.726793 3.539106 35 H 6.797046 8.065453 8.393846 7.543034 6.170830 36 H 2.929237 4.246298 5.260326 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263762 9.056434 8.681535 7.414577 6.433136 42 H 11.915778 12.912221 12.744282 11.544231 10.425872 43 H 11.040885 12.199056 12.305122 11.267117 10.007132 44 H 7.076784 8.228996 8.539948 7.771954 6.543462 45 H 5.409908 6.503083 6.797949 6.086240 4.904921 46 H 6.455293 7.444998 7.325326 6.172293 4.940631 47 H 6.782597 7.941481 8.097271 7.135698 5.821644 48 H 7.837341 8.942420 8.944945 7.838016 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626285 5.613433 6.430338 7.190195 7.201184 33 H 3.165565 3.688776 4.093431 4.082940 3.606012 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762664 4.037390 4.989139 5.046238 4.094204 36 H 7.308989 8.318913 9.601050 10.029748 9.215682 37 H 8.331534 9.142542 10.508411 11.151099 10.504479 38 H 10.046119 10.630316 12.013479 12.839005 12.368965 39 H 8.149195 8.191948 9.477372 10.607118 10.581933 40 H 5.904996 6.139365 7.478322 8.484656 8.322849 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739919 3.987993 4.920371 4.975492 4.040191 45 H 3.461002 4.488550 5.708029 6.129184 5.423441 46 H 3.319647 3.649075 4.727857 5.433591 5.217400 47 H 4.007877 4.724286 5.633891 5.957080 5.405073 48 H 2.671971 3.194761 3.927383 4.236572 3.850397 31 32 33 34 35 31 C 0.000000 32 H 6.466796 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023645 4.981207 0.000000 35 H 2.827904 7.126653 4.780180 3.483850 0.000000 36 H 7.860907 8.795566 8.574426 5.230537 5.211480 37 H 9.129054 8.393196 9.261668 5.632884 6.806449 38 H 11.022797 9.123314 10.880929 7.018000 8.931544 39 H 9.437736 7.382258 9.493473 5.012832 8.081814 40 H 7.130769 6.479392 7.590692 2.756816 5.632944 41 H 3.363415 5.279250 4.251963 3.182750 4.521277 42 H 3.383811 7.968553 4.847286 6.933354 6.052414 43 H 2.132497 7.986969 4.103269 6.554115 4.562705 44 H 2.800026 5.158785 2.677940 3.644742 2.561288 45 H 4.098954 4.602365 3.784035 2.559295 3.028793 46 H 4.242235 7.415054 6.259027 2.653783 3.060115 47 H 4.428847 8.596131 6.840322 3.881963 2.514161 48 H 3.069516 7.887960 5.750352 3.754771 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744367 4.292300 4.950951 2.470218 0.000000 41 H 8.221488 8.815219 10.099837 7.351959 5.456940 42 H 11.091017 12.233355 13.910169 11.583272 9.503014 43 H 9.723176 11.144949 13.113459 11.541377 9.239350 44 H 6.056271 7.087339 9.032833 8.286835 6.107800 45 H 4.864591 5.513131 7.318915 6.656111 4.598735 46 H 5.799023 6.885483 8.468970 6.399559 4.061867 47 H 5.351727 6.963017 8.869600 7.555387 5.164405 48 H 6.691923 8.110869 9.929644 8.105665 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478761 5.974599 4.513889 0.000000 45 H 4.571379 7.186944 6.069505 1.770132 0.000000 46 H 3.490855 6.387311 6.050763 4.763295 4.411547 47 H 4.893553 6.870192 5.983270 4.909126 4.829110 48 H 3.557944 5.131636 4.544980 4.417827 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299103 0.0724515 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514792077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000010 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000021 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2374. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2367 79. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 0.000000641 0.000000210 2 9 0.000000324 0.000001132 0.000000671 3 9 -0.000000413 0.000000399 -0.000000042 4 8 -0.000000106 -0.000000028 -0.000000160 5 7 0.000000745 -0.000000151 0.000000464 6 7 0.000000678 -0.000000606 0.000000237 7 7 0.000000997 -0.000000542 0.000000486 8 7 -0.000000140 0.000000159 -0.000000040 9 7 -0.000000373 -0.000002148 -0.000001031 10 6 0.000000967 -0.000000699 0.000000282 11 6 0.000000909 -0.000000146 0.000000386 12 6 0.000000500 0.000000306 0.000000411 13 6 0.000000013 0.000000209 0.000000230 14 6 -0.000000130 0.000000748 0.000000118 15 6 -0.000000671 0.000000760 -0.000000099 16 6 -0.000000138 0.000000440 0.000000144 17 6 -0.000000032 0.000000173 0.000000042 18 6 -0.000000216 -0.000000048 -0.000000146 19 6 -0.000000686 -0.000001618 -0.000001213 20 6 -0.000000238 -0.000000509 -0.000000398 21 6 -0.000000092 -0.000000711 -0.000000223 22 6 -0.000000120 -0.000001141 -0.000000549 23 6 -0.000000235 -0.000001391 -0.000000715 24 6 -0.000000472 -0.000001152 -0.000000646 25 6 -0.000000397 -0.000000771 -0.000000571 26 6 0.000000048 0.000000549 0.000000219 27 6 -0.000000189 0.000000355 0.000000082 28 6 -0.000000145 0.000000606 -0.000000016 29 6 -0.000000033 0.000000929 0.000000400 30 6 0.000000131 0.000001147 0.000000584 31 6 0.000000170 0.000000976 0.000000367 32 1 0.000000999 -0.000001154 0.000000205 33 1 0.000000954 0.000000195 0.000000680 34 1 -0.000000181 -0.000000105 -0.000000156 35 1 -0.000000013 0.000000948 0.000000389 36 1 -0.000000054 0.000000223 0.000000057 37 1 0.000000045 -0.000000524 -0.000000166 38 1 -0.000000077 -0.000001242 -0.000000536 39 1 -0.000000646 -0.000001315 -0.000000953 40 1 -0.000000515 -0.000000606 -0.000000580 41 1 -0.000000295 0.000000068 -0.000000139 42 1 -0.000000054 0.000001102 0.000000399 43 1 0.000000289 0.000001431 0.000000742 44 1 0.000000671 0.000000471 0.000000602 45 1 0.000000481 -0.000000005 0.000000309 46 1 -0.000000756 0.000000564 -0.000000261 47 1 -0.000000749 0.000001061 -0.000000066 48 1 -0.000000647 0.000001022 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002148 RMS 0.000000618 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 0.000000062 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 69 DE= 2.68D-11 DEPred=-3.41D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00244 0.00297 0.00409 0.00654 Eigenvalues --- 0.00844 0.01019 0.01450 0.01541 0.01653 Eigenvalues --- 0.01820 0.01906 0.02030 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02232 Eigenvalues --- 0.02237 0.02242 0.02260 0.02264 0.02272 Eigenvalues --- 0.02292 0.02296 0.02304 0.02342 0.02372 Eigenvalues --- 0.02503 0.02531 0.02557 0.03202 0.04381 Eigenvalues --- 0.04659 0.04978 0.05198 0.05473 0.05527 Eigenvalues --- 0.05615 0.06005 0.06741 0.06935 0.07236 Eigenvalues --- 0.07347 0.08451 0.08563 0.09534 0.12642 Eigenvalues --- 0.15195 0.15811 0.15888 0.15985 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16020 Eigenvalues --- 0.16025 0.16104 0.16283 0.17298 0.17427 Eigenvalues --- 0.18732 0.19415 0.21317 0.22031 0.22253 Eigenvalues --- 0.22844 0.23101 0.23295 0.23366 0.23714 Eigenvalues --- 0.24155 0.24524 0.24818 0.24981 0.24998 Eigenvalues --- 0.25139 0.25659 0.25821 0.26070 0.27007 Eigenvalues --- 0.28012 0.29561 0.29759 0.30226 0.30934 Eigenvalues --- 0.31984 0.33052 0.34005 0.34565 0.34690 Eigenvalues --- 0.34712 0.34940 0.34974 0.35145 0.35503 Eigenvalues --- 0.35541 0.35572 0.35597 0.35610 0.35694 Eigenvalues --- 0.35827 0.35930 0.36031 0.36258 0.36311 Eigenvalues --- 0.38637 0.40587 0.40824 0.42538 0.42778 Eigenvalues --- 0.43368 0.43684 0.46108 0.46236 0.46992 Eigenvalues --- 0.47106 0.47288 0.47536 0.47801 0.47834 Eigenvalues --- 0.48410 0.48645 0.50138 0.51682 0.52280 Eigenvalues --- 0.52749 0.53375 0.54017 0.56245 0.60098 Eigenvalues --- 0.64902 0.67055 1.30911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.97776765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80745660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 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-3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.447014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.926317 6.673633 2 9 0 -1.989169 10.819299 2.821721 3 9 0 2.367770 9.375936 -0.054713 4 8 0 1.084443 8.418340 4.470058 5 7 0 1.125873 11.197510 5.089233 6 7 0 2.143406 10.918452 5.935406 7 7 0 2.702076 12.623158 4.566737 8 7 0 -0.492372 7.381533 6.489990 9 7 0 3.769381 4.254832 11.990097 10 6 0 3.060370 11.796624 5.583431 11 6 0 1.480145 12.213142 4.284157 12 6 0 -0.101785 10.427935 5.115959 13 6 0 -0.055077 9.191342 4.179755 14 6 0 -1.351226 8.339308 4.373913 15 6 0 -1.369072 7.118004 3.443971 16 6 0 -1.478393 7.879574 5.803368 17 6 0 -2.193897 7.228544 8.034134 18 6 0 -0.874567 7.012680 7.765479 19 6 0 2.985434 4.722595 11.278612 20 6 0 0.120999 6.429785 8.682254 21 6 0 -0.114516 6.371269 10.060163 22 6 0 0.818184 5.809993 10.914141 23 6 0 2.013905 5.301892 10.397242 24 6 0 2.264459 5.361962 9.023770 25 6 0 1.322505 5.922414 8.177977 26 6 0 0.069878 9.649342 2.730045 27 6 0 1.179031 9.294843 1.966293 28 6 0 1.283515 9.734254 0.658454 29 6 0 0.320764 10.524779 0.057941 30 6 0 -0.791021 10.885681 0.808414 31 6 0 -0.892830 10.445756 2.114736 32 1 0 4.018967 11.847987 6.080569 33 1 0 0.825002 12.618490 3.526735 34 1 0 0.912613 7.973301 5.323003 35 1 0 -2.207700 8.974872 4.140742 36 1 0 -2.744174 7.002700 8.934725 37 1 0 -1.027641 6.781967 10.475268 38 1 0 0.628817 5.770738 11.980383 39 1 0 3.191763 4.967837 8.624618 40 1 0 1.511290 5.963617 7.112534 41 1 0 1.954009 8.677352 2.399013 42 1 0 0.441144 10.847283 -0.969006 43 1 0 -1.579457 11.502672 0.394558 44 1 0 -0.929719 11.081037 4.841481 45 1 0 -0.239928 10.104663 6.146949 46 1 0 -0.486982 6.499197 3.616848 47 1 0 -2.260089 6.514222 3.627440 48 1 0 -1.377371 7.427982 2.397729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917783 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647820 4.234231 4.799737 0.000000 5 N 5.482132 3.871452 5.596483 2.847610 0.000000 6 N 5.977278 5.175233 6.189606 3.085321 1.352499 7 N 7.665764 5.320410 5.658093 4.506283 2.188582 8 N 2.551362 5.245458 7.415605 2.764315 4.375217 9 N 9.342020 12.661447 13.163118 9.005258 10.139568 10 C 7.254733 5.837812 6.174795 4.068992 2.084573 11 C 6.630427 4.014680 5.259602 3.819904 1.343564 12 C 4.117977 2.996483 5.825912 2.421322 1.449174 13 C 4.045229 2.869706 4.882109 1.407237 2.499301 14 C 2.847113 2.994433 5.875224 2.438847 3.849289 15 C 3.697718 3.804116 5.594911 2.960315 5.057076 16 C 1.734567 4.218186 7.165834 2.938726 4.277955 17 C 1.718387 6.332826 9.531503 4.986559 5.953655 18 C 2.540037 6.338251 8.789376 4.083307 5.355078 19 C 8.187406 11.551428 12.267003 7.976760 9.148273 20 C 3.984808 7.620137 9.490120 4.756592 6.053989 21 C 4.699678 8.700249 10.839764 6.072666 7.038559 22 C 6.072285 9.922784 11.637565 6.957052 7.940376 23 C 6.758193 10.190923 11.223477 6.760744 7.982599 24 C 6.291556 9.292002 9.926808 5.609829 7.129557 25 C 4.977352 7.977227 8.988692 4.476045 6.116015 26 C 5.273612 2.369995 3.620764 2.360584 3.012926 27 C 6.427581 3.618454 2.346091 2.654438 3.657284 28 C 7.590292 4.070320 1.346332 4.037275 4.668809 29 C 7.835943 3.614002 2.350057 4.948441 5.139520 30 C 6.924017 2.343793 3.605867 4.797163 4.700759 31 C 5.610663 1.356953 4.059869 3.683418 3.672592 32 H 8.043035 6.912017 6.817563 4.792458 3.126637 33 H 6.810519 3.413750 5.071594 4.312590 2.133333 34 H 4.118761 4.772468 5.744972 0.977292 3.239700 35 H 2.847552 2.278044 6.220741 3.355053 4.117338 36 H 2.453638 7.246053 10.610100 6.049430 6.881970 37 H 4.423384 8.706398 11.363890 6.572759 7.289994 38 H 6.768907 10.780673 12.683255 7.976363 8.785492 39 H 7.115221 9.734232 9.769395 5.797166 7.454909 40 H 4.919310 7.364912 7.984166 3.631878 5.624583 41 H 6.569803 4.507246 2.584567 2.261075 3.778134 42 H 8.867543 4.502978 2.590885 5.991412 6.106863 43 H 7.360255 2.554600 4.506157 5.763608 5.426962 44 H 4.183895 2.295729 6.144389 3.359280 2.073742 45 H 3.538399 3.824616 6.766960 2.722060 2.044136 46 H 4.193610 4.642421 5.468601 2.623061 5.181059 47 H 3.433493 4.388197 6.569987 3.939742 5.961105 48 H 4.592829 3.472044 4.882118 3.366881 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445749 6.432576 0.000000 9 N 9.149149 11.237184 7.628235 0.000000 10 C 1.317534 1.358382 5.739064 9.921023 0.000000 11 C 2.200627 1.319500 5.665771 11.311799 2.087753 12 C 2.439873 3.603094 3.364682 10.017330 3.477220 13 C 3.301294 4.419164 2.967123 9.999852 4.296953 14 C 4.615484 5.900662 2.476438 10.045388 5.733947 15 C 5.743531 6.938413 3.180611 10.374860 6.788721 16 C 4.729656 6.442606 1.300666 8.885578 5.999335 17 C 6.068960 8.068163 2.302819 7.749406 7.381099 18 C 5.264255 7.382533 1.381665 6.857067 6.567433 19 C 8.224811 10.370558 6.488142 1.157405 9.081993 20 C 5.637681 7.871297 2.467402 5.383580 6.858977 21 C 6.541308 8.786185 3.729550 4.825827 7.717221 22 C 7.255369 9.500411 4.874465 3.505106 8.323678 23 C 7.174295 9.384526 5.086546 2.591373 8.151651 24 C 6.358242 8.531215 4.254272 3.505655 7.339911 25 C 5.537455 7.735907 2.876127 4.827038 6.652683 26 C 4.022996 4.375555 4.426768 11.337356 4.657862 27 C 4.395450 4.489951 5.188272 11.514698 4.783517 28 C 5.476126 5.062880 6.534209 12.830032 5.627253 29 C 6.166165 5.513899 7.205028 13.913358 6.297148 30 C 5.907451 5.417153 6.681957 13.776627 6.201920 31 C 4.903028 4.865875 5.356554 12.553346 5.429961 32 H 2.098294 2.150995 6.361526 9.625010 1.081061 33 H 3.229553 2.145934 6.159714 12.257595 3.146797 34 H 3.250201 5.039374 1.919903 8.150968 4.393004 35 H 5.092194 6.131669 3.316632 10.936940 6.147861 36 H 6.943880 8.962729 3.345274 7.701459 8.240486 37 H 6.912048 9.107198 4.065517 5.629613 8.111023 38 H 8.082988 10.306125 5.830621 3.487292 9.118374 39 H 6.613678 8.678141 4.894427 3.488333 7.476524 40 H 5.131821 7.228315 2.532333 5.639995 6.225895 41 H 4.190999 4.563772 4.939638 10.716490 4.592865 42 H 7.111516 6.237788 8.277650 14.915627 7.120114 43 H 6.700896 6.082277 7.437730 14.683248 6.966979 44 H 3.266068 3.955193 4.073719 10.944466 4.121087 45 H 2.527308 4.182736 2.756236 9.188986 3.751300 46 H 5.641317 6.969597 3.005576 9.657385 6.671873 47 H 6.641891 7.926189 3.474370 10.554306 7.748352 48 H 6.090517 6.952434 4.187121 11.338936 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391029 1.551715 0.000000 14 C 4.799094 2.544425 1.563221 0.000000 15 C 5.897828 3.918827 2.562556 1.535153 0.000000 16 C 5.462670 2.976865 2.526397 1.506940 2.481672 17 C 7.239276 4.809239 4.825284 3.916773 4.664993 18 C 6.686484 4.391027 4.274991 3.672855 4.350984 19 C 10.358407 8.947632 8.922341 8.919759 9.278001 20 C 7.391736 5.362210 5.284855 4.937158 5.489405 21 C 8.368552 6.395456 6.521927 6.142969 6.775361 22 C 9.240952 7.469314 7.586044 7.340188 7.892935 23 C 9.242299 7.657964 7.620082 7.538600 7.942971 24 C 8.367661 6.821597 6.596126 6.599920 6.886247 25 C 7.399996 5.630655 5.345035 5.240335 5.575378 26 C 3.313184 2.515603 1.525464 2.537327 2.997989 27 C 3.738935 3.583961 2.536365 3.621033 3.662647 28 C 4.396507 4.719067 3.806067 4.763651 4.651890 29 C 4.696343 5.076560 4.348409 5.118539 5.091842 30 C 4.359029 4.386287 3.844260 4.417084 4.634187 31 C 3.668930 3.103773 2.557282 3.122680 3.614914 32 H 3.131462 4.464036 5.221943 6.637957 7.639067 33 H 1.080374 2.860611 3.598099 4.874944 5.922513 34 H 4.401993 2.664038 1.930560 2.481874 3.077073 35 H 4.909904 2.738123 2.163831 1.091723 2.153310 36 H 8.162191 5.770393 5.884822 4.952558 5.661501 37 H 8.609094 6.547709 6.810613 6.305279 7.047598 38 H 10.072796 8.327280 8.545059 8.269009 8.870007 39 H 8.617638 7.278105 6.938066 7.076302 7.229352 40 H 6.859828 5.149607 4.633886 4.619302 4.804940 41 H 4.034864 3.830486 2.733433 3.865111 3.816591 42 H 5.526375 6.123514 5.431217 6.168413 6.054648 43 H 4.999491 5.062628 4.689744 5.088637 5.344950 44 H 2.720241 1.089659 2.184909 2.813071 4.225127 45 H 3.297625 1.089279 2.176735 2.737721 4.183442 46 H 6.079807 4.222640 2.784071 2.169348 1.091280 47 H 6.848234 4.710745 3.511994 2.171219 1.091845 48 H 5.884026 4.244480 2.834346 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228451 1.363600 0.000000 19 C 7.737607 6.605444 5.699666 0.000000 20 C 3.598323 2.533144 1.473565 4.226176 0.000000 21 C 4.717568 3.027134 2.500931 3.716509 1.399115 22 C 5.973059 4.402200 3.771728 2.451988 2.418993 23 C 6.320148 5.196332 4.265705 1.433969 2.792207 24 C 5.542410 4.933605 3.763197 2.452123 2.418947 25 C 4.161042 3.753898 2.487159 3.717370 1.398334 26 C 3.869695 6.254463 5.761906 10.288407 6.767345 27 C 4.877297 7.243267 6.561713 10.530329 7.377813 28 C 6.126835 8.530629 7.910379 11.865960 8.755132 29 C 6.576017 8.989345 8.553934 12.910045 9.549223 30 C 5.870155 8.219108 7.962906 12.722825 9.093082 31 C 4.531465 6.861669 6.611901 11.479204 7.764546 32 H 6.785728 7.984695 7.082781 8.880262 7.163786 33 H 5.739862 7.647347 7.230532 11.274051 8.085485 34 H 2.440583 4.189904 3.175294 7.094572 3.780696 35 H 2.120352 4.267125 4.331993 9.797943 5.703126 36 H 3.489486 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742028 2.723897 4.581610 2.158310 38 H 6.858793 5.066142 4.644136 2.672963 3.401452 39 H 6.184498 5.870673 4.631904 2.673275 3.401501 40 H 3.784576 4.022164 2.686854 4.590146 2.148080 41 H 4.899742 7.145542 6.290544 9.775031 6.920304 42 H 7.639173 10.054613 9.629460 13.928007 10.619021 43 H 6.510935 8.775467 8.659525 13.611404 9.864667 44 H 3.387571 5.160706 5.010423 9.858746 6.122883 45 H 2.569604 3.956200 3.547219 8.105775 4.479148 46 H 2.769333 4.791443 4.198217 8.597477 5.102234 47 H 2.685125 4.464705 4.392209 9.448062 5.588189 48 H 3.436934 5.698733 5.407220 10.257839 6.537336 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405695 1.398249 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031837 9.070832 9.025823 7.925201 6.718559 27 C 8.702371 9.609285 9.365979 8.151913 7.069574 28 C 10.082474 10.990700 10.724892 9.489874 8.430591 29 C 10.839075 11.846253 11.706683 10.527047 9.387237 30 C 10.316609 11.422691 11.445171 10.360478 9.132988 31 C 8.963092 10.091947 10.173906 9.140470 7.882336 32 H 7.932042 8.370532 8.093535 7.335479 6.839769 33 H 9.088242 10.046365 10.106927 9.216650 8.168170 34 H 5.105113 5.995802 5.839279 4.726760 3.539071 35 H 6.797037 8.065443 8.393839 7.543030 6.170828 36 H 2.929234 4.246296 5.260325 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867326 3.388187 2.140579 1.082823 41 H 8.263779 9.056449 8.681532 7.414554 6.433110 42 H 11.915789 12.912228 12.744275 11.544211 10.425854 43 H 11.040891 12.199054 12.305106 11.267090 10.007111 44 H 7.076801 8.228990 8.539902 7.771882 6.543402 45 H 5.409917 6.503070 6.797894 6.086154 4.904842 46 H 6.455339 7.445061 7.325416 6.172401 4.940730 47 H 6.782613 7.941518 8.097345 7.135799 5.821735 48 H 7.837368 8.942462 8.945011 7.838099 6.554947 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389074 0.000000 31 C 1.392726 2.374709 2.713571 2.389447 1.382163 32 H 5.626309 5.613470 6.430388 7.190245 7.201224 33 H 3.165559 3.688760 4.093420 4.082942 3.606026 34 H 3.200430 3.617313 4.999654 5.880578 5.636119 35 H 2.762668 4.037394 4.989145 5.046246 4.094212 36 H 7.309013 8.318924 9.601059 10.029764 9.215708 37 H 8.331559 9.142570 10.508439 11.151122 10.504500 38 H 10.046131 10.630336 12.013500 12.839019 12.368972 39 H 8.149151 8.191908 9.477337 10.607082 10.581894 40 H 5.904951 6.139320 7.478284 8.484623 8.322816 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987984 4.920360 4.975478 4.040176 45 H 3.461001 4.488556 5.708034 6.129183 5.423435 46 H 3.319628 3.649050 4.727827 5.433561 5.217373 47 H 4.007873 4.724278 5.633881 5.957070 5.405064 48 H 2.671966 3.194760 3.927376 4.236557 3.850377 31 32 33 34 35 31 C 0.000000 32 H 6.466825 0.000000 33 H 3.108932 4.161389 0.000000 34 H 4.434595 5.023598 4.981168 0.000000 35 H 2.827911 7.126647 4.780192 3.483853 0.000000 36 H 7.860939 8.795629 8.574525 5.230554 5.211482 37 H 9.129075 8.393223 9.261717 5.632912 6.806438 38 H 11.022803 9.123260 10.880918 7.018015 8.931533 39 H 9.437693 7.381931 9.493285 5.012784 8.081811 40 H 7.130732 6.479136 7.590539 2.756749 5.632947 41 H 3.363414 5.279283 4.251939 3.182753 4.521278 42 H 3.383811 7.968609 4.847289 6.933357 6.052422 43 H 2.132497 7.987009 4.103292 6.554117 4.562714 44 H 2.800014 5.158783 2.677940 3.644732 2.561289 45 H 4.098947 4.602366 3.784036 2.559285 3.028765 46 H 4.242214 7.415055 6.259007 2.653829 3.060114 47 H 4.428841 8.596129 6.840323 3.881994 2.514164 48 H 3.069499 7.887979 5.750345 3.754814 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470215 0.000000 41 H 8.221492 8.815250 10.099862 7.351918 5.456889 42 H 11.091031 12.233378 13.910184 11.583239 9.502983 43 H 9.723208 11.144966 13.113462 11.541339 9.239321 44 H 6.056380 7.087394 9.032842 8.286734 6.107716 45 H 4.864680 5.513179 7.318919 6.655999 4.598628 46 H 5.798987 6.885506 8.469024 6.399686 4.061989 47 H 5.351657 6.962999 8.869623 7.555513 5.164528 48 H 6.691886 8.110874 9.929678 8.105766 5.719975 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974584 4.513874 0.000000 45 H 4.571390 7.186943 6.069495 1.770131 0.000000 46 H 3.490834 6.387279 6.050737 4.763297 4.411556 47 H 4.893545 6.870181 5.983262 4.909133 4.829103 48 H 3.557952 5.131620 4.544957 4.417819 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772481 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299092 0.0724523 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516266911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000064 -0.000036 0.000032 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2616 2498. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000205 0.000000822 0.000000239 2 9 0.000000451 0.000001040 0.000000502 3 9 -0.000000304 0.000000417 -0.000000145 4 8 -0.000000227 -0.000000010 0.000000037 5 7 0.000000729 0.000000319 -0.000000025 6 7 0.000000730 -0.000000276 0.000000672 7 7 0.000000770 -0.000000066 0.000000439 8 7 -0.000000316 -0.000000158 0.000000011 9 7 -0.000000708 -0.000001995 -0.000001358 10 6 0.000000786 -0.000001626 0.000000170 11 6 0.000001336 -0.000000298 0.000000657 12 6 0.000000325 -0.000000604 0.000000396 13 6 0.000000261 0.000001100 -0.000000095 14 6 -0.000000379 0.000000069 0.000000426 15 6 -0.000000290 0.000001086 0.000000084 16 6 -0.000000392 0.000000650 -0.000000128 17 6 -0.000000350 0.000000445 -0.000000029 18 6 0.000000088 -0.000000115 -0.000000447 19 6 0.000000064 -0.000002028 -0.000000514 20 6 -0.000000178 -0.000000516 0.000000008 21 6 -0.000000130 -0.000000660 -0.000000653 22 6 0.000000116 -0.000001181 -0.000000635 23 6 -0.000000729 -0.000001177 -0.000000755 24 6 -0.000000554 -0.000001152 -0.000000818 25 6 -0.000000328 -0.000000801 -0.000000565 26 6 -0.000000158 0.000000482 0.000000391 27 6 0.000000001 0.000000419 -0.000000190 28 6 -0.000000231 0.000000459 0.000000567 29 6 -0.000000125 0.000001054 0.000000191 30 6 0.000000299 0.000001117 0.000000360 31 6 0.000000038 0.000000982 0.000000933 32 1 0.000001003 -0.000001016 0.000000111 33 1 0.000000878 0.000000168 0.000000642 34 1 -0.000000165 -0.000000200 -0.000000227 35 1 -0.000000113 0.000000954 0.000000285 36 1 0.000000046 0.000000257 0.000000092 37 1 0.000000047 -0.000000477 -0.000000160 38 1 -0.000000019 -0.000001236 -0.000000492 39 1 -0.000000659 -0.000001399 -0.000000901 40 1 -0.000000622 -0.000000591 -0.000000590 41 1 -0.000000264 0.000000116 -0.000000197 42 1 -0.000000088 0.000001105 0.000000426 43 1 0.000000258 0.000001419 0.000000709 44 1 0.000000598 0.000000494 0.000000547 45 1 0.000000678 0.000000153 0.000000440 46 1 -0.000000875 0.000000507 -0.000000342 47 1 -0.000000860 0.000000945 -0.000000088 48 1 -0.000000642 0.000001003 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000117 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= 1.82D-11 DEPred=-6.45D-11 R=-2.82D-01 Trust test=-2.82D-01 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00260 0.00299 0.00400 0.00617 Eigenvalues --- 0.00852 0.01018 0.01438 0.01536 0.01648 Eigenvalues --- 0.01820 0.01906 0.02048 0.02118 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02222 0.02232 Eigenvalues --- 0.02237 0.02242 0.02261 0.02265 0.02271 Eigenvalues --- 0.02289 0.02296 0.02306 0.02336 0.02377 Eigenvalues --- 0.02503 0.02535 0.02558 0.03206 0.04384 Eigenvalues --- 0.04659 0.04938 0.05197 0.05458 0.05525 Eigenvalues --- 0.05615 0.06014 0.06744 0.06904 0.07186 Eigenvalues --- 0.07317 0.08416 0.08563 0.09533 0.12645 Eigenvalues --- 0.15092 0.15747 0.15875 0.15978 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16022 0.16104 0.16265 0.17316 0.17349 Eigenvalues --- 0.18733 0.19391 0.21362 0.22023 0.22148 Eigenvalues --- 0.22792 0.23100 0.23236 0.23315 0.23697 Eigenvalues --- 0.24160 0.24539 0.24819 0.24981 0.24996 Eigenvalues --- 0.25121 0.25646 0.25819 0.26048 0.26862 Eigenvalues --- 0.28048 0.29551 0.29712 0.30152 0.30845 Eigenvalues --- 0.32033 0.33053 0.34026 0.34551 0.34682 Eigenvalues --- 0.34706 0.34910 0.34970 0.35147 0.35498 Eigenvalues --- 0.35538 0.35570 0.35595 0.35608 0.35696 Eigenvalues --- 0.35832 0.35928 0.36028 0.36259 0.36341 Eigenvalues --- 0.38440 0.40533 0.40800 0.42532 0.42766 Eigenvalues --- 0.43310 0.43610 0.46073 0.46151 0.47008 Eigenvalues --- 0.47112 0.47286 0.47544 0.47744 0.47788 Eigenvalues --- 0.48408 0.48645 0.50043 0.51600 0.52240 Eigenvalues --- 0.52768 0.53475 0.54007 0.56191 0.60035 Eigenvalues --- 0.64706 0.67073 1.30764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.26633196D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42007 0.57993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 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2.08947 A55 2.09927 0.00000 -0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 -0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A61 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 0.00000 2.06802 A73 2.07462 -0.00000 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D7 -2.93518 -0.00000 0.00002 0.00000 0.00002 -2.93515 D8 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D9 3.11826 -0.00000 -0.00000 -0.00001 -0.00001 3.11825 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 -0.00000 0.00000 -3.13401 D12 -3.11615 -0.00000 0.00000 0.00000 0.00001 -3.11614 D13 0.03452 0.00000 0.00000 0.00001 0.00001 0.03453 D14 -1.55919 -0.00000 0.00000 -0.00002 -0.00001 -1.55921 D15 2.58165 -0.00000 0.00000 -0.00002 -0.00001 2.58163 D16 0.54202 -0.00000 0.00000 -0.00002 -0.00001 0.54201 D17 1.55274 -0.00000 0.00000 -0.00002 -0.00002 1.55271 D18 -0.58961 -0.00000 0.00000 -0.00002 -0.00002 -0.58963 D19 -2.62923 0.00000 0.00000 -0.00002 -0.00002 -2.62925 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D22 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D26 -0.00744 -0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12023 -0.00000 -0.00001 0.00000 -0.00001 -3.12023 D28 0.01303 -0.00000 -0.00000 -0.00000 -0.00000 0.01303 D29 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D30 0.92708 0.00000 0.00001 -0.00001 0.00000 0.92708 D31 3.04217 -0.00000 0.00001 -0.00001 0.00000 3.04217 D32 -1.12243 0.00000 0.00001 -0.00001 0.00000 -1.12243 D33 3.05283 -0.00000 0.00001 -0.00001 0.00000 3.05284 D34 -1.11526 -0.00000 0.00001 -0.00001 0.00000 -1.11526 D35 1.00332 0.00000 0.00001 -0.00001 0.00000 1.00332 D36 -1.14006 0.00000 0.00001 -0.00001 0.00001 -1.14006 D37 0.97502 0.00000 0.00001 -0.00001 0.00000 0.97503 D38 3.09361 0.00000 0.00001 -0.00001 0.00001 3.09361 D39 -1.05515 -0.00000 0.00001 -0.00000 0.00001 -1.05515 D40 1.07473 0.00000 0.00001 -0.00000 0.00001 1.07473 D41 3.14017 -0.00000 0.00001 -0.00000 0.00001 3.14017 D42 3.11857 -0.00000 0.00001 -0.00000 0.00001 3.11858 D43 -1.03474 0.00000 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0.00000 -0.00000 0.00000 -0.01027 D80 3.11375 -0.00000 0.00000 -0.00000 -0.00000 3.11375 D81 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D82 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D83 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D84 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D85 0.00657 -0.00000 -0.00000 0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D87 -3.11765 -0.00000 -0.00000 0.00000 -0.00000 -3.11766 D88 0.01492 0.00000 -0.00000 0.00000 -0.00000 0.01492 D89 3.13851 0.00000 0.00000 -0.00000 0.00000 3.13852 D90 0.00041 0.00000 0.00000 -0.00000 0.00000 0.00041 D91 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D92 -3.13220 -0.00000 0.00000 -0.00000 0.00000 -3.13220 D93 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D94 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D95 -0.00354 0.00000 0.00000 -0.00000 0.00000 -0.00354 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 -0.00000 0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.724584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978095 7.926391 6.673660 2 9 0 -1.989182 10.819271 2.821700 3 9 0 2.367798 9.375954 -0.054694 4 8 0 1.084452 8.418365 4.470074 5 7 0 1.125843 11.197539 5.089229 6 7 0 2.143368 10.918506 5.935420 7 7 0 2.702041 12.623188 4.566722 8 7 0 -0.492370 7.381521 6.489988 9 7 0 3.769361 4.254744 11.990067 10 6 0 3.060330 11.796676 5.583437 11 6 0 1.480117 12.213156 4.284136 12 6 0 -0.101805 10.427947 5.115954 13 6 0 -0.055077 9.191351 4.179758 14 6 0 -1.351216 8.339299 4.373914 15 6 0 -1.369035 7.117985 3.443986 16 6 0 -1.478385 7.879584 5.803373 17 6 0 -2.193877 7.228613 8.034160 18 6 0 -0.874557 7.012700 7.765488 19 6 0 2.985419 4.722525 11.278590 20 6 0 0.121002 6.429783 8.682256 21 6 0 -0.114490 6.371299 10.060169 22 6 0 0.818204 5.810000 10.914140 23 6 0 2.013896 5.301846 10.397228 24 6 0 2.264429 5.361885 9.023751 25 6 0 1.322481 5.922359 8.177965 26 6 0 0.069881 9.649343 2.730046 27 6 0 1.179045 9.294855 1.966304 28 6 0 1.283532 9.734261 0.658464 29 6 0 0.320774 10.524768 0.057939 30 6 0 -0.791021 10.885658 0.808402 31 6 0 -0.892833 10.445740 2.114726 32 1 0 4.018921 11.848057 6.080585 33 1 0 0.824980 12.618483 3.526698 34 1 0 0.912615 7.973313 5.323011 35 1 0 -2.207697 8.974848 4.140727 36 1 0 -2.744147 7.002800 8.934763 37 1 0 -1.027593 6.782037 10.475284 38 1 0 0.628855 5.770770 11.980386 39 1 0 3.191710 4.967718 8.624588 40 1 0 1.511248 5.963540 7.112518 41 1 0 1.954030 8.677378 2.399032 42 1 0 0.441156 10.847268 -0.969009 43 1 0 -1.579463 11.502635 0.394536 44 1 0 -0.929748 11.081037 4.841469 45 1 0 -0.239946 10.104680 6.146946 46 1 0 -0.486940 6.499190 3.616881 47 1 0 -2.260047 6.514194 3.627451 48 1 0 -1.377325 7.427951 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917754 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647808 4.234231 4.799737 0.000000 5 N 5.482074 3.871454 5.596478 2.847608 0.000000 6 N 5.977218 5.175236 6.189612 3.085327 1.352499 7 N 7.665705 5.320413 5.658068 4.506270 2.188582 8 N 2.551362 5.245465 7.415604 2.764320 4.375240 9 N 9.342020 12.661469 13.163109 9.005264 10.139633 10 C 7.254672 5.837815 6.174788 4.068987 2.084573 11 C 6.630372 4.014682 5.259576 3.819890 1.343563 12 C 4.117921 2.996485 5.825910 2.421320 1.449174 13 C 4.045208 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994433 5.875226 2.438847 3.849290 15 C 3.697755 3.804122 5.594918 2.960311 5.057074 16 C 1.734566 4.218181 7.165836 2.938725 4.277948 17 C 1.718386 6.332808 9.531501 4.986548 5.953615 18 C 2.540037 6.338250 8.789373 4.083303 5.355076 19 C 8.187407 11.551448 12.266995 7.976766 9.148333 20 C 3.984808 7.620144 9.490116 4.756592 6.054010 21 C 4.699680 8.700251 10.839749 6.072653 7.038555 22 C 6.072287 9.922791 11.637550 6.957042 7.940390 23 C 6.758193 10.190939 11.223470 6.760748 7.982649 24 C 6.291556 9.292024 9.926812 5.609847 7.129635 25 C 4.977351 7.977244 8.988697 4.476065 6.116083 26 C 5.273596 2.369995 3.620765 2.360584 3.012924 27 C 6.427574 3.618454 2.346091 2.654439 3.657280 28 C 7.590286 4.070320 1.346332 4.037275 4.668804 29 C 7.835934 3.614001 2.350057 4.948441 5.139518 30 C 6.924002 2.343793 3.605867 4.797163 4.700758 31 C 5.610643 1.356952 4.059869 3.683418 3.672591 32 H 8.042974 6.912021 6.817561 4.792457 3.126637 33 H 6.810469 3.413751 5.071553 4.312572 2.133332 34 H 4.118747 4.772469 5.744969 0.977292 3.239715 35 H 2.847547 2.278042 6.220739 3.355054 4.117342 36 H 2.453638 7.246031 10.610098 6.049417 6.881918 37 H 4.423387 8.706392 11.363869 6.572735 7.289960 38 H 6.768909 10.780678 12.683234 7.976347 8.785491 39 H 7.115220 9.734261 9.769407 5.797197 7.455014 40 H 4.919306 7.364934 7.984183 3.631918 5.624676 41 H 6.569800 4.507247 2.584567 2.261076 3.778129 42 H 8.867536 4.502978 2.590885 5.991413 6.106860 43 H 7.360237 2.554600 4.506157 5.763608 5.426961 44 H 4.183831 2.295733 6.144390 3.359279 2.073743 45 H 3.538337 3.824621 6.766957 2.722056 2.044134 46 H 4.193645 4.642429 5.468616 2.623060 5.181058 47 H 3.433553 4.388199 6.569993 3.939740 5.961105 48 H 4.592863 3.472054 4.882120 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445775 6.432595 0.000000 9 N 9.149226 11.237263 7.628234 0.000000 10 C 1.317533 1.358382 5.739085 9.921108 0.000000 11 C 2.200627 1.319500 5.665790 11.311867 2.087752 12 C 2.439872 3.603095 3.364702 10.017375 3.477220 13 C 3.301298 4.419157 2.967132 9.999867 4.296951 14 C 4.615487 5.900659 2.476434 10.045382 5.733946 15 C 5.743533 6.938404 3.180585 10.374814 6.788716 16 C 4.729649 6.442597 1.300666 8.885578 5.999326 17 C 6.068913 8.068121 2.302819 7.749407 7.381052 18 C 5.264251 7.382529 1.381664 6.857067 6.567428 19 C 8.224882 10.370628 6.488141 1.157405 9.082069 20 C 5.637703 7.871318 2.467401 5.383580 6.858998 21 C 6.541297 8.786178 3.729549 4.825828 7.717210 22 C 7.255380 9.500425 4.874464 3.505107 8.323689 23 C 7.174354 9.384583 5.086545 2.591374 8.151713 24 C 6.358339 8.531303 4.254271 3.505655 7.340010 25 C 5.537540 7.735979 2.876126 4.827037 6.652766 26 C 4.023002 4.375546 4.426772 11.337365 4.657860 27 C 4.395456 4.489932 5.188274 11.514698 4.783512 28 C 5.476132 5.062860 6.534209 12.830031 5.627249 29 C 6.166170 5.513885 7.205030 13.913362 6.297146 30 C 5.907455 5.417146 6.681960 13.776638 6.201920 31 C 4.903032 4.865870 5.356559 12.553360 5.429961 32 H 2.098294 2.150995 6.361548 9.625106 1.081061 33 H 3.229553 2.145934 6.159730 12.257657 3.146797 34 H 3.250224 5.039381 1.919905 8.150975 4.393018 35 H 5.092199 6.131671 3.316635 10.936944 6.147864 36 H 6.943818 8.962673 3.345273 7.701460 8.240424 37 H 6.911999 9.107157 4.065517 5.629614 8.110973 38 H 8.082979 10.306122 5.830620 3.487293 9.118364 39 H 6.613813 8.678264 4.894426 3.488332 7.476666 40 H 5.131941 7.228415 2.532331 5.639995 6.226012 41 H 4.191007 4.563750 4.939639 10.716486 4.592858 42 H 7.111522 6.237773 8.277652 14.915629 7.120112 43 H 6.700901 6.082274 7.437734 14.683262 6.966981 44 H 3.266065 3.955200 4.073737 10.944513 4.121089 45 H 2.527299 4.182736 2.756263 9.189035 3.751295 46 H 5.641320 6.969588 3.005543 9.657323 6.671868 47 H 6.641893 7.926182 3.474343 10.554252 7.748349 48 H 6.090519 6.952424 4.187098 11.338887 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391020 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897820 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976857 2.526394 1.506939 2.481672 17 C 7.239239 4.809203 4.825269 3.916772 4.665008 18 C 6.686482 4.391024 4.274989 3.672852 4.350974 19 C 10.358468 8.947674 8.922355 8.919754 9.277958 20 C 7.391755 5.362226 5.284860 4.937154 5.489381 21 C 8.368550 6.395454 6.521921 6.142965 6.775346 22 C 9.240967 7.469325 7.586043 7.340183 7.892911 23 C 9.242349 7.658000 7.620094 7.538595 7.942931 24 C 8.367736 6.821652 6.596149 6.599914 6.886198 25 C 7.400059 5.630704 5.345056 5.240330 5.575333 26 C 3.313170 2.515603 1.525463 2.537328 2.997993 27 C 3.738913 3.583960 2.536365 3.621035 3.662652 28 C 4.396483 4.719066 3.806066 4.763653 4.651897 29 C 4.696325 5.076560 4.348409 5.118541 5.091850 30 C 4.359019 4.386288 3.844260 4.417085 4.634195 31 C 3.668922 3.103773 2.557281 3.122681 3.614921 32 H 3.131461 4.464035 5.221943 6.637957 7.639064 33 H 1.080374 2.860614 3.598087 4.874938 5.922502 34 H 4.401998 2.664048 1.930562 2.481867 3.077051 35 H 4.909906 2.738128 2.163833 1.091723 2.153310 36 H 8.162141 5.770348 5.884805 4.952558 5.661523 37 H 8.609063 6.547684 6.810597 6.305277 7.047595 38 H 10.072797 8.327280 8.545053 8.269005 8.869988 39 H 8.617740 7.278177 6.938099 7.076296 7.229293 40 H 6.859913 5.149674 4.633920 4.619295 4.804883 41 H 4.034839 3.830485 2.733434 3.865113 3.816594 42 H 5.526357 6.123513 5.431217 6.168414 6.054657 43 H 4.999486 5.062629 4.689744 5.088638 5.344959 44 H 2.720250 1.089659 2.184909 2.813071 4.225129 45 H 3.297628 1.089279 2.176735 2.737724 4.183441 46 H 6.079798 4.222640 2.784074 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884016 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771728 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869693 6.254452 5.761903 10.288416 6.767347 27 C 4.877297 7.243261 6.561711 10.530329 7.377811 28 C 6.126835 8.530624 7.910376 11.865959 8.755129 29 C 6.576016 8.989339 8.553932 12.910048 9.549222 30 C 5.870152 8.219098 7.962903 12.722835 9.093084 31 C 4.531462 6.861656 6.611899 11.479217 7.764549 32 H 6.785721 7.984646 7.082775 8.880348 7.163808 33 H 5.739853 7.647314 7.230531 11.274106 8.085504 34 H 2.440577 4.189893 3.175289 7.094579 3.780696 35 H 2.120352 4.267124 4.331995 9.797948 5.703129 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581610 2.158310 38 H 6.858793 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784573 4.022162 2.686852 4.590147 2.148079 41 H 4.899743 7.145538 6.290541 9.775027 6.920301 42 H 7.639172 10.054607 9.629458 13.928008 10.619020 43 H 6.510932 8.775456 8.659523 13.611416 9.864670 44 H 3.387561 5.160665 5.010419 9.858789 6.122898 45 H 2.569597 3.956158 3.547217 8.105821 4.479168 46 H 2.769332 4.791456 4.198200 8.597418 5.102199 47 H 2.685130 4.464735 4.392203 9.448011 5.588164 48 H 3.436934 5.698747 5.407210 10.257794 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070829 9.025830 7.925217 6.718574 27 C 8.702360 9.609276 9.365980 8.151924 7.069585 28 C 10.082463 10.990689 10.724890 9.489882 8.430600 29 C 10.839067 11.846247 11.706685 10.527057 9.387247 30 C 10.316605 11.422690 11.445178 10.360492 9.133000 31 C 8.963088 10.091948 10.173916 9.140487 7.882351 32 H 7.932028 8.370542 8.093603 7.335591 6.839860 33 H 9.088244 10.046382 10.106972 9.216715 8.168223 34 H 5.105102 5.995795 5.839284 4.726778 3.539091 35 H 6.797042 8.065449 8.393843 7.543032 6.170829 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056435 8.681529 7.414563 6.433121 42 H 11.915781 12.912221 12.744276 11.544219 10.425862 43 H 11.040889 12.199056 12.305115 11.267105 10.007124 44 H 7.076801 8.229003 8.539938 7.771933 6.543447 45 H 5.409916 6.503083 6.797935 6.086215 4.904898 46 H 6.455311 7.445023 7.325362 6.172336 4.940670 47 H 6.782603 7.941496 8.097300 7.135737 5.821679 48 H 7.837352 8.942436 8.944971 7.838049 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626310 5.613469 6.430387 7.190246 7.201227 33 H 3.165537 3.688726 4.093382 4.082910 3.606006 34 H 3.200429 3.617310 4.999652 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094210 36 H 7.308999 8.318917 9.601053 10.029756 9.215695 37 H 8.331543 9.142551 10.508420 11.151108 10.504488 38 H 10.046123 10.630321 12.013484 12.839009 12.368968 39 H 8.149175 8.191928 9.477353 10.607099 10.581915 40 H 5.904976 6.139343 7.478302 8.484640 8.322834 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975480 4.040180 45 H 3.461002 4.488554 5.708033 6.129183 5.423436 46 H 3.319638 3.649062 4.727842 5.433576 5.217387 47 H 4.007875 4.724282 5.633886 5.957076 5.405069 48 H 2.671968 3.194761 3.927380 4.236565 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466827 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023614 4.981167 0.000000 35 H 2.827909 7.126651 4.780192 3.483851 0.000000 36 H 7.860923 8.795564 8.574482 5.230541 5.211481 37 H 9.129064 8.393166 9.261694 5.632891 6.806444 38 H 11.022800 9.123246 10.880923 7.018003 8.931540 39 H 9.437718 7.382093 9.493372 5.012812 8.081813 40 H 7.130753 6.479263 7.590609 2.756789 5.632945 41 H 3.363415 5.279281 4.251905 3.182750 4.521278 42 H 3.383811 7.968610 4.847258 6.933355 6.052420 43 H 2.132497 7.987012 4.103279 6.554116 4.562711 44 H 2.800017 5.158783 2.677953 3.644740 2.561294 45 H 4.098949 4.602360 3.784042 2.559296 3.028775 46 H 4.242225 7.415052 6.258995 2.653803 3.060115 47 H 4.428844 8.596127 6.840314 3.881976 2.514162 48 H 3.069507 7.887975 5.750332 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815227 10.099842 7.351937 5.456915 42 H 11.091024 12.233363 13.910173 11.583254 9.502998 43 H 9.723193 11.144958 13.113461 11.541360 9.239337 44 H 6.056329 7.087372 9.032846 8.286801 6.107774 45 H 4.864628 5.513153 7.318922 6.656077 4.598701 46 H 5.799007 6.885492 8.468992 6.399610 4.061915 47 H 5.351697 6.963010 8.869609 7.555437 5.164453 48 H 6.691907 8.110871 9.929658 8.105705 5.719919 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974587 4.513877 0.000000 45 H 4.571387 7.186943 6.069498 1.770132 0.000000 46 H 3.490844 6.387295 6.050750 4.763299 4.411553 47 H 4.893549 6.870188 5.983267 4.909134 4.829105 48 H 3.557948 5.131628 4.544968 4.417824 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724519 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519554448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000037 0.000023 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000055 0.000000687 0.000000248 2 9 0.000000352 0.000001099 0.000000651 3 9 -0.000000385 0.000000424 -0.000000056 4 8 -0.000000178 0.000000033 -0.000000117 5 7 0.000000750 -0.000000229 0.000000350 6 7 0.000000706 -0.000000565 0.000000196 7 7 0.000001013 -0.000000510 0.000000452 8 7 -0.000000164 0.000000000 -0.000000076 9 7 -0.000000518 -0.000002087 -0.000001169 10 6 0.000000906 -0.000000789 0.000000317 11 6 0.000000964 -0.000000031 0.000000574 12 6 0.000000460 0.000000162 0.000000385 13 6 0.000000140 0.000000314 0.000000118 14 6 -0.000000197 0.000000606 0.000000180 15 6 -0.000000582 0.000000868 -0.000000037 16 6 -0.000000293 0.000000524 0.000000025 17 6 -0.000000113 0.000000278 0.000000036 18 6 -0.000000138 -0.000000087 -0.000000142 19 6 -0.000000292 -0.000001836 -0.000000838 20 6 -0.000000219 -0.000000506 -0.000000313 21 6 -0.000000099 -0.000000691 -0.000000373 22 6 -0.000000197 -0.000001069 -0.000000532 23 6 -0.000000397 -0.000001325 -0.000000788 24 6 -0.000000482 -0.000001176 -0.000000802 25 6 -0.000000448 -0.000000727 -0.000000572 26 6 -0.000000019 0.000000570 0.000000234 27 6 -0.000000177 0.000000399 0.000000033 28 6 -0.000000135 0.000000546 0.000000124 29 6 -0.000000051 0.000000971 0.000000345 30 6 0.000000143 0.000001134 0.000000531 31 6 0.000000174 0.000000921 0.000000515 32 1 0.000000989 -0.000001128 0.000000167 33 1 0.000000909 0.000000174 0.000000660 34 1 -0.000000174 -0.000000165 -0.000000136 35 1 -0.000000016 0.000000936 0.000000340 36 1 -0.000000041 0.000000249 0.000000061 37 1 0.000000068 -0.000000519 -0.000000160 38 1 -0.000000047 -0.000001248 -0.000000508 39 1 -0.000000636 -0.000001347 -0.000000929 40 1 -0.000000540 -0.000000611 -0.000000578 41 1 -0.000000291 0.000000088 -0.000000155 42 1 -0.000000055 0.000001104 0.000000393 43 1 0.000000280 0.000001429 0.000000731 44 1 0.000000613 0.000000461 0.000000589 45 1 0.000000534 0.000000067 0.000000372 46 1 -0.000000766 0.000000544 -0.000000270 47 1 -0.000000765 0.000001037 -0.000000076 48 1 -0.000000640 0.000001024 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000019 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 71 DE= -5.91D-11 DEPred=-7.72D-11 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00245 0.00298 0.00401 0.00661 Eigenvalues --- 0.00856 0.01015 0.01442 0.01526 0.01649 Eigenvalues --- 0.01820 0.01906 0.02040 0.02118 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02232 Eigenvalues --- 0.02237 0.02242 0.02261 0.02265 0.02271 Eigenvalues --- 0.02290 0.02295 0.02304 0.02339 0.02376 Eigenvalues --- 0.02501 0.02539 0.02556 0.03209 0.04389 Eigenvalues --- 0.04658 0.04947 0.05196 0.05458 0.05529 Eigenvalues --- 0.05614 0.06008 0.06743 0.06907 0.07257 Eigenvalues --- 0.07380 0.08437 0.08550 0.09535 0.12653 Eigenvalues --- 0.15158 0.15794 0.15879 0.15978 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16017 Eigenvalues --- 0.16021 0.16103 0.16258 0.17312 0.17412 Eigenvalues --- 0.18729 0.19404 0.21325 0.22027 0.22227 Eigenvalues --- 0.22761 0.23096 0.23282 0.23339 0.23708 Eigenvalues --- 0.24159 0.24537 0.24826 0.24981 0.24997 Eigenvalues --- 0.25129 0.25640 0.25817 0.26044 0.27170 Eigenvalues --- 0.28058 0.29549 0.29760 0.30170 0.30896 Eigenvalues --- 0.32069 0.33062 0.33972 0.34553 0.34681 Eigenvalues --- 0.34711 0.34921 0.34973 0.35131 0.35498 Eigenvalues --- 0.35538 0.35570 0.35596 0.35611 0.35690 Eigenvalues --- 0.35827 0.35929 0.36029 0.36255 0.36362 Eigenvalues --- 0.38565 0.40580 0.40778 0.42532 0.42775 Eigenvalues --- 0.43353 0.43658 0.46099 0.46191 0.47001 Eigenvalues --- 0.47103 0.47291 0.47550 0.47730 0.47797 Eigenvalues --- 0.48441 0.48652 0.49972 0.51470 0.52263 Eigenvalues --- 0.52801 0.53450 0.54003 0.56283 0.60066 Eigenvalues --- 0.64897 0.67060 1.30729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.80226190D-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= 2.18456248D-03 Quartic linear search produced a step of 0.02663. Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 0.00000 -0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 -0.00000 -0.00000 0.00000 0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 -0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 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2.09320 A58 2.09438 0.00000 -0.00000 0.00000 0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 0.00000 0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 -0.00000 0.00000 0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 -0.00000 -0.00000 2.14055 A75 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.738520D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978092 7.926399 6.673664 2 9 0 -1.989182 10.819268 2.821699 3 9 0 2.367801 9.375953 -0.054692 4 8 0 1.084454 8.418367 4.470076 5 7 0 1.125842 11.197544 5.089225 6 7 0 2.143371 10.918513 5.935411 7 7 0 2.702033 12.623200 4.566715 8 7 0 -0.492369 7.381523 6.489991 9 7 0 3.769355 4.254726 11.990065 10 6 0 3.060329 11.796687 5.583426 11 6 0 1.480109 12.213164 4.284133 12 6 0 -0.101804 10.427949 5.115953 13 6 0 -0.055075 9.191352 4.179759 14 6 0 -1.351214 8.339300 4.373916 15 6 0 -1.369032 7.117984 3.443990 16 6 0 -1.478384 7.879587 5.803376 17 6 0 -2.193875 7.228621 8.034164 18 6 0 -0.874556 7.012703 7.765491 19 6 0 2.985415 4.722512 11.278589 20 6 0 0.121002 6.429783 8.682258 21 6 0 -0.114492 6.371294 10.060171 22 6 0 0.818201 5.809991 10.914140 23 6 0 2.013893 5.301837 10.397228 24 6 0 2.264427 5.361881 9.023751 25 6 0 1.322481 5.922360 8.177967 26 6 0 0.069883 9.649342 2.730046 27 6 0 1.179047 9.294854 1.966306 28 6 0 1.283535 9.734259 0.658464 29 6 0 0.320775 10.524764 0.057938 30 6 0 -0.791020 10.885654 0.808400 31 6 0 -0.892832 10.445737 2.114725 32 1 0 4.018922 11.848071 6.080570 33 1 0 0.824967 12.618491 3.526698 34 1 0 0.912617 7.973314 5.323012 35 1 0 -2.207695 8.974848 4.140727 36 1 0 -2.744145 7.002810 8.934768 37 1 0 -1.027595 6.782031 10.475286 38 1 0 0.628850 5.770757 11.980387 39 1 0 3.191709 4.967715 8.624588 40 1 0 1.511249 5.963544 7.112520 41 1 0 1.954032 8.677379 2.399035 42 1 0 0.441158 10.847263 -0.969010 43 1 0 -1.579463 11.502630 0.394534 44 1 0 -0.929749 11.081037 4.841470 45 1 0 -0.239942 10.104683 6.146946 46 1 0 -0.486937 6.499189 3.616887 47 1 0 -2.260044 6.514193 3.627455 48 1 0 -1.377321 7.427949 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917751 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482072 3.871452 5.596476 2.847610 0.000000 6 N 5.977219 5.175234 6.189604 3.085327 1.352499 7 N 7.665703 5.320408 5.658068 4.506277 2.188582 8 N 2.551362 5.245466 7.415605 2.764321 4.375245 9 N 9.342021 12.661473 13.163111 9.005267 10.139648 10 C 7.254672 5.837811 6.174781 4.068990 2.084573 11 C 6.630367 4.014678 5.259579 3.819896 1.343563 12 C 4.117918 2.996486 5.825910 2.421320 1.449174 13 C 4.045207 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697757 3.804121 5.594919 2.960310 5.057075 16 C 1.734566 4.218180 7.165836 2.938725 4.277949 17 C 1.718386 6.332807 9.531501 4.986548 5.953616 18 C 2.540037 6.338250 8.789374 4.083304 5.355080 19 C 8.187407 11.551452 12.266997 7.976768 9.148348 20 C 3.984808 7.620145 9.490117 4.756593 6.054018 21 C 4.699680 8.700254 10.839752 6.072655 7.038567 22 C 6.072287 9.922796 11.637553 6.957045 7.940403 23 C 6.758193 10.190942 11.223471 6.760750 7.982662 24 C 6.291556 9.292025 9.926812 5.609848 7.129645 25 C 4.977351 7.977245 8.988697 4.476065 6.116090 26 C 5.273595 2.369995 3.620765 2.360584 3.012923 27 C 6.427574 3.618454 2.346091 2.654439 3.657278 28 C 7.590286 4.070320 1.346332 4.037275 4.668802 29 C 7.835933 3.614001 2.350057 4.948441 5.139515 30 C 6.924001 2.343793 3.605867 4.797163 4.700755 31 C 5.610641 1.356952 4.059869 3.683418 3.672589 32 H 8.042976 6.912017 6.817551 4.792459 3.126637 33 H 6.810461 3.413746 5.071563 4.312580 2.133332 34 H 4.118747 4.772469 5.744969 0.977292 3.239719 35 H 2.847547 2.278041 6.220739 3.355054 4.117341 36 H 2.453638 7.246030 10.610099 6.049417 6.881918 37 H 4.423387 8.706396 11.363872 6.572739 7.289973 38 H 6.768909 10.780683 12.683237 7.976351 8.785507 39 H 7.115220 9.734261 9.769406 5.797197 7.455023 40 H 4.919306 7.364932 7.984181 3.631917 5.624679 41 H 6.569801 4.507247 2.584567 2.261077 3.778128 42 H 8.867535 4.502978 2.590885 5.991413 6.106857 43 H 7.360235 2.554600 4.506157 5.763608 5.426959 44 H 4.183824 2.295734 6.144391 3.359279 2.073743 45 H 3.538335 3.824623 6.766956 2.722055 2.044135 46 H 4.193647 4.642429 5.468618 2.623060 5.181059 47 H 3.433556 4.388198 6.569994 3.939740 5.961105 48 H 4.592865 3.472054 4.882121 3.366871 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445783 6.432603 0.000000 9 N 9.149247 11.237289 7.628235 0.000000 10 C 1.317533 1.358382 5.739094 9.921135 0.000000 11 C 2.200627 1.319500 5.665795 11.311886 2.087752 12 C 2.439872 3.603095 3.364704 10.017383 3.477220 13 C 3.301297 4.419159 2.967133 9.999871 4.296951 14 C 4.615488 5.900660 2.476434 10.045382 5.733947 15 C 5.743533 6.938406 3.180583 10.374809 6.788717 16 C 4.729653 6.442599 1.300667 8.885578 5.999330 17 C 6.068919 8.068123 2.302819 7.749407 7.381057 18 C 5.264260 7.382536 1.381664 6.857068 6.567437 19 C 8.224902 10.370652 6.488142 1.157405 9.082094 20 C 5.637716 7.871330 2.467401 5.383580 6.859013 21 C 6.541314 8.786194 3.729550 4.825828 7.717229 22 C 7.255399 9.500445 4.874465 3.505107 8.323712 23 C 7.174373 9.384603 5.086545 2.591374 8.151735 24 C 6.358353 8.531320 4.254271 3.505655 7.340029 25 C 5.537550 7.735992 2.876125 4.827038 6.652780 26 C 4.022997 4.375545 4.426773 11.337369 4.657857 27 C 4.395450 4.489933 5.188275 11.514701 4.783508 28 C 5.476124 5.062859 6.534210 12.830033 5.627242 29 C 6.166164 5.513881 7.205031 13.913365 6.297139 30 C 5.907450 5.417141 6.681960 13.776641 6.201914 31 C 4.903028 4.865866 5.356559 12.553364 5.429957 32 H 2.098294 2.150995 6.361558 9.625139 1.081061 33 H 3.229553 2.145934 6.159734 12.257674 3.146797 34 H 3.250228 5.039389 1.919906 8.150978 4.393024 35 H 5.092200 6.131669 3.316635 10.936946 6.147864 36 H 6.943824 8.962674 3.345273 7.701460 8.240429 37 H 6.912017 9.107173 4.065518 5.629614 8.110992 38 H 8.083000 10.306144 5.830621 3.487293 9.118389 39 H 6.613825 8.678282 4.894425 3.488332 7.476683 40 H 5.131947 7.228424 2.532329 5.639996 6.226021 41 H 4.191000 4.563753 4.939640 10.716488 4.592855 42 H 7.111514 6.237769 8.277652 14.915632 7.120104 43 H 6.700896 6.082268 7.437734 14.683266 6.966975 44 H 3.266066 3.955199 4.073736 10.944520 4.121089 45 H 2.527301 4.182736 2.756266 9.189043 3.751296 46 H 5.641320 6.969592 3.005540 9.657316 6.671870 47 H 6.641894 7.926184 3.474341 10.554245 7.748350 48 H 6.090517 6.952424 4.187097 11.338882 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976856 2.526394 1.506939 2.481672 17 C 7.239238 4.809202 4.825269 3.916772 4.665009 18 C 6.686486 4.391025 4.274989 3.672852 4.350973 19 C 10.358486 8.947682 8.922358 8.919754 9.277954 20 C 7.391764 5.362230 5.284862 4.937154 5.489379 21 C 8.368561 6.395460 6.521925 6.142966 6.775343 22 C 9.240982 7.469332 7.586046 7.340184 7.892907 23 C 9.242364 7.658007 7.620097 7.538595 7.942927 24 C 8.367749 6.821656 6.596150 6.599913 6.886193 25 C 7.400068 5.630706 5.345057 5.240329 5.575329 26 C 3.313171 2.515603 1.525463 2.537328 2.997994 27 C 3.738916 3.583960 2.536365 3.621035 3.662652 28 C 4.396486 4.719065 3.806066 4.763653 4.651898 29 C 4.696325 5.076560 4.348409 5.118541 5.091850 30 C 4.359017 4.386288 3.844260 4.417084 4.634195 31 C 3.668921 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221943 6.637959 7.639065 33 H 1.080374 2.860614 3.598090 4.874938 5.922504 34 H 4.402005 2.664049 1.930562 2.481866 3.077049 35 H 4.909904 2.738128 2.163833 1.091723 2.153310 36 H 8.162140 5.770346 5.884804 4.952558 5.661523 37 H 8.609075 6.547691 6.810601 6.305279 7.047593 38 H 10.072814 8.327289 8.545058 8.269006 8.869984 39 H 8.617753 7.278180 6.938099 7.076295 7.229288 40 H 6.859920 5.149673 4.633918 4.619292 4.804879 41 H 4.034845 3.830484 2.733434 3.865114 3.816595 42 H 5.526357 6.123513 5.431217 6.168414 6.054657 43 H 4.999482 5.062629 4.689744 5.088638 5.344958 44 H 2.720248 1.089659 2.184908 2.813069 4.225128 45 H 3.297627 1.089279 2.176735 2.737725 4.183442 46 H 6.079802 4.222640 2.784074 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254451 5.761904 10.288419 6.767348 27 C 4.877297 7.243261 6.561711 10.530332 7.377812 28 C 6.126836 8.530624 7.910376 11.865961 8.755130 29 C 6.576016 8.989338 8.553932 12.910051 9.549223 30 C 5.870152 8.219097 7.962904 12.722838 9.093085 31 C 4.531461 6.861655 6.611899 11.479220 7.764550 32 H 6.785725 7.984654 7.082786 8.880378 7.163826 33 H 5.739852 7.647311 7.230533 11.274122 8.085510 34 H 2.440577 4.189893 3.175289 7.094582 3.780697 35 H 2.120352 4.267125 4.331995 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742030 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899744 7.145539 6.290542 9.775029 6.920302 42 H 7.639172 10.054607 9.629458 13.928011 10.619021 43 H 6.510931 8.775455 8.659523 13.611420 9.864671 44 H 3.387557 5.160661 5.010417 9.858795 6.122899 45 H 2.569598 3.956157 3.547219 8.105828 4.479172 46 H 2.769332 4.791456 4.198198 8.597412 5.102195 47 H 2.685130 4.464736 4.392201 9.448005 5.588161 48 H 3.436934 5.698747 5.407209 10.257790 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070832 9.025833 7.925217 6.718574 27 C 8.702362 9.609278 9.365981 8.151924 7.069585 28 C 10.082465 10.990692 10.724892 9.489882 8.430599 29 C 10.839070 11.846250 11.706687 10.527057 9.387246 30 C 10.316608 11.422693 11.445181 10.360493 9.132999 31 C 8.963092 10.091951 10.173918 9.140488 7.882350 32 H 7.932050 8.370569 8.093630 7.335613 6.839877 33 H 9.088252 10.046393 10.106985 9.216725 8.168231 34 H 5.105105 5.995798 5.839286 4.726779 3.539091 35 H 6.797044 8.065451 8.393844 7.543032 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263766 9.056437 8.681530 7.414563 6.433121 42 H 11.915783 12.912224 12.744278 11.544220 10.425861 43 H 11.040892 12.199059 12.305118 11.267106 10.007123 44 H 7.076805 8.229008 8.539943 7.771935 6.543447 45 H 5.409923 6.503091 6.797941 6.086218 4.904900 46 H 6.455307 7.445018 7.325356 6.172330 4.940666 47 H 6.782599 7.941491 8.097294 7.135732 5.821675 48 H 7.837349 8.942433 8.944967 7.838044 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626306 5.613463 6.430379 7.190237 7.201219 33 H 3.165541 3.688734 4.093391 4.082916 3.606007 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989143 5.046243 4.094209 36 H 7.308999 8.318917 9.601053 10.029756 9.215694 37 H 8.331547 9.142554 10.508423 11.151111 10.504493 38 H 10.046127 10.630324 12.013487 12.839013 12.368972 39 H 8.149175 8.191927 9.477352 10.607099 10.581915 40 H 5.904974 6.139341 7.478300 8.484637 8.322832 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319638 3.649064 4.727844 5.433577 5.217387 47 H 4.007875 4.724283 5.633887 5.957076 5.405069 48 H 2.671968 3.194761 3.927380 4.236565 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466822 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023620 4.981174 0.000000 35 H 2.827908 7.126651 4.780189 3.483850 0.000000 36 H 7.860922 8.795571 8.574477 5.230541 5.211482 37 H 9.129068 8.393189 9.261702 5.632895 6.806447 38 H 11.022805 9.123276 10.880936 7.018006 8.931542 39 H 9.437718 7.382114 9.493383 5.012813 8.081812 40 H 7.130751 6.479275 7.590614 2.756787 5.632943 41 H 3.363415 5.279275 4.251914 3.182750 4.521278 42 H 3.383811 7.968600 4.847263 6.933354 6.052419 43 H 2.132497 7.987005 4.103277 6.554115 4.562710 44 H 2.800019 5.158784 2.677950 3.644740 2.561292 45 H 4.098950 4.602361 3.784040 2.559296 3.028777 46 H 4.242226 7.415054 6.259000 2.653801 3.060115 47 H 4.428844 8.596129 6.840315 3.881974 2.514162 48 H 3.069507 7.887973 5.750334 3.754788 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744369 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815230 10.099845 7.351937 5.456913 42 H 11.091023 12.233367 13.910177 11.583253 9.502996 43 H 9.723192 11.144962 13.113466 11.541360 9.239335 44 H 6.056324 7.087377 9.032853 8.286803 6.107771 45 H 4.864627 5.513161 7.318931 6.656079 4.598700 46 H 5.799007 6.885489 8.468986 6.399603 4.061910 47 H 5.351698 6.963006 8.869604 7.555431 5.164449 48 H 6.691908 8.110869 9.929655 8.105700 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513880 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490846 6.387296 6.050751 4.763298 4.411553 47 H 4.893550 6.870188 5.983266 4.909132 4.829106 48 H 3.557949 5.131628 4.544968 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516813185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000009 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2604 447. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000682 0.000000244 2 9 0.000000360 0.000001106 0.000000664 3 9 -0.000000405 0.000000410 -0.000000057 4 8 -0.000000155 -0.000000009 -0.000000087 5 7 0.000000700 -0.000000079 0.000000280 6 7 0.000000722 -0.000000533 0.000000362 7 7 0.000000924 -0.000000595 0.000000414 8 7 -0.000000168 -0.000000002 -0.000000093 9 7 -0.000000549 -0.000002021 -0.000001206 10 6 0.000000952 -0.000000818 0.000000307 11 6 0.000001027 -0.000000032 0.000000478 12 6 0.000000419 0.000000144 0.000000396 13 6 0.000000079 0.000000310 0.000000146 14 6 -0.000000175 0.000000629 0.000000180 15 6 -0.000000566 0.000000839 -0.000000053 16 6 -0.000000236 0.000000505 0.000000077 17 6 -0.000000099 0.000000245 0.000000033 18 6 -0.000000145 -0.000000062 -0.000000157 19 6 -0.000000185 -0.000001932 -0.000000732 20 6 -0.000000219 -0.000000541 -0.000000298 21 6 -0.000000100 -0.000000686 -0.000000405 22 6 -0.000000257 -0.000001024 -0.000000502 23 6 -0.000000432 -0.000001276 -0.000000823 24 6 -0.000000482 -0.000001168 -0.000000891 25 6 -0.000000480 -0.000000751 -0.000000563 26 6 -0.000000023 0.000000562 0.000000239 27 6 -0.000000159 0.000000370 0.000000027 28 6 -0.000000135 0.000000571 0.000000093 29 6 -0.000000048 0.000000970 0.000000367 30 6 0.000000167 0.000001142 0.000000534 31 6 0.000000155 0.000000952 0.000000495 32 1 0.000000992 -0.000001129 0.000000196 33 1 0.000000942 0.000000159 0.000000670 34 1 -0.000000155 -0.000000146 -0.000000163 35 1 -0.000000031 0.000000944 0.000000355 36 1 -0.000000038 0.000000253 0.000000059 37 1 0.000000086 -0.000000492 -0.000000156 38 1 -0.000000022 -0.000001215 -0.000000494 39 1 -0.000000632 -0.000001378 -0.000000927 40 1 -0.000000541 -0.000000639 -0.000000575 41 1 -0.000000289 0.000000080 -0.000000151 42 1 -0.000000055 0.000001108 0.000000401 43 1 0.000000281 0.000001428 0.000000733 44 1 0.000000644 0.000000482 0.000000589 45 1 0.000000530 0.000000022 0.000000354 46 1 -0.000000785 0.000000556 -0.000000279 47 1 -0.000000773 0.000001035 -0.000000072 48 1 -0.000000640 0.000001023 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000618 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 0.000000049 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 Trust test= 0.00D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00299 0.00300 0.00403 0.00649 Eigenvalues --- 0.00857 0.01015 0.01437 0.01532 0.01650 Eigenvalues --- 0.01821 0.01905 0.02049 0.02122 0.02125 Eigenvalues --- 0.02176 0.02189 0.02214 0.02223 0.02232 Eigenvalues --- 0.02237 0.02242 0.02261 0.02265 0.02271 Eigenvalues --- 0.02289 0.02296 0.02305 0.02341 0.02377 Eigenvalues --- 0.02500 0.02540 0.02555 0.03209 0.04380 Eigenvalues --- 0.04659 0.04947 0.05192 0.05463 0.05528 Eigenvalues --- 0.05617 0.06007 0.06739 0.06892 0.07216 Eigenvalues --- 0.07322 0.08414 0.08553 0.09541 0.12683 Eigenvalues --- 0.15216 0.15748 0.15875 0.15975 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16021 0.16104 0.16265 0.17306 0.17435 Eigenvalues --- 0.18747 0.19395 0.21360 0.22025 0.22189 Eigenvalues --- 0.22783 0.23133 0.23252 0.23342 0.23700 Eigenvalues --- 0.24157 0.24554 0.24837 0.24983 0.24997 Eigenvalues --- 0.25133 0.25643 0.25813 0.26036 0.27006 Eigenvalues --- 0.28017 0.29545 0.29738 0.30183 0.30853 Eigenvalues --- 0.32041 0.33059 0.33965 0.34555 0.34678 Eigenvalues --- 0.34709 0.34922 0.34970 0.35121 0.35496 Eigenvalues --- 0.35538 0.35570 0.35596 0.35611 0.35684 Eigenvalues --- 0.35825 0.35927 0.36027 0.36255 0.36373 Eigenvalues --- 0.38576 0.40528 0.40897 0.42515 0.42776 Eigenvalues --- 0.43328 0.43649 0.46082 0.46162 0.46995 Eigenvalues --- 0.47099 0.47289 0.47548 0.47735 0.47801 Eigenvalues --- 0.48421 0.48650 0.50020 0.51502 0.52263 Eigenvalues --- 0.52797 0.53495 0.54004 0.56235 0.60063 Eigenvalues --- 0.64786 0.67045 1.30678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.79868195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05665909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 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2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.851621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978098 7.926387 6.673657 2 9 0 -1.989190 10.819268 2.821697 3 9 0 2.367798 9.375964 -0.054691 4 8 0 1.084447 8.418371 4.470075 5 7 0 1.125838 11.197531 5.089240 6 7 0 2.143339 10.918507 5.935462 7 7 0 2.702063 12.623154 4.566742 8 7 0 -0.492373 7.381517 6.489982 9 7 0 3.769378 4.254767 11.990059 10 6 0 3.060318 11.796661 5.583484 11 6 0 1.480141 12.213128 4.284134 12 6 0 -0.101816 10.427949 5.115952 13 6 0 -0.055083 9.191351 4.179756 14 6 0 -1.351221 8.339296 4.373909 15 6 0 -1.369033 7.117982 3.443980 16 6 0 -1.478390 7.879579 5.803368 17 6 0 -2.193877 7.228611 8.034157 18 6 0 -0.874558 7.012698 7.765483 19 6 0 2.985432 4.722543 11.278582 20 6 0 0.121004 6.429785 8.682250 21 6 0 -0.114476 6.371323 10.060166 22 6 0 0.818222 5.810030 10.914137 23 6 0 2.013904 5.301857 10.397221 24 6 0 2.264424 5.361871 9.023740 25 6 0 1.322472 5.922342 8.177955 26 6 0 0.069876 9.649345 2.730044 27 6 0 1.179042 9.294859 1.966305 28 6 0 1.283531 9.734267 0.658465 29 6 0 0.320773 10.524775 0.057940 30 6 0 -0.791024 10.885662 0.808401 31 6 0 -0.892839 10.445741 2.114724 32 1 0 4.018897 11.848044 6.080654 33 1 0 0.825027 12.618444 3.526670 34 1 0 0.912609 7.973314 5.323010 35 1 0 -2.207703 8.974842 4.140721 36 1 0 -2.744145 7.002799 8.934762 37 1 0 -1.027570 6.782078 10.475283 38 1 0 0.628883 5.770819 11.980386 39 1 0 3.191698 4.967690 8.624575 40 1 0 1.511229 5.963505 7.112505 41 1 0 1.954026 8.677383 2.399033 42 1 0 0.441157 10.847277 -0.969007 43 1 0 -1.579466 11.502639 0.394535 44 1 0 -0.929753 11.081043 4.841459 45 1 0 -0.239968 10.104682 6.146942 46 1 0 -0.486937 6.499190 3.616876 47 1 0 -2.260044 6.514188 3.627443 48 1 0 -1.377323 7.427950 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917753 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647805 4.234230 4.799738 0.000000 5 N 5.482066 3.871465 5.596481 2.847597 0.000000 6 N 5.977192 5.175247 6.189649 3.085335 1.352499 7 N 7.665699 5.320436 5.658058 4.506243 2.188582 8 N 2.551362 5.245465 7.415601 2.764318 4.375231 9 N 9.342021 12.661463 13.163096 9.005255 10.139604 10 C 7.254651 5.837833 6.174818 4.068979 2.084573 11 C 6.630374 4.014702 5.259547 3.819860 1.343563 12 C 4.117918 2.996484 5.825909 2.421318 1.449174 13 C 4.045206 2.869705 4.882108 1.407236 2.499299 14 C 2.847115 2.994433 5.875226 2.438848 3.849289 15 C 3.697759 3.804122 5.594917 2.960312 5.057073 16 C 1.734565 4.218181 7.165835 2.938725 4.277942 17 C 1.718387 6.332808 9.531499 4.986544 5.953601 18 C 2.540037 6.338249 8.789370 4.083299 5.355062 19 C 8.187407 11.551443 12.266983 7.976757 9.148306 20 C 3.984808 7.620142 9.490110 4.756587 6.053992 21 C 4.699680 8.700242 10.839737 6.072639 7.038520 22 C 6.072287 9.922782 11.637536 6.957028 7.940353 23 C 6.758193 10.190935 11.223460 6.760740 7.982624 24 C 6.291555 9.292026 9.926808 5.609848 7.129627 25 C 4.977350 7.977249 8.988697 4.476068 6.116081 26 C 5.273596 2.369995 3.620764 2.360584 3.012929 27 C 6.427573 3.618454 2.346091 2.654439 3.657283 28 C 7.590287 4.070320 1.346331 4.037275 4.668809 29 C 7.835935 3.614001 2.350056 4.948441 5.139525 30 C 6.924004 2.343794 3.605867 4.797163 4.700767 31 C 5.610643 1.356952 4.059869 3.683418 3.672600 32 H 8.042946 6.912040 6.817607 4.792455 3.126637 33 H 6.810483 3.413772 5.071486 4.312531 2.133332 34 H 4.118744 4.772469 5.744969 0.977292 3.239705 35 H 2.847549 2.278043 6.220739 3.355054 4.117345 36 H 2.453639 7.246030 10.610096 6.049412 6.881902 37 H 4.423388 8.706377 11.363852 6.572716 7.289914 38 H 6.768911 10.780665 12.683216 7.976329 8.785445 39 H 7.115219 9.734267 9.769408 5.797203 7.455017 40 H 4.919304 7.364945 7.984190 3.631934 5.624692 41 H 6.569798 4.507247 2.584567 2.261077 3.778129 42 H 8.867538 4.502978 2.590885 5.991413 6.106867 43 H 7.360240 2.554601 4.506157 5.763608 5.426972 44 H 4.183840 2.295730 6.144382 3.359278 2.073745 45 H 3.538326 3.824613 6.766959 2.722059 2.044133 46 H 4.193648 4.642430 5.468615 2.623062 5.181053 47 H 3.433560 4.388200 6.569992 3.939742 5.961103 48 H 4.592867 3.472055 4.882119 3.366873 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445759 6.432576 0.000000 9 N 9.149185 11.237202 7.628233 0.000000 10 C 1.317533 1.358382 5.739064 9.921046 0.000000 11 C 2.200627 1.319500 5.665778 11.311825 2.087753 12 C 2.439871 3.603095 3.364705 10.017369 3.477219 13 C 3.301307 4.419149 2.967131 9.999860 4.296954 14 C 4.615487 5.900655 2.476433 10.045380 5.733944 15 C 5.743538 6.938396 3.180583 10.374813 6.788716 16 C 4.729636 6.442587 1.300667 8.885578 5.999313 17 C 6.068879 8.068103 2.302819 7.749408 7.381019 18 C 5.264221 7.382505 1.381664 6.857068 6.567395 19 C 8.224842 10.370572 6.488141 1.157405 9.082010 20 C 5.637669 7.871283 2.467401 5.383580 6.858957 21 C 6.541238 8.786125 3.729546 4.825828 7.717143 22 C 7.255320 9.500365 4.874462 3.505107 8.323617 23 C 7.174315 9.384532 5.086544 2.591374 8.151658 24 C 6.358326 8.531271 4.254272 3.505655 7.339981 25 C 5.537532 7.735956 2.876128 4.827038 6.652745 26 C 4.023024 4.375546 4.426770 11.337357 4.657878 27 C 4.395488 4.489924 5.188271 11.514688 4.783534 28 C 5.476166 5.062858 6.534207 12.830019 5.627277 29 C 6.166201 5.513894 7.205028 13.913351 6.297177 30 C 5.907480 5.417163 6.681959 13.776629 6.201949 31 C 4.903052 4.865885 5.356558 12.553353 5.429984 32 H 2.098294 2.150995 6.361523 9.625029 1.081061 33 H 3.229553 2.145934 6.159721 12.257620 3.146797 34 H 3.250223 5.039354 1.919902 8.150968 4.393003 35 H 5.092199 6.131678 3.316635 10.936943 6.147867 36 H 6.943779 8.962654 3.345273 7.701461 8.240386 37 H 6.911924 9.107096 4.065513 5.629615 8.110893 38 H 8.082906 10.306051 5.830618 3.487293 9.118278 39 H 6.613819 8.678241 4.894428 3.488332 7.476653 40 H 5.131962 7.228411 2.532334 5.639996 6.226018 41 H 4.191038 4.563730 4.939635 10.716474 4.592875 42 H 7.111553 6.237784 8.277650 14.915618 7.120145 43 H 6.700923 6.082299 7.437734 14.683255 6.967011 44 H 3.266061 3.955206 4.073748 10.944513 4.121089 45 H 2.527289 4.182736 2.756268 9.189036 3.751289 46 H 5.641326 6.969570 3.005539 9.657321 6.671864 47 H 6.641894 7.926175 3.474342 10.554254 7.748346 48 H 6.090530 6.952418 4.187096 11.338884 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391009 1.551715 0.000000 14 C 4.799088 2.544427 1.563223 0.000000 15 C 5.897810 3.918827 2.562556 1.535152 0.000000 16 C 5.462657 2.976858 2.526393 1.506939 2.481673 17 C 7.239232 4.809200 4.825266 3.916772 4.665011 18 C 6.686469 4.391023 4.274986 3.672852 4.350974 19 C 10.358429 8.947669 8.922349 8.919752 9.277957 20 C 7.391734 5.362225 5.284856 4.937153 5.489381 21 C 8.368514 6.395438 6.521910 6.142961 6.775348 22 C 9.240926 7.469310 7.586031 7.340180 7.892912 23 C 9.242315 7.657996 7.620088 7.538593 7.942930 24 C 8.367716 6.821660 6.596151 6.599914 6.886193 25 C 7.400046 5.630716 5.345061 5.240331 5.575327 26 C 3.313160 2.515603 1.525463 2.537328 2.997993 27 C 3.738888 3.583960 2.536365 3.621034 3.662650 28 C 4.396462 4.719065 3.806066 4.763653 4.651897 29 C 4.696316 5.076558 4.348408 5.118542 5.091851 30 C 4.359023 4.386285 3.844260 4.417086 4.634197 31 C 3.668928 3.103772 2.557281 3.122681 3.614922 32 H 3.131461 4.464034 5.221948 6.637956 7.639066 33 H 1.080374 2.860616 3.598066 4.874933 5.922484 34 H 4.401973 2.664050 1.930562 2.481866 3.077050 35 H 4.909914 2.738129 2.163833 1.091723 2.153310 36 H 8.162135 5.770343 5.884802 4.952559 5.661527 37 H 8.609021 6.547658 6.810579 6.305271 7.047599 38 H 10.072748 8.327259 8.545038 8.269000 8.869991 39 H 8.617726 7.278193 6.938106 7.076298 7.229287 40 H 6.859915 5.149699 4.633934 4.619298 4.804873 41 H 4.034806 3.830485 2.733433 3.865112 3.816591 42 H 5.526349 6.123510 5.431216 6.168415 6.054658 43 H 4.999498 5.062626 4.689744 5.088640 5.344961 44 H 2.720260 1.089659 2.184910 2.813079 4.225135 45 H 3.297631 1.089279 2.176735 2.737721 4.183440 46 H 6.079780 4.222641 2.784074 2.169349 1.091280 47 H 6.848222 4.710746 3.511995 2.171219 1.091845 48 H 5.884006 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717566 3.027138 2.500932 3.716510 1.399115 22 C 5.973058 4.402203 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542410 4.933603 3.763197 2.452123 2.418947 25 C 4.161043 3.753896 2.487158 3.717370 1.398334 26 C 3.869692 6.254450 5.761901 10.288408 6.767343 27 C 4.877296 7.243259 6.561707 10.530320 7.377806 28 C 6.126835 8.530622 7.910372 11.865949 8.755125 29 C 6.576016 8.989338 8.553929 12.910039 9.549218 30 C 5.870153 8.219097 7.962902 12.722828 9.093082 31 C 4.531462 6.861655 6.611897 11.479210 7.764546 32 H 6.785704 7.984604 7.082734 8.880275 7.163757 33 H 5.739854 7.647321 7.230526 11.274074 8.085491 34 H 2.440576 4.189888 3.175284 7.094572 3.780691 35 H 2.120352 4.267125 4.331995 9.797947 5.703129 36 H 3.489485 1.079294 2.205145 6.597054 2.932778 37 H 4.820222 2.742036 2.723897 4.581611 2.158310 38 H 6.858792 5.066148 4.644137 2.672963 3.401452 39 H 6.184499 5.870671 4.631904 2.673275 3.401501 40 H 3.784575 4.022158 2.686851 4.590148 2.148079 41 H 4.899742 7.145534 6.290536 9.775016 6.920295 42 H 7.639173 10.054607 9.629456 13.927999 10.619016 43 H 6.510933 8.775457 8.659523 13.611410 9.864668 44 H 3.387572 5.160674 5.010428 9.858790 6.122905 45 H 2.569595 3.956150 3.547216 8.105823 4.479170 46 H 2.769332 4.791458 4.198199 8.597416 5.102198 47 H 2.685131 4.464741 4.392204 9.448013 5.588166 48 H 3.436934 5.698750 5.407210 10.257792 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031818 9.070817 9.025824 7.925217 6.718577 27 C 8.702347 9.609262 9.365971 8.151922 7.069586 28 C 10.082451 10.990676 10.724881 9.489880 8.430600 29 C 10.839056 11.846234 11.706677 10.527056 9.387248 30 C 10.316595 11.422679 11.445172 10.360493 9.133003 31 C 8.963078 10.091937 10.173910 9.140488 7.882354 32 H 7.931946 8.370453 8.093535 7.335555 6.839834 33 H 9.088221 10.046353 10.106945 9.216696 8.168212 34 H 5.105089 5.995783 5.839277 4.726779 3.539094 35 H 6.797039 8.065446 8.393842 7.543033 6.170831 36 H 2.929242 4.246302 5.260326 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263750 9.056420 8.681519 7.414560 6.433121 42 H 11.915769 12.912209 12.744268 11.544218 10.425863 43 H 11.040880 12.199046 12.305110 11.267107 10.007127 44 H 7.076796 8.228997 8.539941 7.771947 6.543464 45 H 5.409902 6.503072 6.797937 6.086230 4.904917 46 H 6.455313 7.445024 7.325359 6.172330 4.940663 47 H 6.782611 7.941503 8.097301 7.135732 5.821672 48 H 7.837352 8.942436 8.944968 7.838044 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626334 5.613502 6.430429 7.190289 7.201262 33 H 3.165504 3.688670 4.093324 4.082868 3.605987 34 H 3.200429 3.617310 4.999652 5.880576 5.636118 35 H 2.762667 4.037392 4.989143 5.046244 4.094211 36 H 7.308997 8.318914 9.601051 10.029756 9.215695 37 H 8.331526 9.142534 10.508403 11.151092 10.504473 38 H 10.046107 10.630303 12.013466 12.838993 12.368953 39 H 8.149181 8.191931 9.477355 10.607102 10.581920 40 H 5.904987 6.139352 7.478311 8.484648 8.322844 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987980 4.920353 4.975470 4.040170 45 H 3.461001 4.488556 5.708033 6.129181 5.423432 46 H 3.319637 3.649060 4.727842 5.433577 5.217388 47 H 4.007874 4.724280 5.633885 5.957077 5.405071 48 H 2.671967 3.194758 3.927379 4.236566 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466854 0.000000 33 H 3.108905 4.161389 0.000000 34 H 4.434594 5.023602 4.981138 0.000000 35 H 2.827910 7.126653 4.780203 3.483850 0.000000 36 H 7.860922 8.795514 8.574492 5.230536 5.211483 37 H 9.129048 8.393069 9.261669 5.632874 6.806439 38 H 11.022786 9.123140 10.880889 7.017987 8.931536 39 H 9.437723 7.382077 9.493355 5.012819 8.081815 40 H 7.130764 6.479268 7.590606 2.756805 5.632949 41 H 3.363415 5.279310 4.251843 3.182750 4.521277 42 H 3.383811 7.968656 4.847216 6.933354 6.052421 43 H 2.132497 7.987048 4.103277 6.554116 4.562713 44 H 2.800010 5.158782 2.677970 3.644745 2.561303 45 H 4.098944 4.602352 3.784051 2.559303 3.028769 46 H 4.242226 7.415052 6.258967 2.653802 3.060115 47 H 4.428845 8.596125 6.840304 3.881975 2.514162 48 H 3.069508 7.887985 5.750310 3.754789 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708601 2.455976 0.000000 39 H 6.282684 4.951702 4.298197 0.000000 40 H 4.744361 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815209 10.099823 7.351939 5.456924 42 H 11.091024 12.233347 13.910156 11.583256 9.503006 43 H 9.723194 11.144944 13.113447 11.541365 9.239347 44 H 6.056337 7.087358 9.032834 8.286821 6.107801 45 H 4.864619 5.513125 7.318902 6.656101 4.598734 46 H 5.799010 6.885496 8.468995 6.399601 4.061902 47 H 5.351704 6.963022 8.869620 7.555427 5.164438 48 H 6.691911 8.110873 9.929659 8.105699 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974576 4.513868 0.000000 45 H 4.571391 7.186941 6.069492 1.770132 0.000000 46 H 3.490841 6.387296 6.050753 4.763305 4.411554 47 H 4.893546 6.870189 5.983270 4.909142 4.829103 48 H 3.557944 5.131630 4.544971 4.417827 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299096 0.0724521 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4528416101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000024 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3085 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3132 1531. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000085 0.000000757 0.000000336 2 9 0.000000360 0.000001119 0.000000617 3 9 -0.000000229 0.000000374 -0.000000160 4 8 -0.000000119 -0.000000122 -0.000000145 5 7 0.000000679 0.000000031 0.000000347 6 7 0.000000869 -0.000000686 0.000000288 7 7 0.000000983 -0.000000199 0.000000455 8 7 -0.000000327 0.000000128 -0.000000140 9 7 -0.000000419 -0.000002196 -0.000001063 10 6 0.000000823 -0.000001014 0.000000240 11 6 0.000000877 -0.000000296 0.000000541 12 6 0.000000465 0.000000033 0.000000371 13 6 0.000000027 0.000000485 0.000000181 14 6 -0.000000150 0.000000594 0.000000139 15 6 -0.000000643 0.000000873 -0.000000062 16 6 0.000000103 0.000000346 0.000000071 17 6 -0.000000066 0.000000316 0.000000024 18 6 -0.000000198 -0.000000121 -0.000000045 19 6 -0.000000635 -0.000001588 -0.000001184 20 6 -0.000000239 -0.000000454 -0.000000414 21 6 -0.000000083 -0.000000673 -0.000000324 22 6 0.000000023 -0.000001208 -0.000000563 23 6 -0.000000374 -0.000001367 -0.000000661 24 6 -0.000000505 -0.000001142 -0.000000638 25 6 -0.000000357 -0.000000760 -0.000000548 26 6 0.000000024 0.000000567 0.000000243 27 6 -0.000000100 0.000000400 -0.000000030 28 6 -0.000000393 0.000000613 0.000000315 29 6 -0.000000009 0.000000958 0.000000284 30 6 0.000000189 0.000001131 0.000000478 31 6 0.000000160 0.000000886 0.000000534 32 1 0.000001008 -0.000001114 0.000000175 33 1 0.000000947 0.000000230 0.000000713 34 1 -0.000000203 -0.000000128 -0.000000161 35 1 -0.000000011 0.000000960 0.000000362 36 1 -0.000000054 0.000000234 0.000000083 37 1 0.000000032 -0.000000533 -0.000000143 38 1 -0.000000080 -0.000001246 -0.000000553 39 1 -0.000000665 -0.000001350 -0.000000950 40 1 -0.000000524 -0.000000620 -0.000000582 41 1 -0.000000299 0.000000111 -0.000000161 42 1 -0.000000068 0.000001103 0.000000412 43 1 0.000000253 0.000001424 0.000000739 44 1 0.000000657 0.000000432 0.000000584 45 1 0.000000501 0.000000120 0.000000340 46 1 -0.000000750 0.000000548 -0.000000261 47 1 -0.000000755 0.000001045 -0.000000072 48 1 -0.000000640 0.000000997 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002196 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000056 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= -2.68D-11 DEPred=-1.85D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00243 0.00300 0.00401 0.00664 Eigenvalues --- 0.00858 0.01016 0.01438 0.01530 0.01648 Eigenvalues --- 0.01821 0.01911 0.02045 0.02122 0.02125 Eigenvalues --- 0.02177 0.02189 0.02216 0.02223 0.02232 Eigenvalues --- 0.02236 0.02242 0.02262 0.02265 0.02271 Eigenvalues --- 0.02289 0.02295 0.02304 0.02339 0.02373 Eigenvalues --- 0.02501 0.02549 0.02567 0.03212 0.04394 Eigenvalues --- 0.04663 0.04955 0.05199 0.05452 0.05526 Eigenvalues --- 0.05613 0.06009 0.06747 0.06895 0.07241 Eigenvalues --- 0.07357 0.08433 0.08556 0.09543 0.12647 Eigenvalues --- 0.15171 0.15754 0.15872 0.15971 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16013 Eigenvalues --- 0.16021 0.16102 0.16254 0.17307 0.17383 Eigenvalues --- 0.18732 0.19413 0.21326 0.22025 0.22222 Eigenvalues --- 0.22726 0.23101 0.23286 0.23354 0.23709 Eigenvalues --- 0.24154 0.24545 0.24837 0.24983 0.24994 Eigenvalues --- 0.25119 0.25655 0.25822 0.26047 0.27193 Eigenvalues --- 0.28004 0.29550 0.29747 0.30180 0.30774 Eigenvalues --- 0.32089 0.33062 0.33992 0.34551 0.34676 Eigenvalues --- 0.34713 0.34903 0.34966 0.35117 0.35497 Eigenvalues --- 0.35537 0.35571 0.35597 0.35611 0.35678 Eigenvalues --- 0.35823 0.35924 0.36029 0.36265 0.36379 Eigenvalues --- 0.38590 0.40587 0.40764 0.42555 0.42771 Eigenvalues --- 0.43354 0.43655 0.46090 0.46191 0.47012 Eigenvalues --- 0.47095 0.47290 0.47561 0.47703 0.47790 Eigenvalues --- 0.48448 0.48661 0.49967 0.51409 0.52281 Eigenvalues --- 0.52802 0.53418 0.54006 0.56280 0.60074 Eigenvalues --- 0.64808 0.67065 1.30602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.71869252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35734473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 -0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27111 -0.00000 0.00000 -0.00000 -0.00000 1.27111 D6 -0.83632 0.00000 0.00000 -0.00000 -0.00000 -0.83632 D7 -2.93515 0.00000 0.00000 -0.00000 -0.00000 -2.93515 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00001 0.00001 3.11826 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92707 0.00000 0.00000 0.00002 0.00002 0.92709 D31 3.04216 0.00000 0.00000 0.00002 0.00002 3.04218 D32 -1.12244 0.00000 0.00000 0.00002 0.00002 -1.12242 D33 3.05282 0.00000 0.00000 0.00002 0.00002 3.05284 D34 -1.11527 0.00000 0.00000 0.00002 0.00002 -1.11526 D35 1.00331 0.00000 0.00000 0.00002 0.00002 1.00333 D36 -1.14007 0.00000 0.00000 0.00002 0.00002 -1.14005 D37 0.97502 0.00000 0.00000 0.00002 0.00002 0.97503 D38 3.09360 0.00000 0.00000 0.00002 0.00002 3.09362 D39 -1.05515 0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07473 0.00000 0.00000 0.00000 0.00000 1.07474 D41 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D42 3.11858 0.00000 0.00000 0.00000 0.00000 3.11858 D43 -1.03473 0.00000 0.00000 0.00000 0.00000 -1.03473 D44 1.03071 0.00000 0.00000 0.00000 0.00000 1.03071 D45 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D46 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D47 -1.07950 -0.00000 0.00000 0.00000 0.00000 -1.07949 D48 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1.36671 -0.00000 0.00000 -0.00001 -0.00001 1.36670 D67 0.32604 -0.00000 0.00000 -0.00001 -0.00001 0.32603 D68 -2.84691 -0.00000 0.00000 -0.00001 -0.00001 -2.84692 D69 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D70 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D71 3.10688 -0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84396 0.00000 0.00000 0.00003 0.00003 2.84399 D74 -0.29931 0.00000 0.00000 0.00003 0.00003 -0.29929 D75 -0.31127 0.00000 0.00000 0.00003 0.00003 -0.31124 D76 2.82865 0.00000 0.00000 0.00002 0.00002 2.82867 D77 3.12966 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D78 -0.02951 -0.00000 0.00000 -0.00000 -0.00000 -0.02951 D79 -0.01027 -0.00000 0.00000 -0.00000 -0.00000 -0.01027 D80 3.11375 0.00000 0.00000 0.00000 0.00000 3.11375 D81 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D82 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D83 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D84 3.14076 -0.00000 0.00000 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0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.441935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926415 6.673670 2 9 0 -1.989182 10.819263 2.821695 3 9 0 2.367807 9.375955 -0.054690 4 8 0 1.084456 8.418368 4.470077 5 7 0 1.125839 11.197550 5.089221 6 7 0 2.143375 10.918519 5.935399 7 7 0 2.702017 12.623220 4.566711 8 7 0 -0.492368 7.381520 6.489992 9 7 0 3.769347 4.254704 11.990062 10 6 0 3.060324 11.796702 5.583415 11 6 0 1.480095 12.213177 4.284133 12 6 0 -0.101804 10.427950 5.115953 13 6 0 -0.055072 9.191351 4.179760 14 6 0 -1.351211 8.339298 4.373917 15 6 0 -1.369025 7.117981 3.443993 16 6 0 -1.478381 7.879589 5.803378 17 6 0 -2.193870 7.228636 8.034171 18 6 0 -0.874554 7.012708 7.765494 19 6 0 2.985408 4.722495 11.278587 20 6 0 0.121003 6.429782 8.682260 21 6 0 -0.114490 6.371295 10.060173 22 6 0 0.818201 5.809987 10.914142 23 6 0 2.013889 5.301826 10.397228 24 6 0 2.264422 5.361867 9.023750 25 6 0 1.322477 5.922351 8.177967 26 6 0 0.069886 9.649341 2.730046 27 6 0 1.179052 9.294856 1.966307 28 6 0 1.283539 9.734259 0.658465 29 6 0 0.320778 10.524760 0.057937 30 6 0 -0.791019 10.885648 0.808398 31 6 0 -0.892831 10.445733 2.114723 32 1 0 4.018919 11.848089 6.080553 33 1 0 0.824946 12.618504 3.526705 34 1 0 0.912618 7.973314 5.323013 35 1 0 -2.207692 8.974845 4.140726 36 1 0 -2.744139 7.002832 8.934777 37 1 0 -1.027590 6.782037 10.475290 38 1 0 0.628852 5.770754 11.980388 39 1 0 3.191700 4.967695 8.624586 40 1 0 1.511244 5.963533 7.112520 41 1 0 1.954038 8.677383 2.399038 42 1 0 0.441161 10.847258 -0.969012 43 1 0 -1.579463 11.502621 0.394530 44 1 0 -0.929752 11.081033 4.841471 45 1 0 -0.239939 10.104684 6.146947 46 1 0 -0.486930 6.499187 3.616892 47 1 0 -2.260037 6.514188 3.627459 48 1 0 -1.377314 7.427943 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647805 4.234231 4.799738 0.000000 5 N 5.482062 3.871451 5.596473 2.847614 0.000000 6 N 5.977214 5.175232 6.189591 3.085325 1.352499 7 N 7.665691 5.320403 5.658071 4.506287 2.188582 8 N 2.551362 5.245467 7.415607 2.764323 4.375252 9 N 9.342020 12.661479 13.163114 9.005271 10.139667 10 C 7.254666 5.837807 6.174773 4.068995 2.084573 11 C 6.630354 4.014673 5.259586 3.819906 1.343563 12 C 4.117907 2.996488 5.825909 2.421320 1.449174 13 C 4.045203 2.869706 4.882109 1.407236 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697764 3.804121 5.594922 2.960309 5.057075 16 C 1.734566 4.218178 7.165838 2.938726 4.277949 17 C 1.718386 6.332803 9.531503 4.986547 5.953610 18 C 2.540037 6.338249 8.789376 4.083305 5.355083 19 C 8.187407 11.551456 12.266999 7.976772 9.148365 20 C 3.984808 7.620147 9.490119 4.756595 6.054026 21 C 4.699680 8.700256 10.839753 6.072656 7.038574 22 C 6.072286 9.922798 11.637554 6.957047 7.940414 23 C 6.758193 10.190946 11.223474 6.760754 7.982677 24 C 6.291556 9.292029 9.926815 5.609853 7.129662 25 C 4.977351 7.977247 8.988700 4.476069 6.116105 26 C 5.273593 2.369995 3.620765 2.360584 3.012921 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590286 4.070320 1.346332 4.037275 4.668799 29 C 7.835932 3.614001 2.350057 4.948441 5.139512 30 C 6.923997 2.343793 3.605867 4.797164 4.700752 31 C 5.610637 1.356952 4.059869 3.683418 3.672587 32 H 8.042972 6.912013 6.817538 4.792462 3.126636 33 H 6.810444 3.413741 5.071581 4.312592 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239724 35 H 2.847547 2.278040 6.220739 3.355053 4.117340 36 H 2.453638 7.246024 10.610100 6.049415 6.881910 37 H 4.423387 8.706398 11.363873 6.572739 7.289976 38 H 6.768909 10.780686 12.683238 7.976352 8.785516 39 H 7.115220 9.734265 9.769411 5.797203 7.455044 40 H 4.919307 7.364935 7.984185 3.631922 5.624696 41 H 6.569801 4.507247 2.584567 2.261076 3.778126 42 H 8.867534 4.502978 2.590885 5.991413 6.106854 43 H 7.360231 2.554600 4.506157 5.763608 5.426956 44 H 4.183808 2.295737 6.144394 3.359279 2.073743 45 H 3.538325 3.824627 6.766955 2.722054 2.044135 46 H 4.193654 4.642429 5.468622 2.623058 5.181060 47 H 3.433567 4.388198 6.569997 3.939739 5.961105 48 H 4.592871 3.472055 4.882123 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432614 0.000000 9 N 9.149271 11.237322 7.628235 0.000000 10 C 1.317533 1.358382 5.739106 9.921168 0.000000 11 C 2.200627 1.319500 5.665804 11.311910 2.087752 12 C 2.439872 3.603094 3.364708 10.017392 3.477219 13 C 3.301294 4.419162 2.967135 9.999875 4.296952 14 C 4.615488 5.900661 2.476434 10.045382 5.733948 15 C 5.743531 6.938410 3.180580 10.374802 6.788718 16 C 4.729655 6.442601 1.300667 8.885578 5.999333 17 C 6.068919 8.068118 2.302819 7.749407 7.381056 18 C 5.264267 7.382542 1.381664 6.857068 6.567446 19 C 8.224925 10.370682 6.488142 1.157405 9.082126 20 C 5.637729 7.871344 2.467401 5.383580 6.859029 21 C 6.541328 8.786206 3.729550 4.825828 7.717244 22 C 7.255416 9.500462 4.874465 3.505107 8.323732 23 C 7.174394 9.384629 5.086546 2.591374 8.151763 24 C 6.358376 8.531350 4.254270 3.505655 7.340059 25 C 5.537570 7.736016 2.876125 4.827037 6.652805 26 C 4.022990 4.375546 4.426775 11.337373 4.657853 27 C 4.395439 4.489937 5.188277 11.514705 4.783502 28 C 5.476113 5.062861 6.534212 12.830037 5.627234 29 C 6.166154 5.513880 7.205032 13.913369 6.297130 30 C 5.907443 5.417137 6.681962 13.776646 6.201907 31 C 4.903023 4.865863 5.356561 12.553368 5.429951 32 H 2.098294 2.150995 6.361571 9.625179 1.081061 33 H 3.229553 2.145934 6.159740 12.257695 3.146797 34 H 3.250232 5.039401 1.919908 8.150982 4.393033 35 H 5.092200 6.131667 3.316636 10.936947 6.147863 36 H 6.943822 8.962666 3.345274 7.701460 8.240425 37 H 6.912026 9.107178 4.065519 5.629614 8.111001 38 H 8.083017 10.306159 5.830622 3.487293 9.118409 39 H 6.613851 8.678318 4.894425 3.488332 7.476719 40 H 5.131967 7.228451 2.532328 5.639995 6.226048 41 H 4.190989 4.563760 4.939642 10.716492 4.592850 42 H 7.111504 6.237767 8.277653 14.915636 7.120095 43 H 6.700890 6.082261 7.437735 14.683271 6.966967 44 H 3.266067 3.955196 4.073736 10.944527 4.121088 45 H 2.527304 4.182735 2.756270 9.189050 3.751297 46 H 5.641318 6.969599 3.005535 9.657307 6.671872 47 H 6.641893 7.926187 3.474336 10.554235 7.748352 48 H 6.090513 6.952428 4.187093 11.338875 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976854 2.526394 1.506939 2.481673 17 C 7.239230 4.809194 4.825266 3.916773 4.665013 18 C 6.686489 4.391024 4.274989 3.672852 4.350972 19 C 10.358507 8.947690 8.922362 8.919753 9.277947 20 C 7.391773 5.362232 5.284863 4.937154 5.489375 21 C 8.368568 6.395461 6.521926 6.142966 6.775340 22 C 9.240994 7.469336 7.586049 7.340184 7.892903 23 C 9.242383 7.658013 7.620100 7.538595 7.942921 24 C 8.367771 6.821664 6.596154 6.599912 6.886186 25 C 7.400086 5.630713 5.345060 5.240328 5.575322 26 C 3.313175 2.515603 1.525463 2.537329 2.997995 27 C 3.738923 3.583959 2.536365 3.621036 3.662655 28 C 4.396491 4.719066 3.806066 4.763654 4.651900 29 C 4.696328 5.076561 4.348409 5.118541 5.091852 30 C 4.359016 4.386289 3.844260 4.417084 4.634196 31 C 3.668920 3.103775 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221942 6.637960 7.639066 33 H 1.080374 2.860613 3.598095 4.874939 5.922509 34 H 4.402015 2.664050 1.930562 2.481864 3.077046 35 H 4.909901 2.738128 2.163832 1.091722 2.153310 36 H 8.162128 5.770336 5.884801 4.952559 5.661528 37 H 8.609076 6.547690 6.810601 6.305279 7.047593 38 H 10.072823 8.327292 8.545059 8.269007 8.869981 39 H 8.617780 7.278190 6.938104 7.076294 7.229280 40 H 6.859941 5.149681 4.633922 4.619291 4.804871 41 H 4.034853 3.830483 2.733433 3.865115 3.816598 42 H 5.526359 6.123514 5.431217 6.168415 6.054659 43 H 4.999479 5.062631 4.689744 5.088637 5.344959 44 H 2.720245 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737727 4.183443 46 H 6.079809 4.222639 2.784074 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869693 6.254450 5.761905 10.288422 6.767350 27 C 4.877298 7.243262 6.561713 10.530335 7.377814 28 C 6.126836 8.530624 7.910377 11.865964 8.755132 29 C 6.576016 8.989338 8.553933 12.910054 9.549225 30 C 5.870152 8.219095 7.962904 12.722842 9.093087 31 C 4.531460 6.861652 6.611899 11.479224 7.764551 32 H 6.785730 7.984655 7.082798 8.880416 7.163845 33 H 5.739850 7.647299 7.230532 11.274140 8.085516 34 H 2.440576 4.189892 3.175290 7.094585 3.780699 35 H 2.120352 4.267125 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820228 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899746 7.145540 6.290544 9.775032 6.920304 42 H 7.639173 10.054606 9.629459 13.928014 10.619023 43 H 6.510930 8.775452 8.659523 13.611424 9.864672 44 H 3.387552 5.160649 5.010413 9.858801 6.122898 45 H 2.569597 3.956149 3.547218 8.105835 4.479174 46 H 2.769332 4.791460 4.198197 8.597402 5.102191 47 H 2.685131 4.464742 4.392200 9.447995 5.588156 48 H 3.436935 5.698751 5.407208 10.257783 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070834 9.025836 7.925221 6.718577 27 C 8.702363 9.609280 9.365984 8.151928 7.069588 28 C 10.082466 10.990693 10.724895 9.489886 8.430602 29 C 10.839071 11.846252 11.706690 10.527061 9.387249 30 C 10.316609 11.422696 11.445184 10.360496 9.133002 31 C 8.963093 10.091954 10.173922 9.140491 7.882353 32 H 7.932069 8.370594 8.093663 7.335649 6.839906 33 H 9.088255 10.046401 10.107001 9.216745 8.168246 34 H 5.105106 5.995800 5.839290 4.726783 3.539095 35 H 6.797046 8.065452 8.393845 7.543032 6.170829 36 H 2.929234 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056439 8.681533 7.414567 6.433125 42 H 11.915784 12.912226 12.744281 11.544223 10.425864 43 H 11.040893 12.199062 12.305121 11.267109 10.007126 44 H 7.076804 8.229010 8.539947 7.771941 6.543450 45 H 5.409924 6.503094 6.797947 6.086225 4.904906 46 H 6.455303 7.445012 7.325348 6.172321 4.940657 47 H 6.782596 7.941486 8.097286 7.135722 5.821666 48 H 7.837347 8.942430 8.944961 7.838037 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626300 5.613454 6.430367 7.190226 7.201210 33 H 3.165550 3.688749 4.093407 4.082927 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308997 8.318917 9.601053 10.029754 9.215691 37 H 8.331548 9.142555 10.508424 11.151112 10.504494 38 H 10.046129 10.630326 12.013489 12.839015 12.368975 39 H 8.149180 8.191932 9.477357 10.607103 10.581919 40 H 5.904978 6.139346 7.478304 8.484641 8.322835 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920365 4.975485 4.040185 45 H 3.461002 4.488553 5.708032 6.129184 5.423439 46 H 3.319640 3.649067 4.727847 5.433580 5.217389 47 H 4.007876 4.724285 5.633889 5.957078 5.405069 48 H 2.671970 3.194763 3.927382 4.236567 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466816 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023629 4.981185 0.000000 35 H 2.827907 7.126651 4.780185 3.483849 0.000000 36 H 7.860918 8.795571 8.574462 5.230540 5.211481 37 H 9.129069 8.393202 9.261699 5.632895 6.806449 38 H 11.022807 9.123300 10.880942 7.018008 8.931544 39 H 9.437722 7.382155 9.493409 5.012818 8.081812 40 H 7.130754 6.479305 7.590634 2.756793 5.632942 41 H 3.363415 5.279268 4.251931 3.182750 4.521278 42 H 3.383811 7.968587 4.847274 6.933354 6.052418 43 H 2.132497 7.986995 4.103278 6.554115 4.562708 44 H 2.800022 5.158783 2.677945 3.644740 2.561290 45 H 4.098952 4.602363 3.784037 2.559296 3.028781 46 H 4.242227 7.415056 6.259009 2.653796 3.060115 47 H 4.428844 8.596130 6.840317 3.881970 2.514162 48 H 3.069508 7.887971 5.750341 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815231 10.099846 7.351942 5.456919 42 H 11.091022 12.233368 13.910179 11.583257 9.502999 43 H 9.723188 11.144963 13.113469 11.541364 9.239337 44 H 6.056309 7.087373 9.032854 8.286811 6.107776 45 H 4.864618 5.513160 7.318934 6.656088 4.598707 46 H 5.799013 6.885487 8.468981 6.399592 4.061900 47 H 5.351705 6.963006 8.869600 7.555419 5.164439 48 H 6.691912 8.110869 9.929652 8.105692 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974592 4.513883 0.000000 45 H 4.571383 7.186945 6.069501 1.770132 0.000000 46 H 3.490850 6.387299 6.050752 4.763297 4.411552 47 H 4.893553 6.870189 5.983266 4.909130 4.829107 48 H 3.557950 5.131630 4.544969 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513792861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000034 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3245 380. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000044 0.000000718 0.000000173 2 9 0.000000429 0.000001087 0.000000648 3 9 -0.000000352 0.000000399 -0.000000086 4 8 -0.000000090 -0.000000005 -0.000000011 5 7 0.000000741 -0.000000551 0.000000522 6 7 0.000000145 0.000000150 0.000000118 7 7 0.000001758 -0.000000628 0.000000489 8 7 -0.000000263 0.000000046 -0.000000147 9 7 -0.000000468 -0.000002035 -0.000001156 10 6 0.000001091 -0.000000838 0.000000319 11 6 0.000000522 -0.000000406 0.000000740 12 6 0.000000706 0.000000214 0.000000320 13 6 -0.000000111 0.000000527 -0.000000021 14 6 -0.000000245 0.000000621 0.000000193 15 6 -0.000000543 0.000000838 -0.000000025 16 6 -0.000000117 0.000000461 0.000000147 17 6 -0.000000123 0.000000157 -0.000000005 18 6 -0.000000051 0.000000016 -0.000000228 19 6 -0.000000392 -0.000001848 -0.000000895 20 6 -0.000000216 -0.000000575 -0.000000288 21 6 -0.000000082 -0.000000701 -0.000000362 22 6 -0.000000118 -0.000001044 -0.000000555 23 6 -0.000000368 -0.000001301 -0.000000770 24 6 -0.000000520 -0.000001219 -0.000000775 25 6 -0.000000485 -0.000000783 -0.000000546 26 6 -0.000000057 0.000000527 0.000000246 27 6 -0.000000256 0.000000381 0.000000157 28 6 -0.000000128 0.000000548 0.000000144 29 6 -0.000000040 0.000001000 0.000000309 30 6 0.000000106 0.000001137 0.000000595 31 6 0.000000193 0.000000903 0.000000617 32 1 0.000000989 -0.000001081 0.000000178 33 1 0.000000837 0.000000261 0.000000438 34 1 -0.000000073 -0.000000224 -0.000000114 35 1 -0.000000060 0.000000915 0.000000364 36 1 -0.000000041 0.000000251 0.000000066 37 1 0.000000079 -0.000000442 -0.000000156 38 1 -0.000000028 -0.000001173 -0.000000509 39 1 -0.000000664 -0.000001369 -0.000000938 40 1 -0.000000559 -0.000000633 -0.000000599 41 1 -0.000000277 0.000000070 -0.000000188 42 1 -0.000000059 0.000001116 0.000000380 43 1 0.000000288 0.000001433 0.000000714 44 1 0.000000629 0.000000499 0.000000560 45 1 0.000000550 -0.000000016 0.000000278 46 1 -0.000000808 0.000000549 -0.000000286 47 1 -0.000000786 0.000001020 -0.000000072 48 1 -0.000000641 0.000001028 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000136 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= -4.55D-12 DEPred=-2.44D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00299 0.00392 0.00448 0.00656 Eigenvalues --- 0.00868 0.01017 0.01414 0.01534 0.01647 Eigenvalues --- 0.01822 0.01908 0.02057 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02218 0.02223 0.02232 Eigenvalues --- 0.02236 0.02240 0.02262 0.02265 0.02270 Eigenvalues --- 0.02287 0.02297 0.02305 0.02345 0.02412 Eigenvalues --- 0.02496 0.02549 0.02562 0.03210 0.04370 Eigenvalues --- 0.04672 0.04935 0.05182 0.05457 0.05526 Eigenvalues --- 0.05616 0.06002 0.06733 0.06807 0.07084 Eigenvalues --- 0.07297 0.08405 0.08555 0.09526 0.12756 Eigenvalues --- 0.15081 0.15729 0.15861 0.15972 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16020 0.16093 0.16252 0.17299 0.17387 Eigenvalues --- 0.18765 0.19388 0.21330 0.22018 0.22137 Eigenvalues --- 0.22802 0.23135 0.23283 0.23354 0.23705 Eigenvalues --- 0.24143 0.24595 0.24871 0.24987 0.25003 Eigenvalues --- 0.25176 0.25615 0.25811 0.26055 0.26926 Eigenvalues --- 0.27981 0.29548 0.29713 0.30171 0.30827 Eigenvalues --- 0.32022 0.33067 0.33954 0.34544 0.34669 Eigenvalues --- 0.34707 0.34860 0.34963 0.35113 0.35495 Eigenvalues --- 0.35535 0.35571 0.35596 0.35612 0.35672 Eigenvalues --- 0.35821 0.35943 0.36028 0.36257 0.36388 Eigenvalues --- 0.38440 0.40540 0.40890 0.42541 0.42755 Eigenvalues --- 0.43329 0.43626 0.46090 0.46187 0.46999 Eigenvalues --- 0.47082 0.47289 0.47532 0.47733 0.47802 Eigenvalues --- 0.48421 0.48659 0.49980 0.51394 0.52298 Eigenvalues --- 0.52801 0.53442 0.54010 0.56248 0.60049 Eigenvalues --- 0.64797 0.67043 1.30486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.32056810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31850 0.68150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 -0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 -0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 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 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.589927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926415 6.673670 2 9 0 -1.989192 10.819257 2.821688 3 9 0 2.367809 9.375963 -0.054685 4 8 0 1.084453 8.418379 4.470081 5 7 0 1.125831 11.197547 5.089232 6 7 0 2.143340 10.918528 5.935446 7 7 0 2.702041 12.623184 4.566727 8 7 0 -0.492370 7.381519 6.489987 9 7 0 3.769361 4.254715 11.990050 10 6 0 3.060309 11.796690 5.583464 11 6 0 1.480122 12.213148 4.284126 12 6 0 -0.101818 10.427956 5.115949 13 6 0 -0.055080 9.191356 4.179758 14 6 0 -1.351215 8.339297 4.373914 15 6 0 -1.369022 7.117979 3.443991 16 6 0 -1.478384 7.879588 5.803375 17 6 0 -2.193869 7.228637 8.034169 18 6 0 -0.874554 7.012708 7.765491 19 6 0 2.985419 4.722503 11.278576 20 6 0 0.121005 6.429784 8.682255 21 6 0 -0.114475 6.371317 10.060171 22 6 0 0.818219 5.810011 10.914138 23 6 0 2.013897 5.301832 10.397219 24 6 0 2.264417 5.361853 9.023738 25 6 0 1.322470 5.922335 8.177957 26 6 0 0.069880 9.649344 2.730045 27 6 0 1.179049 9.294861 1.966308 28 6 0 1.283538 9.734264 0.658467 29 6 0 0.320776 10.524762 0.057936 30 6 0 -0.791024 10.885647 0.808394 31 6 0 -0.892838 10.445732 2.114719 32 1 0 4.018891 11.848080 6.080629 33 1 0 0.824999 12.618462 3.526667 34 1 0 0.912614 7.973322 5.323015 35 1 0 -2.207699 8.974840 4.140721 36 1 0 -2.744136 7.002833 8.934777 37 1 0 -1.027567 6.782075 10.475290 38 1 0 0.628879 5.770794 11.980386 39 1 0 3.191688 4.967667 8.624571 40 1 0 1.511227 5.963503 7.112507 41 1 0 1.954036 8.677391 2.399041 42 1 0 0.441161 10.847261 -0.969012 43 1 0 -1.579469 11.502618 0.394524 44 1 0 -0.929759 11.081044 4.841456 45 1 0 -0.239966 10.104693 6.146941 46 1 0 -0.486924 6.499190 3.616892 47 1 0 -2.260031 6.514183 3.627455 48 1 0 -1.377311 7.427941 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482053 3.871464 5.596478 2.847601 0.000000 6 N 5.977185 5.175245 6.189634 3.085333 1.352499 7 N 7.665684 5.320431 5.658057 4.506253 2.188582 8 N 2.551362 5.245468 7.415603 2.764320 4.375244 9 N 9.342020 12.661478 13.163099 9.005263 10.139648 10 C 7.254641 5.837829 6.174804 4.068982 2.084573 11 C 6.630357 4.014697 5.259553 3.819870 1.343563 12 C 4.117904 2.996486 5.825908 2.421319 1.449174 13 C 4.045201 2.869706 4.882109 1.407236 2.499299 14 C 2.847116 2.994432 5.875228 2.438847 3.849289 15 C 3.697768 3.804121 5.594921 2.960311 5.057073 16 C 1.734565 4.218179 7.165836 2.938724 4.277942 17 C 1.718387 6.332804 9.531500 4.986543 5.953597 18 C 2.540037 6.338250 8.789371 4.083300 5.355070 19 C 8.187407 11.551456 12.266986 7.976765 9.148346 20 C 3.984808 7.620148 9.490112 4.756590 6.054011 21 C 4.699681 8.700251 10.839739 6.072643 7.038543 22 C 6.072287 9.922794 11.637539 6.957034 7.940384 23 C 6.758193 10.190946 11.223462 6.760747 7.982659 24 C 6.291554 9.292033 9.926809 5.609854 7.129659 25 C 4.977350 7.977253 8.988697 4.476073 6.116105 26 C 5.273592 2.369995 3.620765 2.360584 3.012927 27 C 6.427572 3.618454 2.346091 2.654439 3.657280 28 C 7.590286 4.070320 1.346332 4.037275 4.668806 29 C 7.835933 3.614001 2.350057 4.948442 5.139522 30 C 6.923999 2.343793 3.605867 4.797163 4.700765 31 C 5.610638 1.356952 4.059869 3.683418 3.672598 32 H 8.042939 6.912036 6.817588 4.792456 3.126637 33 H 6.810463 3.413767 5.071504 4.312544 2.133332 34 H 4.118741 4.772469 5.744968 0.977292 3.239713 35 H 2.847547 2.278041 6.220740 3.355054 4.117344 36 H 2.453638 7.246026 10.610097 6.049411 6.881896 37 H 4.423389 8.706388 11.363856 6.572720 7.289934 38 H 6.768911 10.780679 12.683220 7.976336 8.785477 39 H 7.115219 9.734273 9.769408 5.797209 7.455051 40 H 4.919304 7.364945 7.984189 3.631937 5.624712 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867536 4.502978 2.590885 5.991413 6.106865 43 H 7.360234 2.554600 4.506157 5.763608 5.426970 44 H 4.183819 2.295733 6.144384 3.359278 2.073745 45 H 3.538312 3.824618 6.766958 2.722058 2.044133 46 H 4.193657 4.642429 5.468620 2.623061 5.181055 47 H 3.433574 4.388198 6.569996 3.939741 5.961104 48 H 4.592875 3.472053 4.882123 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445774 6.432592 0.000000 9 N 9.149239 11.237267 7.628233 0.000000 10 C 1.317533 1.358382 5.739081 9.921113 0.000000 11 C 2.200627 1.319500 5.665790 11.311876 2.087752 12 C 2.439871 3.603095 3.364713 10.017395 3.477219 13 C 3.301304 4.419152 2.967135 9.999871 4.296953 14 C 4.615488 5.900656 2.476433 10.045379 5.733945 15 C 5.743536 6.938398 3.180576 10.374796 6.788716 16 C 4.729639 6.442589 1.300667 8.885577 5.999316 17 C 6.068881 8.068100 2.302819 7.749407 7.381021 18 C 5.264235 7.382517 1.381664 6.857067 6.567410 19 C 8.224892 10.370630 6.488140 1.157405 9.082072 20 C 5.637696 7.871309 2.467401 5.383580 6.858986 21 C 6.541270 8.786155 3.729548 4.825828 7.717178 22 C 7.255361 9.500407 4.874463 3.505107 8.323664 23 C 7.174360 9.384582 5.086544 2.591374 8.151711 24 C 6.358368 8.531318 4.254271 3.505655 7.340031 25 C 5.537565 7.735991 2.876126 4.827037 6.652783 26 C 4.023017 4.375545 4.426773 11.337366 4.657872 27 C 4.395476 4.489923 5.188274 11.514694 4.783525 28 C 5.476153 5.062855 6.534209 12.830025 5.627266 29 C 6.166191 5.513890 7.205030 13.913359 6.297166 30 C 5.907473 5.417158 6.681961 13.776640 6.201940 31 C 4.903047 4.865881 5.356561 12.553364 5.429977 32 H 2.098294 2.150995 6.361542 9.625109 1.081061 33 H 3.229553 2.145934 6.159731 12.257666 3.146797 34 H 3.250230 5.039368 1.919904 8.150975 4.393014 35 H 5.092200 6.131675 3.316636 10.936946 6.147866 36 H 6.943780 8.962648 3.345273 7.701460 8.240386 37 H 6.911952 9.107121 4.065515 5.629614 8.110923 38 H 8.082948 10.306095 5.830619 3.487293 9.118327 39 H 6.613862 8.678294 4.894426 3.488332 7.476707 40 H 5.131989 7.228443 2.532331 5.639996 6.226050 41 H 4.191025 4.563732 4.939638 10.716479 4.592866 42 H 7.111543 6.237779 8.277651 14.915625 7.120134 43 H 6.700917 6.082292 7.437736 14.683266 6.967003 44 H 3.266062 3.955205 4.073751 10.944537 4.121089 45 H 2.527292 4.182736 2.756277 9.189063 3.751290 46 H 5.641324 6.969576 3.005530 9.657298 6.671865 47 H 6.641894 7.926177 3.474333 10.554230 7.748347 48 H 6.090526 6.952420 4.187090 11.338868 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391012 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897813 3.918826 2.562556 1.535152 0.000000 16 C 5.462656 2.976856 2.526393 1.506938 2.481673 17 C 7.239226 4.809193 4.825264 3.916772 4.665014 18 C 6.686476 4.391026 4.274988 3.672851 4.350970 19 C 10.358475 8.947693 8.922359 8.919751 9.277941 20 C 7.391754 5.362235 5.284861 4.937152 5.489372 21 C 8.368538 6.395453 6.521917 6.142963 6.775340 22 C 9.240959 7.469329 7.586040 7.340181 7.892901 23 C 9.242354 7.658016 7.620097 7.538593 7.942916 24 C 8.367753 6.821678 6.596158 6.599912 6.886177 25 C 7.400074 5.630729 5.345066 5.240328 5.575314 26 C 3.313162 2.515603 1.525463 2.537329 2.997994 27 C 3.738893 3.583959 2.536365 3.621036 3.662653 28 C 4.396466 4.719064 3.806066 4.763654 4.651899 29 C 4.696318 5.076559 4.348409 5.118542 5.091852 30 C 4.359022 4.386287 3.844260 4.417085 4.634196 31 C 3.668927 3.103773 2.557281 3.122681 3.614921 32 H 3.131461 4.464034 5.221947 6.637957 7.639066 33 H 1.080374 2.860615 3.598072 4.874934 5.922489 34 H 4.401986 2.664053 1.930563 2.481864 3.077045 35 H 4.909911 2.738129 2.163833 1.091723 2.153310 36 H 8.162126 5.770335 5.884799 4.952559 5.661530 37 H 8.609040 6.547672 6.810587 6.305275 7.047595 38 H 10.072783 8.327279 8.545048 8.269003 8.869981 39 H 8.617767 7.278212 6.938112 7.076294 7.229269 40 H 6.859939 5.149709 4.633936 4.619293 4.804858 41 H 4.034813 3.830483 2.733434 3.865115 3.816596 42 H 5.526351 6.123512 5.431217 6.168415 6.054659 43 H 4.999495 5.062628 4.689744 5.088638 5.344960 44 H 2.720257 1.089659 2.184909 2.813076 4.225132 45 H 3.297630 1.089279 2.176735 2.737722 4.183440 46 H 6.079785 4.222640 2.784074 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171219 1.091845 48 H 5.884009 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761902 10.288417 6.767347 27 C 4.877297 7.243259 6.561709 10.530326 7.377808 28 C 6.126836 8.530622 7.910374 11.865954 8.755127 29 C 6.576016 8.989337 8.553931 12.910046 9.549221 30 C 5.870152 8.219095 7.962903 12.722837 9.093085 31 C 4.531461 6.861653 6.611898 11.479220 7.764550 32 H 6.785708 7.984609 7.082752 8.880347 7.163791 33 H 5.739852 7.647311 7.230531 11.274115 8.085507 34 H 2.440574 4.189887 3.175285 7.094579 3.780694 35 H 2.120352 4.267125 4.331996 9.797949 5.703131 36 H 3.489485 1.079294 2.205145 6.597053 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401501 40 H 3.784572 4.022159 2.686851 4.590147 2.148079 41 H 4.899744 7.145536 6.290538 9.775021 6.920297 42 H 7.639173 10.054606 9.629457 13.928005 10.619019 43 H 6.510932 8.775454 8.659523 13.611420 9.864671 44 H 3.387565 5.160663 5.010427 9.858812 6.122913 45 H 2.569594 3.956143 3.547221 8.105847 4.479182 46 H 2.769332 4.791461 4.198194 8.597395 5.102186 47 H 2.685131 4.464746 4.392199 9.447990 5.588154 48 H 3.436934 5.698752 5.407206 10.257776 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070825 9.025831 7.925222 6.718580 27 C 8.702352 9.609268 9.365976 8.151926 7.069588 28 C 10.082455 10.990681 10.724885 9.489882 8.430601 29 C 10.839061 11.846241 11.706683 10.527059 9.387249 30 C 10.316602 11.422688 11.445180 10.360497 9.133005 31 C 8.963086 10.091946 10.173918 9.140494 7.882357 32 H 7.931986 8.370507 8.093597 7.335612 6.839877 33 H 9.088240 10.046380 10.106979 9.216728 8.168236 34 H 5.105093 5.995788 5.839283 4.726785 3.539099 35 H 6.797044 8.065450 8.393844 7.543033 6.170830 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263754 9.056424 8.681522 7.414563 6.433123 42 H 11.915775 12.912215 12.744273 11.544220 10.425864 43 H 11.040887 12.199055 12.305118 11.267111 10.007129 44 H 7.076808 8.229014 8.539960 7.771962 6.543474 45 H 5.409918 6.503092 6.797958 6.086249 4.904931 46 H 6.455302 7.445009 7.325340 6.172310 4.940646 47 H 6.782600 7.941487 8.097281 7.135711 5.821655 48 H 7.837346 8.942427 8.944955 7.838029 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626326 5.613489 6.430413 7.190274 7.201251 33 H 3.165513 3.688685 4.093340 4.082880 3.605993 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762667 4.037393 4.989143 5.046244 4.094210 36 H 7.308995 8.318914 9.601051 10.029754 9.215693 37 H 8.331534 9.142539 10.508409 11.151099 10.504482 38 H 10.046116 10.630310 12.013473 12.839001 12.368963 39 H 8.149185 8.191934 9.477357 10.607104 10.581923 40 H 5.904988 6.139353 7.478310 8.484647 8.322842 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987981 4.920355 4.975474 4.040175 45 H 3.461001 4.488555 5.708033 6.129182 5.423434 46 H 3.319638 3.649064 4.727845 5.433579 5.217389 47 H 4.007875 4.724283 5.633888 5.957078 5.405070 48 H 2.671968 3.194762 3.927382 4.236567 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466846 0.000000 33 H 3.108910 4.161388 0.000000 34 H 4.434594 5.023613 4.981151 0.000000 35 H 2.827908 7.126652 4.780199 3.483849 0.000000 36 H 7.860919 8.795517 8.574478 5.230535 5.211482 37 H 9.129057 8.393104 9.261683 5.632878 6.806445 38 H 11.022797 9.123197 10.880918 7.017993 8.931541 39 H 9.437728 7.382140 9.493392 5.012825 8.081814 40 H 7.130763 6.479305 7.590628 2.756809 5.632945 41 H 3.363415 5.279297 4.251859 3.182750 4.521279 42 H 3.383811 7.968641 4.847228 6.933354 6.052420 43 H 2.132497 7.987038 4.103279 6.554115 4.562711 44 H 2.800014 5.158782 2.677965 3.644746 2.561299 45 H 4.098947 4.602354 3.784048 2.559304 3.028772 46 H 4.242226 7.415052 6.258976 2.653795 3.060115 47 H 4.428844 8.596126 6.840306 3.881970 2.514162 48 H 3.069508 7.887982 5.750317 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292301 4.950952 2.470217 0.000000 41 H 8.221485 8.815213 10.099828 7.351942 5.456925 42 H 11.091023 12.233354 13.910164 11.583258 9.503004 43 H 9.723191 11.144953 13.113459 11.541369 9.239345 44 H 6.056323 7.087369 9.032853 8.286837 6.107808 45 H 4.864610 5.513140 7.318924 6.656120 4.598745 46 H 5.799014 6.885488 8.468980 6.399578 4.061883 47 H 5.351710 6.963015 8.869605 7.555403 5.164419 48 H 6.691914 8.110870 9.929650 8.105681 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974581 4.513873 0.000000 45 H 4.571388 7.186942 6.069495 1.770132 0.000000 46 H 3.490847 6.387298 6.050752 4.763302 4.411553 47 H 4.893550 6.870190 5.983268 4.909139 4.829103 48 H 3.557949 5.131631 4.544970 4.417826 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724519 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522208005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2282 255. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000079 0.000000735 0.000000268 2 9 0.000000359 0.000001117 0.000000662 3 9 -0.000000328 0.000000393 -0.000000091 4 8 -0.000000129 -0.000000026 -0.000000103 5 7 0.000000863 -0.000000002 0.000000311 6 7 0.000000708 -0.000000653 0.000000167 7 7 0.000000929 -0.000000354 0.000000444 8 7 -0.000000251 0.000000054 -0.000000153 9 7 -0.000000472 -0.000002121 -0.000001124 10 6 0.000000996 -0.000000921 0.000000354 11 6 0.000000733 -0.000000193 0.000000541 12 6 0.000000501 0.000000174 0.000000352 13 6 0.000000003 0.000000290 0.000000129 14 6 -0.000000174 0.000000714 0.000000135 15 6 -0.000000614 0.000000823 -0.000000051 16 6 -0.000000048 0.000000396 0.000000085 17 6 -0.000000070 0.000000237 0.000000012 18 6 -0.000000156 -0.000000070 -0.000000074 19 6 -0.000000446 -0.000001747 -0.000000975 20 6 -0.000000230 -0.000000501 -0.000000370 21 6 -0.000000103 -0.000000712 -0.000000317 22 6 -0.000000161 -0.000001105 -0.000000546 23 6 -0.000000325 -0.000001356 -0.000000744 24 6 -0.000000483 -0.000001178 -0.000000731 25 6 -0.000000434 -0.000000719 -0.000000569 26 6 0.000000005 0.000000568 0.000000246 27 6 -0.000000165 0.000000388 0.000000055 28 6 -0.000000234 0.000000601 0.000000150 29 6 -0.000000018 0.000000949 0.000000341 30 6 0.000000138 0.000001132 0.000000547 31 6 0.000000192 0.000000929 0.000000480 32 1 0.000001032 -0.000001133 0.000000186 33 1 0.000000965 0.000000200 0.000000732 34 1 -0.000000152 -0.000000154 -0.000000158 35 1 -0.000000023 0.000000939 0.000000371 36 1 -0.000000049 0.000000267 0.000000067 37 1 0.000000065 -0.000000509 -0.000000159 38 1 -0.000000065 -0.000001237 -0.000000520 39 1 -0.000000645 -0.000001338 -0.000000944 40 1 -0.000000523 -0.000000605 -0.000000579 41 1 -0.000000290 0.000000085 -0.000000162 42 1 -0.000000061 0.000001102 0.000000396 43 1 0.000000277 0.000001421 0.000000732 44 1 0.000000637 0.000000462 0.000000578 45 1 0.000000501 0.000000041 0.000000361 46 1 -0.000000766 0.000000553 -0.000000265 47 1 -0.000000764 0.000001042 -0.000000070 48 1 -0.000000644 0.000001020 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000618 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 0.000000039 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= 1.68D-11 DEPred=-7.59D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00241 0.00300 0.00409 0.00673 Eigenvalues --- 0.00859 0.01016 0.01430 0.01528 0.01648 Eigenvalues --- 0.01822 0.01909 0.02040 0.02123 0.02125 Eigenvalues --- 0.02177 0.02189 0.02217 0.02223 0.02232 Eigenvalues --- 0.02237 0.02242 0.02261 0.02265 0.02271 Eigenvalues --- 0.02288 0.02295 0.02303 0.02343 0.02379 Eigenvalues --- 0.02501 0.02549 0.02563 0.03215 0.04392 Eigenvalues --- 0.04671 0.04954 0.05204 0.05446 0.05521 Eigenvalues --- 0.05612 0.06004 0.06745 0.06918 0.07255 Eigenvalues --- 0.07367 0.08435 0.08555 0.09536 0.12649 Eigenvalues --- 0.15191 0.15746 0.15866 0.15968 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16013 Eigenvalues --- 0.16021 0.16095 0.16251 0.17300 0.17405 Eigenvalues --- 0.18717 0.19441 0.21300 0.22026 0.22231 Eigenvalues --- 0.22761 0.23113 0.23288 0.23388 0.23705 Eigenvalues --- 0.24146 0.24554 0.24849 0.24983 0.24993 Eigenvalues --- 0.25125 0.25669 0.25827 0.26088 0.27285 Eigenvalues --- 0.27952 0.29545 0.29783 0.30236 0.30789 Eigenvalues --- 0.32110 0.33062 0.33982 0.34554 0.34667 Eigenvalues --- 0.34714 0.34881 0.34963 0.35103 0.35498 Eigenvalues --- 0.35537 0.35571 0.35597 0.35613 0.35662 Eigenvalues --- 0.35819 0.35931 0.36031 0.36266 0.36404 Eigenvalues --- 0.38618 0.40582 0.40769 0.42547 0.42766 Eigenvalues --- 0.43375 0.43633 0.46093 0.46213 0.47026 Eigenvalues --- 0.47088 0.47291 0.47545 0.47705 0.47829 Eigenvalues --- 0.48480 0.48685 0.49958 0.51258 0.52245 Eigenvalues --- 0.52833 0.53394 0.54001 0.56331 0.60101 Eigenvalues --- 0.64900 0.67102 1.30381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.15789071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76936 0.23064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 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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 0.000005 0.000004 NO Predicted change in Energy=-6.385340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926412 6.673668 2 9 0 -1.989189 10.819260 2.821691 3 9 0 2.367807 9.375961 -0.054687 4 8 0 1.084453 8.418375 4.470079 5 7 0 1.125834 11.197545 5.089231 6 7 0 2.143348 10.918522 5.935437 7 7 0 2.702038 12.623188 4.566727 8 7 0 -0.492370 7.381518 6.489987 9 7 0 3.769361 4.254721 11.990054 10 6 0 3.060314 11.796688 5.583456 11 6 0 1.480117 12.213153 4.284131 12 6 0 -0.101815 10.427953 5.115950 13 6 0 -0.055079 9.191354 4.179758 14 6 0 -1.351215 8.339297 4.373913 15 6 0 -1.369025 7.117979 3.443990 16 6 0 -1.478385 7.879587 5.803374 17 6 0 -2.193871 7.228634 8.034168 18 6 0 -0.874555 7.012707 7.765490 19 6 0 2.985419 4.722508 11.278579 20 6 0 0.121004 6.429784 8.682255 21 6 0 -0.114478 6.371313 10.060171 22 6 0 0.818215 5.810009 10.914138 23 6 0 2.013897 5.301835 10.397221 24 6 0 2.264419 5.361859 9.023741 25 6 0 1.322472 5.922340 8.177958 26 6 0 0.069881 9.649343 2.730045 27 6 0 1.179049 9.294859 1.966308 28 6 0 1.283538 9.734263 0.658466 29 6 0 0.320777 10.524764 0.057937 30 6 0 -0.791022 10.885650 0.808396 31 6 0 -0.892836 10.445733 2.114721 32 1 0 4.018899 11.848075 6.080615 33 1 0 0.824989 12.618471 3.526680 34 1 0 0.912614 7.973318 5.323013 35 1 0 -2.207698 8.974841 4.140722 36 1 0 -2.744138 7.002830 8.934775 37 1 0 -1.027572 6.782067 10.475289 38 1 0 0.628874 5.770790 11.980386 39 1 0 3.191692 4.967677 8.624575 40 1 0 1.511231 5.963511 7.112509 41 1 0 1.954035 8.677387 2.399039 42 1 0 0.441161 10.847263 -0.969011 43 1 0 -1.579466 11.502622 0.394527 44 1 0 -0.929756 11.081041 4.841459 45 1 0 -0.239961 10.104689 6.146942 46 1 0 -0.486928 6.499188 3.616889 47 1 0 -2.260035 6.514185 3.627454 48 1 0 -1.377314 7.427942 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482055 3.871460 5.596478 2.847604 0.000000 6 N 5.977191 5.175242 6.189626 3.085331 1.352499 7 N 7.665686 5.320425 5.658062 4.506260 2.188582 8 N 2.551362 5.245468 7.415603 2.764320 4.375244 9 N 9.342021 12.661475 13.163101 9.005263 10.139645 10 C 7.254647 5.837824 6.174799 4.068985 2.084573 11 C 6.630357 4.014692 5.259562 3.819878 1.343563 12 C 4.117905 2.996486 5.825908 2.421319 1.449174 13 C 4.045201 2.869706 4.882108 1.407236 2.499299 14 C 2.847115 2.994432 5.875228 2.438848 3.849290 15 C 3.697766 3.804121 5.594920 2.960311 5.057074 16 C 1.734566 4.218179 7.165836 2.938725 4.277943 17 C 1.718386 6.332804 9.531500 4.986543 5.953599 18 C 2.540037 6.338250 8.789371 4.083301 5.355071 19 C 8.187407 11.551453 12.266988 7.976765 9.148344 20 C 3.984808 7.620146 9.490113 4.756590 6.054011 21 C 4.699680 8.700251 10.839741 6.072645 7.038546 22 C 6.072287 9.922793 11.637542 6.957036 7.940385 23 C 6.758193 10.190944 11.223464 6.760747 7.982657 24 C 6.291555 9.292030 9.926810 5.609852 7.129654 25 C 4.977350 7.977251 8.988697 4.476071 6.116101 26 C 5.273592 2.369995 3.620765 2.360584 3.012926 27 C 6.427572 3.618454 2.346091 2.654439 3.657280 28 C 7.590286 4.070320 1.346332 4.037275 4.668805 29 C 7.835933 3.614001 2.350057 4.948441 5.139520 30 C 6.923999 2.343793 3.605867 4.797163 4.700762 31 C 5.610638 1.356952 4.059869 3.683418 3.672596 32 H 8.042947 6.912031 6.817579 4.792457 3.126637 33 H 6.810459 3.413762 5.071523 4.312555 2.133332 34 H 4.118743 4.772469 5.744968 0.977292 3.239715 35 H 2.847547 2.278041 6.220740 3.355054 4.117343 36 H 2.453638 7.246025 10.610097 6.049412 6.881898 37 H 4.423388 8.706388 11.363859 6.572724 7.289940 38 H 6.768910 10.780678 12.683223 7.976338 8.785480 39 H 7.115219 9.734270 9.769408 5.797206 7.455044 40 H 4.919305 7.364942 7.984187 3.631933 5.624705 41 H 6.569799 4.507247 2.584567 2.261077 3.778127 42 H 8.867535 4.502978 2.590885 5.991413 6.106863 43 H 7.360233 2.554600 4.506157 5.763608 5.426967 44 H 4.183819 2.295733 6.144385 3.359279 2.073744 45 H 3.538315 3.824619 6.766957 2.722058 2.044134 46 H 4.193655 4.642429 5.468620 2.623061 5.181056 47 H 3.433571 4.388199 6.569996 3.939741 5.961104 48 H 4.592873 3.472054 4.882123 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445776 6.432595 0.000000 9 N 9.149237 11.237268 7.628234 0.000000 10 C 1.317533 1.358382 5.739084 9.921114 0.000000 11 C 2.200626 1.319500 5.665792 11.311875 2.087753 12 C 2.439871 3.603095 3.364710 10.017390 3.477219 13 C 3.301302 4.419154 2.967134 9.999870 4.296953 14 C 4.615487 5.900658 2.476433 10.045379 5.733946 15 C 5.743535 6.938402 3.180578 10.374800 6.788717 16 C 4.729642 6.442591 1.300667 8.885578 5.999319 17 C 6.068888 8.068103 2.302819 7.749408 7.381027 18 C 5.264239 7.382520 1.381664 6.857067 6.567415 19 C 8.224891 10.370632 6.488141 1.157405 9.082073 20 C 5.637698 7.871312 2.467401 5.383580 6.858990 21 C 6.541277 8.786161 3.729548 4.825828 7.717187 22 C 7.255366 9.500412 4.874463 3.505107 8.323671 23 C 7.174360 9.384584 5.086545 2.591374 8.151714 24 C 6.358363 8.531318 4.254271 3.505655 7.340029 25 C 5.537560 7.735991 2.876126 4.827037 6.652781 26 C 4.023011 4.375547 4.426773 11.337366 4.657868 27 C 4.395469 4.489928 5.188274 11.514695 4.783521 28 C 5.476145 5.062859 6.534209 12.830026 5.627260 29 C 6.166183 5.513889 7.205030 13.913359 6.297159 30 C 5.907466 5.417155 6.681961 13.776639 6.201934 31 C 4.903041 4.865878 5.356560 12.553362 5.429972 32 H 2.098294 2.150995 6.361546 9.625111 1.081061 33 H 3.229553 2.145934 6.159732 12.257665 3.146797 34 H 3.250230 5.039375 1.919905 8.150975 4.393017 35 H 5.092200 6.131674 3.316636 10.936945 6.147866 36 H 6.943787 8.962650 3.345273 7.701461 8.240393 37 H 6.911964 9.107129 4.065516 5.629614 8.110935 38 H 8.082956 10.306101 5.830620 3.487293 9.118337 39 H 6.613852 8.678291 4.894426 3.488332 7.476700 40 H 5.131979 7.228439 2.532330 5.639996 6.226044 41 H 4.191019 4.563740 4.939638 10.716480 4.592864 42 H 7.111535 6.237778 8.277651 14.915626 7.120126 43 H 6.700911 6.082286 7.437735 14.683265 6.966995 44 H 3.266063 3.955203 4.073747 10.944531 4.121089 45 H 2.527294 4.182735 2.756274 9.189055 3.751292 46 H 5.641323 6.969582 3.005532 9.657304 6.671867 47 H 6.641894 7.926180 3.474335 10.554235 7.748348 48 H 6.090524 6.952423 4.187091 11.338872 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897816 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976855 2.526393 1.506938 2.481673 17 C 7.239226 4.809193 4.825264 3.916772 4.665014 18 C 6.686477 4.391025 4.274987 3.672852 4.350971 19 C 10.358475 8.947688 8.922358 8.919751 9.277945 20 C 7.391754 5.362232 5.284861 4.937153 5.489374 21 C 8.368540 6.395452 6.521917 6.142963 6.775341 22 C 9.240961 7.469327 7.586040 7.340181 7.892904 23 C 9.242354 7.658012 7.620096 7.538593 7.942919 24 C 8.367751 6.821671 6.596155 6.599912 6.886182 25 C 7.400072 5.630723 5.345063 5.240328 5.575318 26 C 3.313166 2.515603 1.525463 2.537329 2.997994 27 C 3.738902 3.583959 2.536365 3.621035 3.662653 28 C 4.396474 4.719064 3.806066 4.763654 4.651899 29 C 4.696322 5.076559 4.348408 5.118542 5.091852 30 C 4.359022 4.386287 3.844260 4.417085 4.634197 31 C 3.668926 3.103773 2.557281 3.122681 3.614921 32 H 3.131461 4.464035 5.221946 6.637957 7.639066 33 H 1.080374 2.860615 3.598078 4.874936 5.922495 34 H 4.401992 2.664052 1.930563 2.481865 3.077046 35 H 4.909909 2.738129 2.163833 1.091723 2.153310 36 H 8.162125 5.770335 5.884799 4.952559 5.661530 37 H 8.609044 6.547673 6.810588 6.305275 7.047595 38 H 10.072785 8.327278 8.545048 8.269003 8.869983 39 H 8.617764 7.278204 6.938109 7.076294 7.229274 40 H 6.859936 5.149700 4.633932 4.619293 4.804863 41 H 4.034824 3.830484 2.733434 3.865114 3.816596 42 H 5.526354 6.123512 5.431217 6.168415 6.054660 43 H 4.999492 5.062628 4.689744 5.088638 5.344960 44 H 2.720254 1.089659 2.184909 2.813074 4.225131 45 H 3.297629 1.089279 2.176735 2.737723 4.183440 46 H 6.079792 4.222640 2.784074 2.169349 1.091280 47 H 6.848226 4.710745 3.511995 2.171219 1.091845 48 H 5.884013 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761902 10.288416 6.767346 27 C 4.877297 7.243259 6.561709 10.530326 7.377809 28 C 6.126835 8.530622 7.910374 11.865955 8.755127 29 C 6.576016 8.989337 8.553931 12.910046 9.549221 30 C 5.870152 8.219095 7.962903 12.722836 9.093084 31 C 4.531461 6.861652 6.611898 11.479219 7.764549 32 H 6.785712 7.984617 7.082759 8.880350 7.163797 33 H 5.739852 7.647308 7.230530 11.274114 8.085506 34 H 2.440575 4.189888 3.175286 7.094579 3.780694 35 H 2.120352 4.267125 4.331996 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820225 2.742033 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401501 40 H 3.784572 4.022160 2.686851 4.590147 2.148079 41 H 4.899743 7.145536 6.290539 9.775022 6.920298 42 H 7.639172 10.054606 9.629457 13.928006 10.619019 43 H 6.510932 8.775453 8.659523 13.611419 9.864670 44 H 3.387563 5.160660 5.010424 9.858806 6.122908 45 H 2.569594 3.956144 3.547218 8.105840 4.479178 46 H 2.769332 4.791460 4.198195 8.597400 5.102189 47 H 2.685131 4.464745 4.392201 9.447995 5.588156 48 H 3.436934 5.698752 5.407207 10.257780 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070825 9.025830 7.925221 6.718578 27 C 8.702353 9.609269 9.365976 8.151925 7.069587 28 C 10.082456 10.990682 10.724886 9.489882 8.430601 29 C 10.839062 11.846242 11.706683 10.527058 9.387249 30 C 10.316602 11.422688 11.445179 10.360496 9.133003 31 C 8.963086 10.091946 10.173917 9.140492 7.882355 32 H 7.931998 8.370517 8.093602 7.335611 6.839876 33 H 9.088239 10.046380 10.106978 9.216727 8.168234 34 H 5.105095 5.995790 5.839283 4.726783 3.539097 35 H 6.797043 8.065450 8.393844 7.543033 6.170830 36 H 2.929239 4.246300 5.260326 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263756 9.056426 8.681524 7.414563 6.433122 42 H 11.915776 12.912216 12.744273 11.544220 10.425863 43 H 11.040887 12.199055 12.305117 11.267109 10.007127 44 H 7.076805 8.229010 8.539954 7.771954 6.543466 45 H 5.409916 6.503089 6.797952 6.086240 4.904922 46 H 6.455304 7.445012 7.325345 6.172315 4.940651 47 H 6.782601 7.941490 8.097286 7.135717 5.821661 48 H 7.837347 8.942429 8.944958 7.838033 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626321 5.613483 6.430404 7.190265 7.201243 33 H 3.165523 3.688701 4.093357 4.082893 3.605999 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046244 4.094210 36 H 7.308995 8.318914 9.601051 10.029754 9.215692 37 H 8.331535 9.142541 10.508411 11.151100 10.504483 38 H 10.046117 10.630312 12.013475 12.839002 12.368964 39 H 8.149183 8.191932 9.477356 10.607103 10.581921 40 H 5.904985 6.139350 7.478308 8.484645 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987982 4.920357 4.975476 4.040176 45 H 3.461001 4.488554 5.708032 6.129182 5.423435 46 H 3.319639 3.649065 4.727845 5.433579 5.217389 47 H 4.007876 4.724283 5.633888 5.957078 5.405071 48 H 2.671969 3.194762 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466840 0.000000 33 H 3.108913 4.161389 0.000000 34 H 4.434594 5.023615 4.981159 0.000000 35 H 2.827908 7.126652 4.780197 3.483850 0.000000 36 H 7.860918 8.795527 8.574473 5.230536 5.211482 37 H 9.129058 8.393120 9.261683 5.632881 6.806445 38 H 11.022797 9.123210 10.880917 7.017995 8.931541 39 H 9.437725 7.382132 9.493391 5.012821 8.081813 40 H 7.130761 6.479298 7.590626 2.756803 5.632945 41 H 3.363415 5.279292 4.251877 3.182750 4.521278 42 H 3.383811 7.968630 4.847240 6.933354 6.052420 43 H 2.132497 7.987029 4.103280 6.554116 4.562711 44 H 2.800014 5.158783 2.677960 3.644745 2.561298 45 H 4.098947 4.602356 3.784045 2.559303 3.028773 46 H 4.242227 7.415053 6.258985 2.653797 3.060115 47 H 4.428845 8.596127 6.840310 3.881971 2.514162 48 H 3.069508 7.887980 5.750324 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950951 2.470217 0.000000 41 H 8.221485 8.815216 10.099830 7.351941 5.456923 42 H 11.091022 12.233356 13.910166 11.583257 9.503003 43 H 9.723190 11.144954 13.113459 11.541366 9.239343 44 H 6.056321 7.087368 9.032850 8.286828 6.107799 45 H 4.864611 5.513142 7.318922 6.656109 4.598734 46 H 5.799014 6.885489 8.468982 6.399585 4.061890 47 H 5.351709 6.963015 8.869606 7.555411 5.164427 48 H 6.691914 8.110870 9.929652 8.105686 5.719901 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974582 4.513874 0.000000 45 H 4.571388 7.186942 6.069495 1.770132 0.000000 46 H 3.490847 6.387299 6.050753 4.763301 4.411553 47 H 4.893550 6.870190 5.983268 4.909137 4.829104 48 H 3.557948 5.131631 4.544970 4.417825 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724519 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521831893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2282 255. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 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 -0.000000043 0.000000727 0.000000275 2 9 0.000000349 0.000001102 0.000000643 3 9 -0.000000342 0.000000414 -0.000000078 4 8 -0.000000160 -0.000000038 -0.000000076 5 7 0.000000964 0.000000140 0.000000294 6 7 0.000000542 -0.000000558 0.000000262 7 7 0.000000950 -0.000000305 0.000000163 8 7 -0.000000219 0.000000059 -0.000000109 9 7 -0.000000472 -0.000002139 -0.000001127 10 6 0.000000944 -0.000001013 0.000000554 11 6 0.000000690 -0.000000424 0.000000500 12 6 0.000000523 0.000000228 0.000000423 13 6 0.000000050 0.000000320 0.000000138 14 6 -0.000000162 0.000000663 0.000000143 15 6 -0.000000618 0.000000839 -0.000000072 16 6 -0.000000091 0.000000423 0.000000081 17 6 -0.000000087 0.000000279 0.000000069 18 6 -0.000000171 -0.000000094 -0.000000140 19 6 -0.000000467 -0.000001719 -0.000000997 20 6 -0.000000234 -0.000000495 -0.000000342 21 6 -0.000000095 -0.000000658 -0.000000324 22 6 -0.000000125 -0.000001098 -0.000000546 23 6 -0.000000334 -0.000001359 -0.000000733 24 6 -0.000000504 -0.000001186 -0.000000730 25 6 -0.000000421 -0.000000771 -0.000000576 26 6 0.000000034 0.000000555 0.000000211 27 6 -0.000000171 0.000000405 0.000000055 28 6 -0.000000211 0.000000581 0.000000134 29 6 -0.000000027 0.000000950 0.000000338 30 6 0.000000134 0.000001121 0.000000548 31 6 0.000000181 0.000000913 0.000000483 32 1 0.000001043 -0.000001091 0.000000205 33 1 0.000001053 0.000000158 0.000000720 34 1 -0.000000187 -0.000000111 -0.000000191 35 1 -0.000000011 0.000000941 0.000000356 36 1 -0.000000045 0.000000248 0.000000076 37 1 0.000000073 -0.000000490 -0.000000156 38 1 -0.000000053 -0.000001218 -0.000000514 39 1 -0.000000659 -0.000001374 -0.000000948 40 1 -0.000000540 -0.000000635 -0.000000582 41 1 -0.000000290 0.000000110 -0.000000153 42 1 -0.000000058 0.000001101 0.000000396 43 1 0.000000268 0.000001415 0.000000728 44 1 0.000000649 0.000000442 0.000000596 45 1 0.000000502 0.000000037 0.000000346 46 1 -0.000000756 0.000000552 -0.000000263 47 1 -0.000000758 0.000001044 -0.000000069 48 1 -0.000000640 0.000001008 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000065 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 76 DE= -3.18D-12 DEPred=-6.39D-12 R= 4.99D-01 Trust test= 4.99D-01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00297 0.00371 0.00404 0.00662 Eigenvalues --- 0.00869 0.01022 0.01412 0.01530 0.01643 Eigenvalues --- 0.01821 0.01913 0.02053 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02216 0.02223 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02271 Eigenvalues --- 0.02286 0.02296 0.02305 0.02341 0.02389 Eigenvalues --- 0.02496 0.02549 0.02584 0.03216 0.04386 Eigenvalues --- 0.04668 0.04940 0.05183 0.05450 0.05524 Eigenvalues --- 0.05614 0.06003 0.06732 0.06823 0.07119 Eigenvalues --- 0.07358 0.08409 0.08557 0.09525 0.12701 Eigenvalues --- 0.15056 0.15752 0.15856 0.15970 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16021 0.16089 0.16251 0.17304 0.17335 Eigenvalues --- 0.18738 0.19401 0.21282 0.22023 0.22174 Eigenvalues --- 0.22790 0.23135 0.23270 0.23360 0.23690 Eigenvalues --- 0.24137 0.24582 0.24850 0.24984 0.24997 Eigenvalues --- 0.25131 0.25636 0.25817 0.26088 0.27039 Eigenvalues --- 0.27877 0.29532 0.29728 0.30187 0.30758 Eigenvalues --- 0.32054 0.33061 0.34005 0.34544 0.34664 Eigenvalues --- 0.34710 0.34852 0.34957 0.35108 0.35495 Eigenvalues --- 0.35536 0.35571 0.35596 0.35612 0.35657 Eigenvalues --- 0.35818 0.35922 0.36029 0.36272 0.36406 Eigenvalues --- 0.38509 0.40519 0.40784 0.42548 0.42755 Eigenvalues --- 0.43340 0.43626 0.46045 0.46144 0.47027 Eigenvalues --- 0.47121 0.47295 0.47533 0.47697 0.47844 Eigenvalues --- 0.48458 0.48675 0.49937 0.51287 0.52243 Eigenvalues --- 0.52811 0.53400 0.54004 0.56270 0.60125 Eigenvalues --- 0.64813 0.67088 1.30366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.98482401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19473321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 0.00000 0.00000 0.00001 0.00001 1.27113 D6 -0.83632 0.00000 0.00000 0.00001 0.00001 -0.83631 D7 -2.93515 -0.00000 0.00000 0.00001 0.00001 -2.93513 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03453 -0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55922 -0.00000 0.00000 -0.00003 -0.00003 -1.55925 D15 2.58162 -0.00000 0.00000 -0.00003 -0.00003 2.58159 D16 0.54200 -0.00000 0.00000 -0.00003 -0.00003 0.54197 D17 1.55270 -0.00000 0.00000 -0.00003 -0.00003 1.55267 D18 -0.58964 -0.00000 0.00000 -0.00004 -0.00004 -0.58968 D19 -2.62927 -0.00000 0.00000 -0.00004 -0.00004 -2.62930 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D26 -0.00744 0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01303 -0.00000 0.00000 -0.00000 -0.00000 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92708 -0.00000 0.00000 -0.00001 -0.00001 0.92707 D31 3.04216 0.00000 0.00000 -0.00001 -0.00001 3.04215 D32 -1.12243 -0.00000 0.00000 -0.00001 -0.00001 -1.12245 D33 3.05283 -0.00000 0.00000 -0.00001 -0.00001 3.05282 D34 -1.11527 -0.00000 0.00000 -0.00001 -0.00001 -1.11528 D35 1.00332 -0.00000 0.00000 -0.00001 -0.00001 1.00331 D36 -1.14006 -0.00000 0.00000 -0.00001 -0.00001 -1.14007 D37 0.97502 -0.00000 0.00000 -0.00001 -0.00001 0.97501 D38 3.09361 -0.00000 0.00000 -0.00001 -0.00001 3.09360 D39 -1.05514 -0.00000 0.00000 -0.00000 -0.00000 -1.05515 D40 1.07473 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D41 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 -0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 -0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 -0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 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D65 -1.74354 -0.00000 0.00000 -0.00002 -0.00002 -1.74357 D66 1.36670 -0.00000 0.00000 -0.00002 -0.00002 1.36667 D67 0.32602 -0.00000 0.00000 -0.00002 -0.00002 0.32600 D68 -2.84693 -0.00000 0.00000 -0.00002 -0.00002 -2.84695 D69 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D70 -3.14110 0.00000 0.00000 0.00001 0.00001 -3.14109 D71 3.10688 -0.00000 0.00000 -0.00000 -0.00000 3.10688 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84398 -0.00000 0.00000 -0.00001 -0.00001 2.84396 D74 -0.29930 -0.00000 0.00000 -0.00002 -0.00002 -0.29931 D75 -0.31125 -0.00000 0.00000 -0.00002 -0.00002 -0.31127 D76 2.82866 -0.00000 0.00000 -0.00002 -0.00002 2.82864 D77 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D78 -0.02951 -0.00000 0.00000 -0.00000 -0.00000 -0.02951 D79 -0.01027 -0.00000 0.00000 -0.00000 -0.00000 -0.01027 D80 3.11375 0.00000 0.00000 -0.00000 -0.00000 3.11375 D81 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D82 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D83 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D84 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D85 0.00657 -0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11766 -0.00000 0.00000 -0.00000 -0.00000 -3.11766 D88 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D92 -3.13220 -0.00000 0.00000 0.00000 0.00000 -3.13220 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D95 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D100 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.140370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926444 6.673684 2 9 0 -1.989206 10.819238 2.821670 3 9 0 2.367824 9.375971 -0.054674 4 8 0 1.084456 8.418403 4.470094 5 7 0 1.125816 11.197565 5.089232 6 7 0 2.143304 10.918568 5.935477 7 7 0 2.702039 12.623185 4.566724 8 7 0 -0.492367 7.381521 6.489989 9 7 0 3.769352 4.254661 11.990028 10 6 0 3.060283 11.796721 5.583494 11 6 0 1.480125 12.213143 4.284106 12 6 0 -0.101833 10.427974 5.115942 13 6 0 -0.055082 9.191367 4.179760 14 6 0 -1.351211 8.339299 4.373916 15 6 0 -1.369005 7.117975 3.444001 16 6 0 -1.478381 7.879597 5.803380 17 6 0 -2.193859 7.228664 8.034182 18 6 0 -0.874547 7.012720 7.765496 19 6 0 2.985414 4.722462 11.278559 20 6 0 0.121010 6.429785 8.682255 21 6 0 -0.114456 6.371337 10.060175 22 6 0 0.818235 5.810018 10.914136 23 6 0 2.013895 5.301806 10.397208 24 6 0 2.264401 5.361809 9.023724 25 6 0 1.322458 5.922305 8.177948 26 6 0 0.069879 9.649345 2.730044 27 6 0 1.179055 9.294869 1.966315 28 6 0 1.283546 9.734264 0.658471 29 6 0 0.320778 10.524748 0.057931 30 6 0 -0.791029 10.885626 0.808381 31 6 0 -0.892844 10.445719 2.114709 32 1 0 4.018853 11.848123 6.080679 33 1 0 0.825022 12.618435 3.526620 34 1 0 0.912614 7.973341 5.323025 35 1 0 -2.207699 8.974833 4.140717 36 1 0 -2.744123 7.002868 8.934793 37 1 0 -1.027534 6.782119 10.475300 38 1 0 0.628907 5.770815 11.980387 39 1 0 3.191659 4.967598 8.624550 40 1 0 1.511203 5.963459 7.112496 41 1 0 1.954047 8.677411 2.399056 42 1 0 0.441164 10.847241 -0.969019 43 1 0 -1.579479 11.502586 0.394503 44 1 0 -0.929774 11.081057 4.841438 45 1 0 -0.239989 10.104717 6.146935 46 1 0 -0.486902 6.499194 3.616908 47 1 0 -2.260009 6.514172 3.627466 48 1 0 -1.377293 7.427930 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647797 4.234230 4.799739 0.000000 5 N 5.482031 3.871476 5.596477 2.847593 0.000000 6 N 5.977149 5.175258 6.189663 3.085342 1.352499 7 N 7.665663 5.320452 5.658041 4.506230 2.188581 8 N 2.551362 5.245473 7.415600 2.764321 4.375251 9 N 9.342019 12.661495 13.163090 9.005267 10.139684 10 C 7.254609 5.837848 6.174825 4.068978 2.084573 11 C 6.630343 4.014716 5.259522 3.819843 1.343563 12 C 4.117887 2.996489 5.825906 2.421317 1.449174 13 C 4.045193 2.869705 4.882109 1.407236 2.499297 14 C 2.847117 2.994429 5.875229 2.438848 3.849288 15 C 3.697782 3.804116 5.594923 2.960312 5.057071 16 C 1.734565 4.218178 7.165837 2.938723 4.277938 17 C 1.718387 6.332802 9.531499 4.986537 5.953582 18 C 2.540037 6.338253 8.789367 4.083297 5.355069 19 C 8.187406 11.551471 12.266977 7.976767 9.148378 20 C 3.984808 7.620155 9.490106 4.756588 6.054021 21 C 4.699682 8.700256 10.839728 6.072633 7.038538 22 C 6.072288 9.922802 11.637527 6.957027 7.940389 23 C 6.758192 10.190959 11.223454 6.760748 7.982685 24 C 6.291553 9.292049 9.926807 5.609865 7.129702 25 C 4.977348 7.977266 8.988696 4.476084 6.116142 26 C 5.273588 2.369995 3.620764 2.360585 3.012931 27 C 6.427571 3.618454 2.346091 2.654440 3.657280 28 C 7.590286 4.070320 1.346331 4.037276 4.668808 29 C 7.835931 3.614001 2.350056 4.948442 5.139529 30 C 6.923996 2.343793 3.605867 4.797164 4.700775 31 C 5.610633 1.356952 4.059869 3.683418 3.672608 32 H 8.042902 6.912056 6.817624 4.792458 3.126637 33 H 6.810459 3.413787 5.071438 4.312508 2.133332 34 H 4.118733 4.772469 5.744967 0.977292 3.239711 35 H 2.847547 2.278037 6.220741 3.355054 4.117346 36 H 2.453639 7.246023 10.610096 6.049405 6.881878 37 H 4.423391 8.706388 11.363840 6.572703 7.289911 38 H 6.768913 10.780686 12.683204 7.976324 8.785474 39 H 7.115216 9.734293 9.769410 5.797229 7.455110 40 H 4.919300 7.364960 7.984194 3.631962 5.624765 41 H 6.569798 4.507246 2.584567 2.261077 3.778120 42 H 8.867535 4.502978 2.590885 5.991413 6.106872 43 H 7.360230 2.554600 4.506157 5.763608 5.426983 44 H 4.183809 2.295737 6.144378 3.359278 2.073746 45 H 3.538286 3.824616 6.766958 2.722060 2.044132 46 H 4.193671 4.642424 5.468621 2.623062 5.181050 47 H 3.433595 4.388193 6.569999 3.939741 5.961102 48 H 4.592887 3.472047 4.882126 3.366874 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445778 6.432590 0.000000 9 N 9.149277 11.237295 7.628233 0.000000 10 C 1.317533 1.358382 5.739080 9.921146 0.000000 11 C 2.200627 1.319500 5.665793 11.311907 2.087753 12 C 2.439869 3.603095 3.364728 10.017431 3.477218 13 C 3.301313 4.419144 2.967139 9.999882 4.296956 14 C 4.615489 5.900652 2.476431 10.045376 5.733944 15 C 5.743542 6.938390 3.180565 10.374770 6.788717 16 C 4.729629 6.442581 1.300667 8.885577 5.999306 17 C 6.068850 8.068082 2.302819 7.749406 7.380990 18 C 5.264223 7.382508 1.381664 6.857067 6.567395 19 C 8.224925 10.370654 6.488140 1.157405 9.082098 20 C 5.637697 7.871309 2.467400 5.383580 6.858983 21 C 6.541248 8.786140 3.729546 4.825828 7.717152 22 C 7.255352 9.500401 4.874462 3.505107 8.323649 23 C 7.174385 9.384598 5.086544 2.591374 8.151729 24 C 6.358420 8.531352 4.254271 3.505655 7.340075 25 C 5.537608 7.736018 2.876127 4.827037 6.652818 26 C 4.023036 4.375544 4.426774 11.337373 4.657887 27 C 4.395500 4.489910 5.188273 11.514693 4.783540 28 C 5.476181 5.062848 6.534207 12.830023 5.627288 29 C 6.166218 5.513897 7.205029 13.913361 6.297193 30 C 5.907496 5.417174 6.681962 13.776648 6.201967 31 C 4.903066 4.865894 5.356563 12.553375 5.429999 32 H 2.098295 2.150995 6.361538 9.625140 1.081061 33 H 3.229553 2.145934 6.159735 12.257695 3.146797 34 H 3.250239 5.039353 1.919903 8.150980 4.393012 35 H 5.092200 6.131679 3.316637 10.936949 6.147868 36 H 6.943741 8.962626 3.345273 7.701459 8.240349 37 H 6.911904 9.107087 4.065513 5.629615 8.110872 38 H 8.082926 10.306079 5.830618 3.487293 9.118299 39 H 6.613940 8.678347 4.894427 3.488331 7.476777 40 H 5.132059 7.228485 2.532332 5.639996 6.226109 41 H 4.191047 4.563706 4.939636 10.716473 4.592874 42 H 7.111571 6.237787 8.277650 14.915625 7.120163 43 H 6.700939 6.082316 7.437737 14.683277 6.967031 44 H 3.266058 3.955210 4.073771 10.944579 4.121088 45 H 2.527282 4.182736 2.756297 9.189108 3.751285 46 H 5.641331 6.969560 3.005516 9.657266 6.671864 47 H 6.641896 7.926170 3.474318 10.554195 7.748346 48 H 6.090538 6.952414 4.187081 11.338843 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391000 1.551715 0.000000 14 C 4.799083 2.544427 1.563223 0.000000 15 C 5.897801 3.918827 2.562556 1.535152 0.000000 16 C 5.462652 2.976857 2.526392 1.506938 2.481673 17 C 7.239217 4.809187 4.825260 3.916773 4.665019 18 C 6.686476 4.391034 4.274988 3.672850 4.350964 19 C 10.358502 8.947726 8.922369 8.919748 9.277917 20 C 7.391761 5.362253 5.284865 4.937151 5.489359 21 C 8.368534 6.395459 6.521914 6.142961 6.775331 22 C 9.240963 7.469344 7.586041 7.340179 7.892888 23 C 9.242375 7.658046 7.620105 7.538590 7.942894 24 C 8.367786 6.821719 6.596173 6.599910 6.886150 25 C 7.400102 5.630767 5.345080 5.240326 5.575289 26 C 3.313150 2.515603 1.525463 2.537329 2.997993 27 C 3.738866 3.583957 2.536365 3.621037 3.662654 28 C 4.396443 4.719063 3.806067 4.763655 4.651900 29 C 4.696309 5.076558 4.348408 5.118542 5.091851 30 C 4.359026 4.386288 3.844260 4.417084 4.634193 31 C 3.668931 3.103774 2.557281 3.122679 3.614918 32 H 3.131462 4.464034 5.221953 6.637957 7.639070 33 H 1.080374 2.860616 3.598051 4.874927 5.922470 34 H 4.401970 2.664058 1.930563 2.481861 3.077039 35 H 4.909915 2.738129 2.163833 1.091722 2.153310 36 H 8.162115 5.770326 5.884794 4.952560 5.661537 37 H 8.609022 6.547663 6.810577 6.305272 7.047593 38 H 10.072780 8.327287 8.545045 8.269000 8.869970 39 H 8.617814 7.278263 6.938134 7.076292 7.229236 40 H 6.859978 5.149758 4.633959 4.619290 4.804827 41 H 4.034776 3.830481 2.733433 3.865116 3.816599 42 H 5.526342 6.123511 5.431217 6.168415 6.054658 43 H 4.999508 5.062629 4.689744 5.088637 5.344956 44 H 2.720266 1.089659 2.184910 2.813081 4.225136 45 H 3.297633 1.089279 2.176735 2.737720 4.183439 46 H 6.079766 4.222640 2.784073 2.169349 1.091280 47 H 6.848215 4.710746 3.511995 2.171219 1.091845 48 H 5.883998 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605444 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771729 2.451988 2.418992 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753895 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288422 6.767348 27 C 4.877297 7.243256 6.561706 10.530324 7.377806 28 C 6.126836 8.530621 7.910371 11.865951 8.755123 29 C 6.576016 8.989336 8.553929 12.910047 9.549220 30 C 5.870151 8.219094 7.962903 12.722843 9.093087 31 C 4.531460 6.861650 6.611899 11.479230 7.764554 32 H 6.785696 7.984570 7.082732 8.880372 7.163781 33 H 5.739850 7.647312 7.230536 11.274140 8.085517 34 H 2.440571 4.189880 3.175280 7.094583 3.780692 35 H 2.120352 4.267126 4.331997 9.797952 5.703133 36 H 3.489485 1.079294 2.205145 6.597051 2.932778 37 H 4.820224 2.742038 2.723898 4.581611 2.158310 38 H 6.858793 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022155 2.686850 4.590148 2.148079 41 H 4.899744 7.145533 6.290534 9.775015 6.920292 42 H 7.639172 10.054605 9.629455 13.928004 10.619017 43 H 6.510931 8.775453 8.659524 13.611429 9.864675 44 H 3.387573 5.160665 5.010442 9.858852 6.122937 45 H 2.569592 3.956133 3.547231 8.105890 4.479206 46 H 2.769332 4.791465 4.198185 8.597363 5.102168 47 H 2.685131 4.464753 4.392191 9.447958 5.588136 48 H 3.436934 5.698756 5.407201 10.257753 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031820 9.070823 9.025835 7.925232 6.718589 27 C 8.702343 9.609260 9.365974 8.151930 7.069592 28 C 10.082446 10.990673 10.724882 9.489884 8.430604 29 C 10.839056 11.846237 11.706683 10.527063 9.387253 30 C 10.316601 11.422689 11.445185 10.360506 9.133012 31 C 8.963086 10.091949 10.173926 9.140505 7.882367 32 H 7.931949 8.370483 8.093612 7.335658 6.839913 33 H 9.088245 10.046391 10.107001 9.216756 8.168259 34 H 5.105084 5.995782 5.839286 4.726796 3.539111 35 H 6.797046 8.065453 8.393847 7.543035 6.170832 36 H 2.929243 4.246302 5.260324 5.271271 4.275220 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263741 9.056412 8.681516 7.414564 6.433126 42 H 11.915769 12.912211 12.744272 11.544223 10.425866 43 H 11.040889 12.199059 12.305126 11.267121 10.007137 44 H 7.076823 8.229037 8.539995 7.772006 6.543514 45 H 5.409929 6.503113 6.797997 6.086301 4.904979 46 H 6.455289 7.444990 7.325312 6.172275 4.940614 47 H 6.782590 7.941471 8.097252 7.135673 5.821620 48 H 7.837337 8.942414 8.944934 7.838003 6.554862 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626346 5.613515 6.430447 7.190311 7.201284 33 H 3.165481 3.688629 4.093284 4.082841 3.605977 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094209 36 H 7.308992 8.318911 9.601050 10.029753 9.215691 37 H 8.331524 9.142525 10.508396 11.151089 10.504477 38 H 10.046112 10.630299 12.013462 12.838995 12.368962 39 H 8.149200 8.191943 9.477363 10.607112 10.581935 40 H 5.905003 6.139364 7.478318 8.484654 8.322852 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739907 3.987977 4.920350 4.975470 4.040172 45 H 3.461001 4.488555 5.708033 6.129181 5.423433 46 H 3.319636 3.649064 4.727844 5.433576 5.217385 47 H 4.007875 4.724285 5.633890 5.957078 5.405068 48 H 2.671968 3.194764 3.927384 4.236566 3.850386 31 32 33 34 35 31 C 0.000000 32 H 6.466872 0.000000 33 H 3.108899 4.161389 0.000000 34 H 4.434594 5.023614 4.981128 0.000000 35 H 2.827907 7.126654 4.780204 3.483847 0.000000 36 H 7.860916 8.795471 8.574481 5.230527 5.211484 37 H 9.129052 8.393039 9.261679 5.632861 6.806447 38 H 11.022797 9.123156 10.880925 7.017983 8.931545 39 H 9.437744 7.382219 9.493428 5.012844 8.081816 40 H 7.130777 6.479369 7.590656 2.756836 5.632945 41 H 3.363415 5.279317 4.251797 3.182749 4.521280 42 H 3.383811 7.968681 4.847190 6.933353 6.052420 43 H 2.132497 7.987072 4.103280 6.554115 4.562709 44 H 2.800013 5.158780 2.677981 3.644752 2.561305 45 H 4.098946 4.602346 3.784056 2.559313 3.028768 46 H 4.242222 7.415055 6.258946 2.653788 3.060115 47 H 4.428842 8.596127 6.840294 3.881963 2.514163 48 H 3.069504 7.887994 5.750294 3.754779 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708601 2.455976 0.000000 39 H 6.282681 4.951702 4.298197 0.000000 40 H 4.744359 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815195 10.099812 7.351950 5.456937 42 H 11.091022 12.233345 13.910157 11.583264 9.503010 43 H 9.723189 11.144950 13.113462 11.541382 9.239354 44 H 6.056323 7.087371 9.032871 8.286889 6.107854 45 H 4.864597 5.513132 7.318937 6.656183 4.598804 46 H 5.799021 6.885483 8.468964 6.399537 4.061843 47 H 5.351720 6.963018 8.869594 7.555356 5.164374 48 H 6.691921 8.110868 9.929640 8.105650 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478746 5.974576 4.513871 0.000000 45 H 4.571389 7.186941 6.069494 1.770132 0.000000 46 H 3.490849 6.387296 6.050747 4.763305 4.411553 47 H 4.893554 6.870190 5.983264 4.909144 4.829101 48 H 3.557953 5.131630 4.544965 4.417828 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521084681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000018 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3495 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 0.000000763 0.000000313 2 9 0.000000424 0.000001116 0.000000632 3 9 -0.000000202 0.000000342 -0.000000178 4 8 -0.000000003 -0.000000118 -0.000000122 5 7 0.000000448 -0.000000381 0.000000441 6 7 0.000000905 -0.000000415 0.000000357 7 7 0.000001280 -0.000000402 0.000000967 8 7 -0.000000422 0.000000182 -0.000000231 9 7 -0.000000482 -0.000002077 -0.000001142 10 6 0.000000947 -0.000000852 -0.000000236 11 6 0.000000988 -0.000000094 0.000000590 12 6 0.000000455 -0.000000078 0.000000276 13 6 -0.000000163 0.000000457 0.000000063 14 6 -0.000000196 0.000000716 0.000000187 15 6 -0.000000614 0.000000856 -0.000000015 16 6 0.000000275 0.000000281 0.000000084 17 6 -0.000000064 0.000000195 -0.000000107 18 6 -0.000000154 -0.000000079 0.000000067 19 6 -0.000000402 -0.000001805 -0.000000919 20 6 -0.000000230 -0.000000493 -0.000000398 21 6 -0.000000084 -0.000000746 -0.000000364 22 6 -0.000000133 -0.000001113 -0.000000558 23 6 -0.000000391 -0.000001311 -0.000000755 24 6 -0.000000485 -0.000001165 -0.000000733 25 6 -0.000000445 -0.000000701 -0.000000540 26 6 -0.000000039 0.000000579 0.000000298 27 6 -0.000000057 0.000000358 -0.000000018 28 6 -0.000000428 0.000000650 0.000000343 29 6 0.000000018 0.000000961 0.000000270 30 6 0.000000201 0.000001134 0.000000502 31 6 0.000000102 0.000000978 0.000000572 32 1 0.000000912 -0.000001146 0.000000128 33 1 0.000000776 0.000000292 0.000000579 34 1 -0.000000144 -0.000000228 -0.000000115 35 1 -0.000000035 0.000000958 0.000000383 36 1 -0.000000042 0.000000287 0.000000062 37 1 0.000000057 -0.000000520 -0.000000138 38 1 -0.000000064 -0.000001231 -0.000000527 39 1 -0.000000646 -0.000001327 -0.000000939 40 1 -0.000000516 -0.000000603 -0.000000575 41 1 -0.000000294 0.000000064 -0.000000193 42 1 -0.000000080 0.000001102 0.000000412 43 1 0.000000278 0.000001428 0.000000735 44 1 0.000000611 0.000000500 0.000000500 45 1 0.000000499 0.000000103 0.000000388 46 1 -0.000000770 0.000000540 -0.000000267 47 1 -0.000000771 0.000001030 -0.000000075 48 1 -0.000000651 0.000001012 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000079 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 77 DE= 1.82D-12 DEPred=-3.14D-11 R=-5.79D-02 Trust test=-5.79D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00252 0.00301 0.00406 0.00690 Eigenvalues --- 0.00862 0.01021 0.01418 0.01532 0.01651 Eigenvalues --- 0.01822 0.01910 0.02043 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02232 Eigenvalues --- 0.02237 0.02244 0.02261 0.02265 0.02272 Eigenvalues --- 0.02289 0.02295 0.02304 0.02345 0.02382 Eigenvalues --- 0.02501 0.02552 0.02570 0.03219 0.04385 Eigenvalues --- 0.04677 0.04959 0.05210 0.05444 0.05524 Eigenvalues --- 0.05613 0.06002 0.06744 0.06930 0.07262 Eigenvalues --- 0.07387 0.08433 0.08554 0.09539 0.12675 Eigenvalues --- 0.15261 0.15745 0.15859 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16013 Eigenvalues --- 0.16021 0.16087 0.16261 0.17309 0.17464 Eigenvalues --- 0.18724 0.19451 0.21322 0.22023 0.22231 Eigenvalues --- 0.22719 0.23104 0.23295 0.23354 0.23727 Eigenvalues --- 0.24140 0.24563 0.24848 0.24983 0.24995 Eigenvalues --- 0.25128 0.25669 0.25824 0.26101 0.27322 Eigenvalues --- 0.27892 0.29535 0.29812 0.30219 0.30762 Eigenvalues --- 0.32138 0.33064 0.34000 0.34549 0.34667 Eigenvalues --- 0.34713 0.34846 0.34964 0.35103 0.35497 Eigenvalues --- 0.35536 0.35571 0.35598 0.35616 0.35650 Eigenvalues --- 0.35817 0.35951 0.36032 0.36282 0.36429 Eigenvalues --- 0.38573 0.40539 0.40781 0.42548 0.42763 Eigenvalues --- 0.43372 0.43674 0.46089 0.46213 0.47003 Eigenvalues --- 0.47064 0.47298 0.47526 0.47661 0.47827 Eigenvalues --- 0.48502 0.48676 0.49970 0.51216 0.52247 Eigenvalues --- 0.52827 0.53318 0.53999 0.56346 0.60092 Eigenvalues --- 0.65041 0.67080 1.30280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.23718675D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48869 0.51131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 -0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 -0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.916620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926436 6.673679 2 9 0 -1.989198 10.819247 2.821678 3 9 0 2.367819 9.375966 -0.054679 4 8 0 1.084455 8.418390 4.470088 5 7 0 1.125822 11.197558 5.089230 6 7 0 2.143326 10.918549 5.935453 7 7 0 2.702032 12.623194 4.566723 8 7 0 -0.492368 7.381520 6.489989 9 7 0 3.769353 4.254679 11.990038 10 6 0 3.060296 11.796710 5.583470 11 6 0 1.480115 12.213153 4.284117 12 6 0 -0.101825 10.427964 5.115945 13 6 0 -0.055080 9.191361 4.179760 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369013 7.117976 3.443998 16 6 0 -1.478381 7.879594 5.803378 17 6 0 -2.193863 7.228657 8.034178 18 6 0 -0.874550 7.012716 7.765495 19 6 0 2.985414 4.722476 11.278567 20 6 0 0.121008 6.429785 8.682256 21 6 0 -0.114467 6.371323 10.060174 22 6 0 0.818225 5.810009 10.914137 23 6 0 2.013895 5.301814 10.397214 24 6 0 2.264409 5.361830 9.023732 25 6 0 1.322464 5.922321 8.177954 26 6 0 0.069881 9.649344 2.730044 27 6 0 1.179054 9.294864 1.966312 28 6 0 1.283544 9.734263 0.658469 29 6 0 0.320779 10.524754 0.057934 30 6 0 -0.791025 10.885635 0.808387 31 6 0 -0.892840 10.445724 2.114714 32 1 0 4.018874 11.848107 6.080640 33 1 0 0.824997 12.618458 3.526651 34 1 0 0.912615 7.973330 5.323020 35 1 0 -2.207698 8.974836 4.140719 36 1 0 -2.744128 7.002860 8.934789 37 1 0 -1.027552 6.782092 10.475297 38 1 0 0.628890 5.770796 11.980387 39 1 0 3.191673 4.967632 8.624561 40 1 0 1.511217 5.963485 7.112503 41 1 0 1.954044 8.677401 2.399050 42 1 0 0.441164 10.847249 -0.969016 43 1 0 -1.579472 11.502599 0.394512 44 1 0 -0.929767 11.081049 4.841447 45 1 0 -0.239976 10.104705 6.146938 46 1 0 -0.486913 6.499191 3.616902 47 1 0 -2.260020 6.514177 3.627463 48 1 0 -1.377301 7.427934 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647799 4.234231 4.799738 0.000000 5 N 5.482038 3.871467 5.596476 2.847600 0.000000 6 N 5.977167 5.175249 6.189640 3.085336 1.352499 7 N 7.665669 5.320437 5.658051 4.506248 2.188582 8 N 2.551362 5.245471 7.415602 2.764321 4.375250 9 N 9.342020 12.661488 13.163096 9.005266 10.139674 10 C 7.254624 5.837834 6.174807 4.068982 2.084573 11 C 6.630344 4.014702 5.259543 3.819864 1.343563 12 C 4.117891 2.996488 5.825907 2.421318 1.449174 13 C 4.045195 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875229 2.438848 3.849289 15 C 3.697776 3.804118 5.594924 2.960311 5.057073 16 C 1.734565 4.218178 7.165837 2.938724 4.277940 17 C 1.718387 6.332802 9.531500 4.986539 5.953588 18 C 2.540037 6.338252 8.789370 4.083299 5.355071 19 C 8.187407 11.551465 12.266983 7.976768 9.148370 20 C 3.984808 7.620152 9.490109 4.756590 6.054020 21 C 4.699681 8.700256 10.839735 6.072640 7.038547 22 C 6.072288 9.922801 11.637535 6.957033 7.940394 23 C 6.758193 10.190954 11.223459 6.760749 7.982679 24 C 6.291554 9.292041 9.926808 5.609859 7.129685 25 C 4.977349 7.977259 8.988696 4.476078 6.116127 26 C 5.273589 2.369995 3.620765 2.360584 3.012928 27 C 6.427571 3.618454 2.346091 2.654439 3.657279 28 C 7.590285 4.070320 1.346332 4.037275 4.668806 29 C 7.835932 3.614001 2.350057 4.948442 5.139524 30 C 6.923996 2.343793 3.605867 4.797163 4.700767 31 C 5.610634 1.356952 4.059869 3.683418 3.672601 32 H 8.042921 6.912041 6.817595 4.792458 3.126637 33 H 6.810452 3.413772 5.071487 4.312536 2.133332 34 H 4.118737 4.772469 5.744967 0.977292 3.239716 35 H 2.847546 2.278039 6.220741 3.355054 4.117344 36 H 2.453638 7.246022 10.610097 6.049407 6.881884 37 H 4.423390 8.706391 11.363850 6.572714 7.289930 38 H 6.768912 10.780685 12.683214 7.976333 8.785484 39 H 7.115218 9.734283 9.769408 5.797218 7.455084 40 H 4.919302 7.364951 7.984190 3.631947 5.624739 41 H 6.569799 4.507247 2.584567 2.261077 3.778123 42 H 8.867535 4.502978 2.590885 5.991413 6.106866 43 H 7.360230 2.554600 4.506157 5.763608 5.426974 44 H 4.183807 2.295735 6.144381 3.359278 2.073745 45 H 3.538295 3.824618 6.766957 2.722059 2.044133 46 H 4.193666 4.642427 5.468623 2.623061 5.181054 47 H 3.433587 4.388196 6.570000 3.939741 5.961103 48 H 4.592883 3.472051 4.882127 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445781 6.432596 0.000000 9 N 9.149270 11.237297 7.628233 0.000000 10 C 1.317533 1.358382 5.739086 9.921145 0.000000 11 C 2.200626 1.319500 5.665795 11.311902 2.087753 12 C 2.439870 3.603095 3.364721 10.017417 3.477219 13 C 3.301307 4.419150 2.967137 9.999878 4.296954 14 C 4.615488 5.900655 2.476432 10.045378 5.733945 15 C 5.743538 6.938397 3.180569 10.374781 6.788717 16 C 4.729636 6.442586 1.300667 8.885577 5.999313 17 C 6.068868 8.068090 2.302819 7.749407 7.381007 18 C 5.264234 7.382516 1.381664 6.857067 6.567408 19 C 8.224920 10.370656 6.488140 1.157405 9.082100 20 C 5.637704 7.871316 2.467401 5.383580 6.858993 21 C 6.541269 8.786157 3.729548 4.825828 7.717177 22 C 7.255368 9.500415 4.874463 3.505107 8.323671 23 C 7.174383 9.384602 5.086544 2.591374 8.151734 24 C 6.358400 8.531345 4.254271 3.505655 7.340063 25 C 5.537591 7.736013 2.876126 4.827037 6.652808 26 C 4.023021 4.375545 4.426774 11.337371 4.657875 27 C 4.395481 4.489919 5.188274 11.514695 4.783527 28 C 5.476159 5.062853 6.534208 12.830025 5.627270 29 C 6.166197 5.513892 7.205030 13.913361 6.297172 30 C 5.907479 5.417163 6.681962 13.776645 6.201947 31 C 4.903052 4.865884 5.356562 12.553371 5.429983 32 H 2.098294 2.150995 6.361546 9.625144 1.081061 33 H 3.229553 2.145934 6.159736 12.257690 3.146797 34 H 3.250237 5.039369 1.919904 8.150979 4.393018 35 H 5.092199 6.131676 3.316637 10.936948 6.147866 36 H 6.943762 8.962634 3.345273 7.701460 8.240368 37 H 6.911940 9.107113 4.065515 5.629614 8.110910 38 H 8.082951 10.306100 5.830619 3.487293 9.118329 39 H 6.613905 8.678331 4.894426 3.488331 7.476751 40 H 5.132024 7.228469 2.532330 5.639996 6.226083 41 H 4.191029 4.563725 4.939637 10.716477 4.592866 42 H 7.111549 6.237781 8.277651 14.915626 7.120140 43 H 6.700923 6.082299 7.437737 14.683273 6.967010 44 H 3.266061 3.955206 4.073760 10.944561 4.121089 45 H 2.527290 4.182736 2.756288 9.189088 3.751289 46 H 5.641326 6.969573 3.005522 9.657279 6.671866 47 H 6.641895 7.926176 3.474324 10.554209 7.748347 48 H 6.090530 6.952419 4.187084 11.338853 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391009 1.551714 0.000000 14 C 4.799086 2.544426 1.563223 0.000000 15 C 5.897810 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976855 2.526392 1.506938 2.481673 17 C 7.239218 4.809187 4.825261 3.916772 4.665017 18 C 6.686477 4.391029 4.274988 3.672851 4.350967 19 C 10.358499 8.947712 8.922366 8.919750 9.277927 20 C 7.391762 5.362245 5.284864 4.937152 5.489364 21 C 8.368542 6.395459 6.521917 6.142963 6.775335 22 C 9.240969 7.469340 7.586043 7.340181 7.892893 23 C 9.242374 7.658034 7.620103 7.538592 7.942904 24 C 8.367777 6.821699 6.596166 6.599910 6.886163 25 C 7.400093 5.630747 5.345073 5.240326 5.575301 26 C 3.313159 2.515603 1.525463 2.537329 2.997994 27 C 3.738886 3.583958 2.536365 3.621037 3.662655 28 C 4.396460 4.719063 3.806066 4.763655 4.651901 29 C 4.696316 5.076558 4.348408 5.118542 5.091853 30 C 4.359023 4.386287 3.844260 4.417085 4.634196 31 C 3.668928 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464034 5.221948 6.637957 7.639067 33 H 1.080374 2.860615 3.598067 4.874932 5.922484 34 H 4.401985 2.664057 1.930563 2.481862 3.077041 35 H 4.909911 2.738129 2.163833 1.091722 2.153310 36 H 8.162115 5.770327 5.884795 4.952559 5.661535 37 H 8.609037 6.547671 6.810585 6.305275 7.047594 38 H 10.072790 8.327288 8.545049 8.269002 8.869974 39 H 8.617798 7.278238 6.938122 7.076292 7.229251 40 H 6.859962 5.149731 4.633945 4.619290 4.804841 41 H 4.034803 3.830482 2.733434 3.865116 3.816599 42 H 5.526348 6.123511 5.431217 6.168416 6.054660 43 H 4.999499 5.062629 4.689744 5.088638 5.344958 44 H 2.720259 1.089659 2.184909 2.813076 4.225133 45 H 3.297631 1.089279 2.176735 2.737721 4.183439 46 H 6.079781 4.222640 2.784074 2.169349 1.091280 47 H 6.848221 4.710745 3.511995 2.171219 1.091845 48 H 5.884006 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027138 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161040 3.753896 2.487158 3.717370 1.398334 26 C 3.869692 6.254446 5.761902 10.288421 6.767348 27 C 4.877297 7.243257 6.561708 10.530326 7.377808 28 C 6.126836 8.530621 7.910373 11.865953 8.755125 29 C 6.576016 8.989336 8.553930 12.910048 9.549221 30 C 5.870152 8.219094 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611899 11.479226 7.764552 32 H 6.785705 7.984593 7.082749 8.880378 7.163797 33 H 5.739850 7.647306 7.230533 11.274136 8.085515 34 H 2.440572 4.189883 3.175283 7.094582 3.780694 35 H 2.120352 4.267125 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742035 2.723898 4.581611 2.158310 38 H 6.858794 5.066147 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022158 2.686851 4.590147 2.148079 41 H 4.899744 7.145534 6.290537 9.775019 6.920295 42 H 7.639173 10.054605 9.629456 13.928006 10.619018 43 H 6.510931 8.775452 8.659524 13.611426 9.864673 44 H 3.387566 5.160659 5.010433 9.858834 6.122924 45 H 2.569592 3.956135 3.547225 8.105871 4.479195 46 H 2.769332 4.791464 4.198189 8.597377 5.102176 47 H 2.685131 4.464751 4.392195 9.447972 5.588144 48 H 3.436934 5.698755 5.407203 10.257763 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025834 7.925227 6.718584 27 C 8.702349 9.609265 9.365976 8.151928 7.069590 28 C 10.082452 10.990678 10.724885 9.489883 8.430602 29 C 10.839060 11.846241 11.706684 10.527061 9.387251 30 C 10.316603 11.422690 11.445184 10.360501 9.133008 31 C 8.963088 10.091950 10.173924 9.140499 7.882361 32 H 7.931983 8.370512 8.093621 7.335647 6.839904 33 H 9.088246 10.046392 10.106997 9.216749 8.168252 34 H 5.105091 5.995787 5.839286 4.726791 3.539104 35 H 6.797046 8.065452 8.393846 7.543034 6.170830 36 H 2.929240 4.246301 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263749 9.056420 8.681520 7.414564 6.433124 42 H 11.915774 12.912215 12.744274 11.544222 10.425865 43 H 11.040890 12.199059 12.305123 11.267116 10.007132 44 H 7.076817 8.229028 8.539979 7.771984 6.543492 45 H 5.409926 6.503106 6.797980 6.086275 4.904954 46 H 6.455294 7.444998 7.325324 6.172290 4.940629 47 H 6.782593 7.941477 8.097265 7.135690 5.821636 48 H 7.837341 8.942419 8.944943 7.838014 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626331 5.613494 6.430420 7.190283 7.201259 33 H 3.165506 3.688671 4.093326 4.082871 3.605990 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094210 36 H 7.308993 8.318912 9.601050 10.029753 9.215691 37 H 8.331532 9.142535 10.508405 11.151097 10.504482 38 H 10.046116 10.630307 12.013470 12.839000 12.368966 39 H 8.149192 8.191938 9.477359 10.607108 10.581929 40 H 5.904993 6.139357 7.478312 8.484649 8.322845 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987979 4.920353 4.975473 4.040174 45 H 3.461001 4.488554 5.708032 6.129182 5.423434 46 H 3.319639 3.649066 4.727847 5.433579 5.217388 47 H 4.007876 4.724286 5.633891 5.957079 5.405070 48 H 2.671969 3.194764 3.927384 4.236569 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466853 0.000000 33 H 3.108907 4.161388 0.000000 34 H 4.434594 5.023617 4.981148 0.000000 35 H 2.827908 7.126653 4.780199 3.483848 0.000000 36 H 7.860916 8.795498 8.574471 5.230531 5.211482 37 H 9.129057 8.393088 9.261684 5.632872 6.806448 38 H 11.022800 9.123196 10.880928 7.017990 8.931544 39 H 9.437735 7.382190 9.493418 5.012834 8.081814 40 H 7.130768 6.479341 7.590646 2.756819 5.632944 41 H 3.363415 5.279300 4.251843 3.182749 4.521280 42 H 3.383811 7.968650 4.847219 6.933353 6.052421 43 H 2.132497 7.987047 4.103280 6.554115 4.562710 44 H 2.800013 5.158782 2.677968 3.644749 2.561300 45 H 4.098947 4.602352 3.784049 2.559310 3.028770 46 H 4.242225 7.415054 6.258969 2.653790 3.060115 47 H 4.428844 8.596127 6.840303 3.881965 2.514162 48 H 3.069507 7.887986 5.750312 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815207 10.099822 7.351945 5.456929 42 H 11.091021 12.233353 13.910163 11.583260 9.503005 43 H 9.723189 11.144955 13.113463 11.541374 9.239348 44 H 6.056317 7.087373 9.032865 8.286862 6.107827 45 H 4.864600 5.513140 7.318935 6.656151 4.598771 46 H 5.799019 6.885485 8.468970 6.399556 4.061863 47 H 5.351717 6.963015 8.869597 7.555378 5.164396 48 H 6.691919 8.110869 9.929644 8.105663 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974579 4.513873 0.000000 45 H 4.571388 7.186942 6.069495 1.770132 0.000000 46 H 3.490850 6.387298 6.050750 4.763303 4.411553 47 H 4.893554 6.870191 5.983266 4.909139 4.829102 48 H 3.557953 5.131632 4.544968 4.417826 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520547179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3461. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3630 724. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000053 0.000000728 0.000000262 2 9 0.000000317 0.000001131 0.000000682 3 9 -0.000000347 0.000000401 -0.000000078 4 8 -0.000000140 -0.000000048 -0.000000094 5 7 0.000000579 -0.000000292 0.000000391 6 7 0.000000792 -0.000000548 0.000000376 7 7 0.000001125 -0.000000654 0.000000542 8 7 -0.000000246 0.000000057 -0.000000134 9 7 -0.000000565 -0.000002061 -0.000001211 10 6 0.000000928 -0.000000640 0.000000144 11 6 0.000000957 0.000000035 0.000000465 12 6 0.000000421 0.000000157 0.000000367 13 6 0.000000065 0.000000306 0.000000156 14 6 -0.000000163 0.000000678 0.000000147 15 6 -0.000000624 0.000000813 -0.000000069 16 6 -0.000000084 0.000000425 0.000000068 17 6 -0.000000016 0.000000235 0.000000027 18 6 -0.000000196 -0.000000087 -0.000000024 19 6 -0.000000124 -0.000001939 -0.000000685 20 6 -0.000000215 -0.000000506 -0.000000402 21 6 -0.000000082 -0.000000684 -0.000000359 22 6 -0.000000322 -0.000001009 -0.000000470 23 6 -0.000000469 -0.000001276 -0.000000829 24 6 -0.000000485 -0.000001166 -0.000000960 25 6 -0.000000494 -0.000000725 -0.000000557 26 6 0.000000006 0.000000573 0.000000226 27 6 -0.000000186 0.000000390 0.000000078 28 6 -0.000000215 0.000000603 0.000000095 29 6 -0.000000025 0.000000952 0.000000360 30 6 0.000000137 0.000001129 0.000000558 31 6 0.000000250 0.000000897 0.000000416 32 1 0.000000952 -0.000001144 0.000000189 33 1 0.000000908 0.000000183 0.000000632 34 1 -0.000000155 -0.000000132 -0.000000175 35 1 -0.000000019 0.000000940 0.000000371 36 1 -0.000000050 0.000000261 0.000000069 37 1 0.000000080 -0.000000487 -0.000000147 38 1 -0.000000032 -0.000001219 -0.000000501 39 1 -0.000000624 -0.000001388 -0.000000934 40 1 -0.000000527 -0.000000642 -0.000000561 41 1 -0.000000287 0.000000091 -0.000000152 42 1 -0.000000059 0.000001099 0.000000397 43 1 0.000000272 0.000001417 0.000000729 44 1 0.000000660 0.000000465 0.000000592 45 1 0.000000519 0.000000054 0.000000339 46 1 -0.000000769 0.000000562 -0.000000264 47 1 -0.000000754 0.000001050 -0.000000071 48 1 -0.000000642 0.000001015 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000619 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 0.000000045 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 78 DE= -1.59D-11 DEPred=-2.92D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00298 0.00361 0.00409 0.00665 Eigenvalues --- 0.00865 0.01019 0.01410 0.01532 0.01644 Eigenvalues --- 0.01822 0.01913 0.02051 0.02121 0.02125 Eigenvalues --- 0.02177 0.02189 0.02217 0.02222 0.02231 Eigenvalues --- 0.02238 0.02241 0.02262 0.02264 0.02270 Eigenvalues --- 0.02286 0.02296 0.02305 0.02343 0.02394 Eigenvalues --- 0.02496 0.02548 0.02574 0.03215 0.04391 Eigenvalues --- 0.04672 0.04939 0.05184 0.05452 0.05521 Eigenvalues --- 0.05616 0.06002 0.06739 0.06833 0.07126 Eigenvalues --- 0.07416 0.08404 0.08558 0.09539 0.12710 Eigenvalues --- 0.15077 0.15722 0.15852 0.15969 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16020 0.16087 0.16259 0.17285 0.17338 Eigenvalues --- 0.18736 0.19421 0.21284 0.22021 0.22200 Eigenvalues --- 0.22807 0.23158 0.23261 0.23359 0.23704 Eigenvalues --- 0.24131 0.24591 0.24856 0.24984 0.24996 Eigenvalues --- 0.25127 0.25650 0.25818 0.26123 0.27160 Eigenvalues --- 0.27794 0.29522 0.29755 0.30213 0.30771 Eigenvalues --- 0.32053 0.33067 0.34007 0.34543 0.34659 Eigenvalues --- 0.34713 0.34837 0.34958 0.35099 0.35494 Eigenvalues --- 0.35535 0.35570 0.35596 0.35613 0.35646 Eigenvalues --- 0.35816 0.35943 0.36032 0.36277 0.36423 Eigenvalues --- 0.38567 0.40496 0.40924 0.42525 0.42758 Eigenvalues --- 0.43339 0.43633 0.46071 0.46204 0.47012 Eigenvalues --- 0.47042 0.47291 0.47511 0.47656 0.47862 Eigenvalues --- 0.48468 0.48666 0.49978 0.51229 0.52218 Eigenvalues --- 0.52831 0.53344 0.54012 0.56326 0.60077 Eigenvalues --- 0.64944 0.67082 1.30301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.38748569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22214175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 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 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.030545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978075 7.926453 6.673686 2 9 0 -1.989206 10.819236 2.821669 3 9 0 2.367827 9.375973 -0.054672 4 8 0 1.084457 8.418403 4.470094 5 7 0 1.125812 11.197566 5.089232 6 7 0 2.143302 10.918571 5.935477 7 7 0 2.702032 12.623192 4.566725 8 7 0 -0.492367 7.381518 6.489987 9 7 0 3.769351 4.254654 11.990026 10 6 0 3.060278 11.796726 5.583493 11 6 0 1.480119 12.213147 4.284108 12 6 0 -0.101835 10.427972 5.115942 13 6 0 -0.055081 9.191366 4.179760 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369001 7.117971 3.444001 16 6 0 -1.478380 7.879596 5.803379 17 6 0 -2.193856 7.228673 8.034185 18 6 0 -0.874546 7.012722 7.765496 19 6 0 2.985413 4.722456 11.278558 20 6 0 0.121010 6.429785 8.682255 21 6 0 -0.114452 6.371344 10.060175 22 6 0 0.818238 5.810023 10.914136 23 6 0 2.013895 5.301802 10.397207 24 6 0 2.264397 5.361798 9.023722 25 6 0 1.322453 5.922296 8.177946 26 6 0 0.069880 9.649345 2.730044 27 6 0 1.179057 9.294870 1.966316 28 6 0 1.283548 9.734266 0.658472 29 6 0 0.320781 10.524749 0.057932 30 6 0 -0.791028 10.885626 0.808381 31 6 0 -0.892844 10.445718 2.114708 32 1 0 4.018849 11.848130 6.080678 33 1 0 0.825013 12.618439 3.526623 34 1 0 0.912615 7.973339 5.323024 35 1 0 -2.207698 8.974829 4.140715 36 1 0 -2.744120 7.002882 8.934798 37 1 0 -1.027526 6.782134 10.475302 38 1 0 0.628914 5.770826 11.980388 39 1 0 3.191650 4.967579 8.624546 40 1 0 1.511196 5.963444 7.112493 41 1 0 1.954049 8.677412 2.399057 42 1 0 0.441166 10.847242 -0.969019 43 1 0 -1.579478 11.502584 0.394502 44 1 0 -0.929777 11.081055 4.841437 45 1 0 -0.239991 10.104716 6.146935 46 1 0 -0.486898 6.499192 3.616910 47 1 0 -2.260005 6.514168 3.627466 48 1 0 -1.377288 7.427926 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917732 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647795 4.234231 4.799738 0.000000 5 N 5.482022 3.871474 5.596477 2.847594 0.000000 6 N 5.977142 5.175257 6.189661 3.085343 1.352499 7 N 7.665654 5.320450 5.658041 4.506233 2.188582 8 N 2.551362 5.245473 7.415600 2.764321 4.375254 9 N 9.342020 12.661496 13.163090 9.005267 10.139689 10 C 7.254602 5.837846 6.174823 4.068979 2.084573 11 C 6.630334 4.014714 5.259524 3.819846 1.343563 12 C 4.117879 2.996488 5.825906 2.421318 1.449174 13 C 4.045190 2.869706 4.882108 1.407236 2.499298 14 C 2.847117 2.994430 5.875229 2.438848 3.849289 15 C 3.697786 3.804117 5.594924 2.960312 5.057072 16 C 1.734565 4.218177 7.165837 2.938723 4.277937 17 C 1.718387 6.332799 9.531498 4.986536 5.953575 18 C 2.540037 6.338252 8.789367 4.083296 5.355068 19 C 8.187406 11.551472 12.266977 7.976768 9.148383 20 C 3.984808 7.620155 9.490106 4.756588 6.054022 21 C 4.699682 8.700254 10.839725 6.072630 7.038534 22 C 6.072289 9.922801 11.637525 6.957025 7.940386 23 C 6.758192 10.190960 11.223454 6.760748 7.982689 24 C 6.291552 9.292051 9.926809 5.609868 7.129711 25 C 4.977348 7.977268 8.988698 4.476087 6.116151 26 C 5.273585 2.369995 3.620764 2.360585 3.012931 27 C 6.427569 3.618454 2.346091 2.654440 3.657280 28 C 7.590285 4.070320 1.346331 4.037276 4.668808 29 C 7.835930 3.614001 2.350056 4.948442 5.139528 30 C 6.923993 2.343793 3.605867 4.797164 4.700774 31 C 5.610630 1.356952 4.059869 3.683418 3.672607 32 H 8.042895 6.912053 6.817620 4.792459 3.126637 33 H 6.810449 3.413784 5.071443 4.312511 2.133332 34 H 4.118732 4.772470 5.744966 0.977292 3.239715 35 H 2.847546 2.278038 6.220741 3.355054 4.117346 36 H 2.453639 7.246019 10.610095 6.049403 6.881869 37 H 4.423392 8.706384 11.363836 6.572699 7.289901 38 H 6.768913 10.780683 12.683201 7.976321 8.785468 39 H 7.115216 9.734297 9.769414 5.797233 7.455124 40 H 4.919299 7.364964 7.984199 3.631969 5.624779 41 H 6.569798 4.507247 2.584567 2.261077 3.778120 42 H 8.867534 4.502978 2.590885 5.991413 6.106871 43 H 7.360227 2.554600 4.506157 5.763608 5.426981 44 H 4.183799 2.295736 6.144378 3.359278 2.073746 45 H 3.538277 3.824616 6.766957 2.722060 2.044132 46 H 4.193676 4.642426 5.468623 2.623062 5.181051 47 H 3.433603 4.388194 6.570000 3.939741 5.961102 48 H 4.592892 3.472050 4.882127 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445782 6.432594 0.000000 9 N 9.149284 11.237303 7.628233 0.000000 10 C 1.317533 1.358382 5.739084 9.921154 0.000000 11 C 2.200627 1.319500 5.665796 11.311913 2.087753 12 C 2.439870 3.603095 3.364729 10.017434 3.477219 13 C 3.301313 4.419145 2.967140 9.999883 4.296956 14 C 4.615489 5.900653 2.476431 10.045376 5.733945 15 C 5.743543 6.938391 3.180562 10.374767 6.788718 16 C 4.729629 6.442581 1.300667 8.885577 5.999306 17 C 6.068844 8.068075 2.302819 7.749407 7.380984 18 C 5.264223 7.382508 1.381664 6.857067 6.567395 19 C 8.224932 10.370661 6.488140 1.157405 9.082106 20 C 5.637700 7.871311 2.467400 5.383580 6.858985 21 C 6.541244 8.786135 3.729546 4.825829 7.717148 22 C 7.255350 9.500398 4.874461 3.505107 8.323648 23 C 7.174390 9.384604 5.086544 2.591374 8.151736 24 C 6.358432 8.531365 4.254271 3.505655 7.340089 25 C 5.537620 7.736030 2.876127 4.827037 6.652831 26 C 4.023035 4.375544 4.426775 11.337374 4.657885 27 C 4.395499 4.489911 5.188273 11.514693 4.783539 28 C 5.476179 5.062848 6.534208 12.830022 5.627285 29 C 6.166216 5.513895 7.205030 13.913361 6.297190 30 C 5.907494 5.417172 6.681963 13.776648 6.201964 31 C 4.903064 4.865892 5.356563 12.553375 5.429996 32 H 2.098294 2.150995 6.361543 9.625151 1.081061 33 H 3.229553 2.145934 6.159737 12.257700 3.146797 34 H 3.250243 5.039358 1.919904 8.150980 4.393016 35 H 5.092201 6.131679 3.316638 10.936949 6.147869 36 H 6.943734 8.962617 3.345273 7.701459 8.240341 37 H 6.911894 9.107076 4.065512 5.629615 8.110861 38 H 8.082921 10.306072 5.830617 3.487294 9.118293 39 H 6.613958 8.678366 4.894427 3.488332 7.476798 40 H 5.132077 7.228504 2.532332 5.639996 6.226129 41 H 4.191047 4.563709 4.939636 10.716473 4.592874 42 H 7.111569 6.237786 8.277651 14.915625 7.120160 43 H 6.700937 6.082313 7.437738 14.683278 6.967028 44 H 3.266058 3.955210 4.073772 10.944582 4.121088 45 H 2.527283 4.182736 2.756299 9.189111 3.751285 46 H 5.641331 6.969562 3.005512 9.657261 6.671865 47 H 6.641897 7.926171 3.474316 10.554191 7.748347 48 H 6.090537 6.952415 4.187078 11.338839 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391001 1.551714 0.000000 14 C 4.799084 2.544427 1.563223 0.000000 15 C 5.897803 3.918827 2.562556 1.535152 0.000000 16 C 5.462651 2.976855 2.526392 1.506938 2.481673 17 C 7.239210 4.809180 4.825258 3.916773 4.665021 18 C 6.686474 4.391032 4.274987 3.672850 4.350964 19 C 10.358508 8.947729 8.922370 8.919748 9.277914 20 C 7.391762 5.362253 5.284865 4.937150 5.489357 21 C 8.368529 6.395455 6.521912 6.142960 6.775331 22 C 9.240961 7.469341 7.586039 7.340178 7.892887 23 C 9.242380 7.658048 7.620106 7.538590 7.942891 24 C 8.367796 6.821724 6.596175 6.599909 6.886146 25 C 7.400111 5.630772 5.345083 5.240326 5.575285 26 C 3.313151 2.515603 1.525463 2.537329 2.997994 27 C 3.738869 3.583957 2.536365 3.621037 3.662655 28 C 4.396445 4.719063 3.806066 4.763655 4.651902 29 C 4.696309 5.076558 4.348408 5.118542 5.091853 30 C 4.359025 4.386287 3.844260 4.417084 4.634195 31 C 3.668931 3.103774 2.557281 3.122680 3.614919 32 H 3.131461 4.464034 5.221953 6.637957 7.639070 33 H 1.080374 2.860616 3.598053 4.874927 5.922472 34 H 4.401974 2.664060 1.930564 2.481861 3.077037 35 H 4.909915 2.738130 2.163833 1.091722 2.153310 36 H 8.162105 5.770318 5.884791 4.952560 5.661541 37 H 8.609011 6.547655 6.810572 6.305271 7.047594 38 H 10.072774 8.327282 8.545042 8.268999 8.869970 39 H 8.617830 7.278272 6.938138 7.076292 7.229230 40 H 6.859994 5.149767 4.633964 4.619290 4.804821 41 H 4.034780 3.830481 2.733433 3.865116 3.816599 42 H 5.526342 6.123511 5.431217 6.168416 6.054660 43 H 4.999507 5.062629 4.689744 5.088637 5.344958 44 H 2.720266 1.089659 2.184910 2.813080 4.225136 45 H 3.297633 1.089279 2.176735 2.737721 4.183439 46 H 6.079769 4.222640 2.784074 2.169349 1.091280 47 H 6.848217 4.710746 3.511995 2.171219 1.091845 48 H 5.883999 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027140 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753894 2.487157 3.717370 1.398334 26 C 3.869691 6.254444 5.761901 10.288423 6.767348 27 C 4.877297 7.243255 6.561706 10.530324 7.377806 28 C 6.126836 8.530620 7.910371 11.865951 8.755123 29 C 6.576015 8.989334 8.553929 12.910047 9.549220 30 C 5.870151 8.219092 7.962902 12.722844 9.093087 31 C 4.531459 6.861648 6.611899 11.479230 7.764553 32 H 6.785696 7.984565 7.082733 8.880381 7.163785 33 H 5.739849 7.647305 7.230534 11.274145 8.085518 34 H 2.440571 4.189879 3.175280 7.094583 3.780692 35 H 2.120352 4.267126 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742039 2.723898 4.581612 2.158310 38 H 6.858793 5.066149 4.644137 2.672964 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401501 40 H 3.784571 4.022155 2.686850 4.590148 2.148079 41 H 4.899744 7.145532 6.290534 9.775015 6.920292 42 H 7.639172 10.054604 9.629455 13.928005 10.619017 43 H 6.510930 8.775450 8.659524 13.611430 9.864675 44 H 3.387570 5.160657 5.010440 9.858854 6.122936 45 H 2.569590 3.956125 3.547228 8.105892 4.479206 46 H 2.769332 4.791468 4.198185 8.597359 5.102166 47 H 2.685132 4.464758 4.392192 9.447955 5.588135 48 H 3.436934 5.698759 5.407200 10.257750 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031818 9.070821 9.025836 7.925234 6.718592 27 C 8.702341 9.609258 9.365974 8.151932 7.069595 28 C 10.082444 10.990671 10.724882 9.489886 8.430606 29 C 10.839054 11.846235 11.706683 10.527065 9.387255 30 C 10.316598 11.422687 11.445185 10.360508 9.133014 31 C 8.963083 10.091947 10.173926 9.140507 7.882369 32 H 7.931946 8.370482 8.093620 7.335674 6.839927 33 H 9.088240 10.046389 10.107004 9.216765 8.168267 34 H 5.105082 5.995780 5.839286 4.726799 3.539114 35 H 6.797046 8.065453 8.393847 7.543036 6.170832 36 H 2.929244 4.246303 5.260324 5.271271 4.275220 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403526 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263739 9.056410 8.681516 7.414566 6.433128 42 H 11.915767 12.912208 12.744272 11.544225 10.425868 43 H 11.040886 12.199057 12.305126 11.267123 10.007139 44 H 7.076818 8.229034 8.539996 7.772010 6.543518 45 H 5.409924 6.503110 6.797999 6.086306 4.904985 46 H 6.455287 7.444988 7.325308 6.172269 4.940609 47 H 6.782592 7.941472 8.097249 7.135667 5.821615 48 H 7.837337 8.942412 8.944931 7.837998 6.554858 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626345 5.613513 6.430444 7.190307 7.201281 33 H 3.165484 3.688634 4.093288 4.082844 3.605978 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094209 36 H 7.308990 8.318910 9.601048 10.029751 9.215688 37 H 8.331520 9.142521 10.508392 11.151085 10.504472 38 H 10.046108 10.630296 12.013458 12.838991 12.368959 39 H 8.149204 8.191948 9.477367 10.607116 10.581939 40 H 5.905008 6.139369 7.478323 8.484659 8.322856 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987977 4.920350 4.975469 4.040172 45 H 3.461001 4.488555 5.708032 6.129181 5.423433 46 H 3.319638 3.649066 4.727847 5.433579 5.217387 47 H 4.007876 4.724286 5.633891 5.957079 5.405069 48 H 2.671968 3.194764 3.927385 4.236568 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466869 0.000000 33 H 3.108899 4.161389 0.000000 34 H 4.434594 5.023617 4.981133 0.000000 35 H 2.827907 7.126655 4.780203 3.483847 0.000000 36 H 7.860913 8.795463 8.574470 5.230526 5.211483 37 H 9.129048 8.393029 9.261668 5.632858 6.806447 38 H 11.022794 9.123150 10.880919 7.017980 8.931544 39 H 9.437748 7.382243 9.493442 5.012848 8.081817 40 H 7.130781 6.479390 7.590670 2.756842 5.632946 41 H 3.363415 5.279316 4.251802 3.182748 4.521280 42 H 3.383811 7.968677 4.847193 6.933353 6.052420 43 H 2.132497 7.987068 4.103279 6.554115 4.562709 44 H 2.800012 5.158780 2.677980 3.644753 2.561305 45 H 4.098946 4.602347 3.784055 2.559315 3.028769 46 H 4.242224 7.415056 6.258950 2.653785 3.060115 47 H 4.428843 8.596128 6.840295 3.881961 2.514163 48 H 3.069506 7.887993 5.750296 3.754776 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708603 2.455976 0.000000 39 H 6.282681 4.951702 4.298197 0.000000 40 H 4.744358 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815191 10.099808 7.351954 5.456943 42 H 11.091020 12.233341 13.910154 11.583267 9.503014 43 H 9.723187 11.144946 13.113459 11.541385 9.239358 44 H 6.056313 7.087363 9.032866 8.286896 6.107862 45 H 4.864587 5.513123 7.318932 6.656191 4.598814 46 H 5.799024 6.885483 8.468962 6.399529 4.061836 47 H 5.351727 6.963022 8.869596 7.555349 5.164365 48 H 6.691924 8.110868 9.929639 8.105644 5.719862 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478746 5.974575 4.513871 0.000000 45 H 4.571389 7.186941 6.069494 1.770132 0.000000 46 H 3.490850 6.387299 6.050750 4.763305 4.411553 47 H 4.893554 6.870191 5.983266 4.909143 4.829101 48 H 3.557953 5.131632 4.544968 4.417828 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521324544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2852 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 496. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2838 1734. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000187 0.000000740 0.000000334 2 9 0.000000439 0.000001108 0.000000629 3 9 -0.000000239 0.000000356 -0.000000152 4 8 -0.000000014 -0.000000098 -0.000000139 5 7 0.000000673 0.000000013 0.000000396 6 7 0.000000859 -0.000000670 0.000000292 7 7 0.000000983 -0.000000356 0.000000730 8 7 -0.000000347 0.000000207 -0.000000221 9 7 -0.000000423 -0.000002120 -0.000001082 10 6 0.000000927 -0.000000878 0.000000004 11 6 0.000000906 -0.000000246 0.000000468 12 6 0.000000516 0.000000059 0.000000327 13 6 -0.000000168 0.000000373 0.000000145 14 6 -0.000000167 0.000000735 0.000000147 15 6 -0.000000656 0.000000854 -0.000000035 16 6 0.000000272 0.000000265 0.000000142 17 6 -0.000000103 0.000000227 -0.000000029 18 6 -0.000000177 -0.000000075 -0.000000049 19 6 -0.000000618 -0.000001668 -0.000001128 20 6 -0.000000252 -0.000000494 -0.000000362 21 6 -0.000000103 -0.000000706 -0.000000322 22 6 -0.000000061 -0.000001158 -0.000000574 23 6 -0.000000301 -0.000001358 -0.000000726 24 6 -0.000000475 -0.000001165 -0.000000618 25 6 -0.000000396 -0.000000745 -0.000000553 26 6 0.000000021 0.000000566 0.000000266 27 6 -0.000000039 0.000000347 -0.000000048 28 6 -0.000000405 0.000000641 0.000000280 29 6 0.000000032 0.000000942 0.000000294 30 6 0.000000202 0.000001133 0.000000499 31 6 0.000000013 0.000001000 0.000000540 32 1 0.000001003 -0.000001153 0.000000181 33 1 0.000000894 0.000000252 0.000000691 34 1 -0.000000192 -0.000000190 -0.000000109 35 1 -0.000000015 0.000000964 0.000000370 36 1 -0.000000050 0.000000261 0.000000071 37 1 0.000000056 -0.000000533 -0.000000147 38 1 -0.000000078 -0.000001237 -0.000000524 39 1 -0.000000658 -0.000001320 -0.000000944 40 1 -0.000000511 -0.000000604 -0.000000588 41 1 -0.000000303 0.000000078 -0.000000174 42 1 -0.000000071 0.000001104 0.000000412 43 1 0.000000274 0.000001431 0.000000746 44 1 0.000000616 0.000000474 0.000000529 45 1 0.000000477 0.000000061 0.000000379 46 1 -0.000000746 0.000000537 -0.000000258 47 1 -0.000000760 0.000001041 -0.000000071 48 1 -0.000000646 0.000001006 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000066 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 79 DE= 9.55D-12 DEPred=-1.03D-11 R=-9.27D-01 Trust test=-9.27D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00256 0.00302 0.00405 0.00695 Eigenvalues --- 0.00861 0.01021 0.01426 0.01529 0.01650 Eigenvalues --- 0.01822 0.01912 0.02042 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02231 Eigenvalues --- 0.02237 0.02242 0.02261 0.02264 0.02271 Eigenvalues --- 0.02288 0.02296 0.02303 0.02343 0.02385 Eigenvalues --- 0.02502 0.02551 0.02571 0.03220 0.04389 Eigenvalues --- 0.04680 0.04963 0.05205 0.05446 0.05523 Eigenvalues --- 0.05613 0.06001 0.06744 0.06928 0.07259 Eigenvalues --- 0.07398 0.08429 0.08555 0.09532 0.12669 Eigenvalues --- 0.15226 0.15717 0.15855 0.15967 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16010 Eigenvalues --- 0.16020 0.16085 0.16266 0.17313 0.17433 Eigenvalues --- 0.18724 0.19456 0.21301 0.22022 0.22234 Eigenvalues --- 0.22676 0.23100 0.23314 0.23373 0.23701 Eigenvalues --- 0.24134 0.24564 0.24848 0.24983 0.24994 Eigenvalues --- 0.25119 0.25661 0.25826 0.26131 0.27358 Eigenvalues --- 0.27797 0.29525 0.29841 0.30231 0.30768 Eigenvalues --- 0.32118 0.33065 0.34021 0.34547 0.34664 Eigenvalues --- 0.34716 0.34839 0.34963 0.35100 0.35495 Eigenvalues --- 0.35536 0.35571 0.35598 0.35618 0.35640 Eigenvalues --- 0.35816 0.35945 0.36037 0.36280 0.36441 Eigenvalues --- 0.38602 0.40572 0.40762 0.42559 0.42762 Eigenvalues --- 0.43366 0.43708 0.46092 0.46250 0.46990 Eigenvalues --- 0.47028 0.47292 0.47509 0.47639 0.47859 Eigenvalues --- 0.48506 0.48674 0.50010 0.51195 0.52229 Eigenvalues --- 0.52832 0.53282 0.54004 0.56383 0.60073 Eigenvalues --- 0.65196 0.67104 1.30264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.04877471D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26943537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 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0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.972009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926405 6.673667 2 9 0 -1.989184 10.819264 2.821693 3 9 0 2.367807 9.375956 -0.054689 4 8 0 1.084453 8.418366 4.470076 5 7 0 1.125841 11.197543 5.089225 6 7 0 2.143368 10.918511 5.935412 7 7 0 2.702028 12.623205 4.566723 8 7 0 -0.492369 7.381521 6.489990 9 7 0 3.769356 4.254720 11.990061 10 6 0 3.060324 11.796690 5.583433 11 6 0 1.480106 12.213166 4.284137 12 6 0 -0.101806 10.427950 5.115951 13 6 0 -0.055076 9.191350 4.179758 14 6 0 -1.351215 8.339299 4.373916 15 6 0 -1.369034 7.117984 3.443989 16 6 0 -1.478383 7.879586 5.803376 17 6 0 -2.193872 7.228627 8.034167 18 6 0 -0.874555 7.012705 7.765492 19 6 0 2.985416 4.722508 11.278586 20 6 0 0.121004 6.429784 8.682258 21 6 0 -0.114487 6.371298 10.060172 22 6 0 0.818206 5.809995 10.914140 23 6 0 2.013895 5.301835 10.397226 24 6 0 2.264426 5.361874 9.023749 25 6 0 1.322479 5.922355 8.177965 26 6 0 0.069883 9.649341 2.730045 27 6 0 1.179050 9.294855 1.966306 28 6 0 1.283539 9.734259 0.658465 29 6 0 0.320779 10.524762 0.057937 30 6 0 -0.791019 10.885650 0.808397 31 6 0 -0.892832 10.445734 2.114722 32 1 0 4.018915 11.848075 6.080579 33 1 0 0.824965 12.618493 3.526701 34 1 0 0.912615 7.973313 5.323012 35 1 0 -2.207695 8.974848 4.140728 36 1 0 -2.744141 7.002820 8.934773 37 1 0 -1.027587 6.782040 10.475288 38 1 0 0.628857 5.770764 11.980387 39 1 0 3.191704 4.967704 8.624585 40 1 0 1.511245 5.963536 7.112518 41 1 0 1.954035 8.677382 2.399037 42 1 0 0.441162 10.847261 -0.969011 43 1 0 -1.579462 11.502624 0.394529 44 1 0 -0.929749 11.081037 4.841463 45 1 0 -0.239950 10.104686 6.146944 46 1 0 -0.486939 6.499190 3.616884 47 1 0 -2.260046 6.514192 3.627457 48 1 0 -1.377327 7.427948 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917751 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647806 4.234231 4.799737 0.000000 5 N 5.482066 3.871456 5.596473 2.847610 0.000000 6 N 5.977212 5.175237 6.189601 3.085326 1.352499 7 N 7.665696 5.320414 5.658072 4.506280 2.188582 8 N 2.551362 5.245468 7.415605 2.764321 4.375245 9 N 9.342020 12.661476 13.163108 9.005267 10.139650 10 C 7.254665 5.837816 6.174784 4.068993 2.084573 11 C 6.630362 4.014683 5.259580 3.819898 1.343563 12 C 4.117914 2.996487 5.825908 2.421320 1.449174 13 C 4.045205 2.869707 4.882109 1.407236 2.499300 14 C 2.847115 2.994432 5.875229 2.438847 3.849289 15 C 3.697759 3.804118 5.594924 2.960312 5.057075 16 C 1.734566 4.218181 7.165838 2.938725 4.277947 17 C 1.718386 6.332808 9.531502 4.986546 5.953610 18 C 2.540037 6.338251 8.789374 4.083303 5.355077 19 C 8.187407 11.551454 12.266994 7.976768 9.148348 20 C 3.984808 7.620147 9.490116 4.756593 6.054016 21 C 4.699680 8.700256 10.839749 6.072653 7.038562 22 C 6.072287 9.922797 11.637550 6.957044 7.940400 23 C 6.758193 10.190945 11.223469 6.760750 7.982662 24 C 6.291556 9.292028 9.926811 5.609850 7.129647 25 C 4.977351 7.977247 8.988696 4.476066 6.116092 26 C 5.273596 2.369995 3.620765 2.360584 3.012923 27 C 6.427575 3.618454 2.346091 2.654438 3.657277 28 C 7.590288 4.070320 1.346332 4.037275 4.668801 29 C 7.835935 3.614001 2.350057 4.948441 5.139515 30 C 6.924002 2.343793 3.605867 4.797163 4.700757 31 C 5.610642 1.356952 4.059869 3.683418 3.672591 32 H 8.042968 6.912022 6.817554 4.792462 3.126636 33 H 6.810456 3.413751 5.071564 4.312581 2.133332 34 H 4.118745 4.772470 5.744968 0.977292 3.239719 35 H 2.847547 2.278040 6.220743 3.355053 4.117339 36 H 2.453638 7.246029 10.610100 6.049415 6.881911 37 H 4.423387 8.706397 11.363869 6.572736 7.289965 38 H 6.768909 10.780684 12.683234 7.976349 8.785501 39 H 7.115220 9.734264 9.769405 5.797200 7.455028 40 H 4.919307 7.364935 7.984182 3.631920 5.624685 41 H 6.569801 4.507247 2.584567 2.261076 3.778125 42 H 8.867538 4.502978 2.590885 5.991412 6.106858 43 H 7.360237 2.554600 4.506157 5.763608 5.426962 44 H 4.183824 2.295734 6.144386 3.359279 2.073743 45 H 3.538327 3.824621 6.766956 2.722059 2.044135 46 H 4.193650 4.642425 5.468620 2.623060 5.181058 47 H 3.433559 4.388196 6.570001 3.939740 5.961104 48 H 4.592866 3.472049 4.882129 3.366875 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445781 6.432603 0.000000 9 N 9.149247 11.237290 7.628235 0.000000 10 C 1.317533 1.358382 5.739093 9.921135 0.000000 11 C 2.200627 1.319500 5.665796 11.311888 2.087752 12 C 2.439872 3.603094 3.364707 10.017388 3.477220 13 C 3.301297 4.419162 2.967133 9.999872 4.296954 14 C 4.615487 5.900661 2.476435 10.045383 5.733947 15 C 5.743533 6.938411 3.180584 10.374810 6.788720 16 C 4.729650 6.442598 1.300666 8.885578 5.999328 17 C 6.068911 8.068115 2.302819 7.749407 7.381048 18 C 5.264254 7.382532 1.381665 6.857068 6.567432 19 C 8.224902 10.370652 6.488142 1.157405 9.082094 20 C 5.637712 7.871327 2.467401 5.383580 6.859009 21 C 6.541307 8.786187 3.729550 4.825828 7.717220 22 C 7.255393 9.500439 4.874465 3.505107 8.323705 23 C 7.174371 9.384602 5.086546 2.591374 8.151734 24 C 6.358356 8.531325 4.254271 3.505655 7.340033 25 C 5.537552 7.735995 2.876125 4.827037 6.652782 26 C 4.022998 4.375551 4.426774 11.337369 4.657861 27 C 4.395449 4.489938 5.188275 11.514700 4.783511 28 C 5.476124 5.062865 6.534211 12.830032 5.627246 29 C 6.166164 5.513888 7.205031 13.913364 6.297143 30 C 5.907452 5.417148 6.681962 13.776642 6.201919 31 C 4.903030 4.865873 5.356561 12.553365 5.429961 32 H 2.098294 2.150995 6.361557 9.625138 1.081061 33 H 3.229553 2.145934 6.159734 12.257675 3.146797 34 H 3.250228 5.039392 1.919905 8.150979 4.393027 35 H 5.092197 6.131669 3.316635 10.936946 6.147863 36 H 6.943814 8.962664 3.345274 7.701461 8.240417 37 H 6.912006 9.107161 4.065518 5.629614 8.110979 38 H 8.082993 10.306134 5.830621 3.487293 9.118379 39 H 6.613832 8.678290 4.894425 3.488332 7.476692 40 H 5.131953 7.228432 2.532329 5.639995 6.226029 41 H 4.190997 4.563757 4.939640 10.716486 4.592857 42 H 7.111515 6.237776 8.277653 14.915631 7.120109 43 H 6.700899 6.082275 7.437736 14.683267 6.966980 44 H 3.266067 3.955196 4.073741 10.944526 4.121087 45 H 2.527304 4.182735 2.756270 9.189051 3.751297 46 H 5.641320 6.969596 3.005541 9.657318 6.671873 47 H 6.641893 7.926187 3.474340 10.554243 7.748352 48 H 6.090519 6.952431 4.187097 11.338883 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391025 1.551715 0.000000 14 C 4.799092 2.544425 1.563222 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976856 2.526394 1.506939 2.481673 17 C 7.239232 4.809199 4.825267 3.916773 4.665011 18 C 6.686483 4.391026 4.274989 3.672853 4.350975 19 C 10.358486 8.947686 8.922359 8.919754 9.277954 20 C 7.391762 5.362231 5.284861 4.937154 5.489380 21 C 8.368556 6.395459 6.521924 6.142966 6.775345 22 C 9.240978 7.469333 7.586046 7.340185 7.892909 23 C 9.242364 7.658010 7.620097 7.538596 7.942928 24 C 8.367752 6.821661 6.596152 6.599914 6.886194 25 C 7.400071 5.630711 5.345058 5.240330 5.575329 26 C 3.313175 2.515603 1.525463 2.537329 2.997994 27 C 3.738918 3.583958 2.536365 3.621037 3.662656 28 C 4.396488 4.719064 3.806067 4.763655 4.651902 29 C 4.696329 5.076559 4.348409 5.118542 5.091852 30 C 4.359022 4.386288 3.844261 4.417085 4.634194 31 C 3.668926 3.103774 2.557281 3.122681 3.614919 32 H 3.131461 4.464035 5.221945 6.637959 7.639068 33 H 1.080374 2.860612 3.598091 4.874939 5.922506 34 H 4.402006 2.664051 1.930562 2.481865 3.077050 35 H 4.909903 2.738126 2.163832 1.091722 2.153310 36 H 8.162131 5.770342 5.884802 4.952559 5.661526 37 H 8.609066 6.547688 6.810599 6.305279 7.047596 38 H 10.072807 8.327289 8.545056 8.269007 8.869986 39 H 8.617760 7.278187 6.938101 7.076296 7.229288 40 H 6.859926 5.149681 4.633921 4.619294 4.804879 41 H 4.034846 3.830482 2.733433 3.865116 3.816600 42 H 5.526361 6.123512 5.431217 6.168416 6.054659 43 H 4.999488 5.062629 4.689744 5.088638 5.344957 44 H 2.720245 1.089659 2.184908 2.813069 4.225127 45 H 3.297625 1.089279 2.176736 2.737723 4.183442 46 H 6.079804 4.222640 2.784073 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869693 6.254451 5.761904 10.288419 6.767348 27 C 4.877298 7.243262 6.561711 10.530331 7.377812 28 C 6.126837 8.530625 7.910377 11.865960 8.755130 29 C 6.576017 8.989339 8.553933 12.910050 9.549223 30 C 5.870153 8.219098 7.962905 12.722839 9.093086 31 C 4.531462 6.861655 6.611900 11.479221 7.764551 32 H 6.785723 7.984643 7.082780 8.880377 7.163820 33 H 5.739852 7.647306 7.230531 11.274123 8.085508 34 H 2.440576 4.189891 3.175288 7.094582 3.780697 35 H 2.120352 4.267124 4.331995 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742031 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784572 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290541 9.775027 6.920301 42 H 7.639174 10.054608 9.629459 13.928010 10.619021 43 H 6.510933 8.775456 8.659525 13.611421 9.864672 44 H 3.387560 5.160662 5.010421 9.858801 6.122904 45 H 2.569596 3.956152 3.547220 8.105836 4.479175 46 H 2.769333 4.791460 4.198201 8.597413 5.102198 47 H 2.685129 4.464739 4.392202 9.448003 5.588160 48 H 3.436934 5.698749 5.407211 10.257791 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070832 9.025833 7.925219 6.718575 27 C 8.702361 9.609277 9.365981 8.151924 7.069585 28 C 10.082464 10.990690 10.724891 9.489882 8.430600 29 C 10.839069 11.846249 11.706687 10.527058 9.387247 30 C 10.316608 11.422694 11.445182 10.360494 9.133001 31 C 8.963092 10.091952 10.173919 9.140490 7.882352 32 H 7.932039 8.370559 8.093627 7.335617 6.839879 33 H 9.088248 10.046390 10.106985 9.216729 8.168233 34 H 5.105103 5.995797 5.839286 4.726781 3.539092 35 H 6.797044 8.065450 8.393844 7.543032 6.170829 36 H 2.929236 4.246298 5.260326 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263764 9.056434 8.681528 7.414562 6.433121 42 H 11.915782 12.912223 12.744277 11.544220 10.425862 43 H 11.040892 12.199060 12.305119 11.267108 10.007125 44 H 7.076808 8.229013 8.539949 7.771943 6.543454 45 H 5.409924 6.503094 6.797948 6.086227 4.904908 46 H 6.455310 7.445021 7.325358 6.172331 4.940667 47 H 6.782600 7.941491 8.097293 7.135730 5.821673 48 H 7.837351 8.942435 8.944969 7.838046 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626310 5.613467 6.430383 7.190243 7.201225 33 H 3.165545 3.688736 4.093393 4.082920 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762668 4.037395 4.989146 5.046246 4.094211 36 H 7.308998 8.318917 9.601054 10.029756 9.215695 37 H 8.331546 9.142552 10.508421 11.151110 10.504492 38 H 10.046126 10.630322 12.013485 12.839012 12.368972 39 H 8.149177 8.191928 9.477352 10.607099 10.581917 40 H 5.904977 6.139343 7.478302 8.484639 8.322834 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987982 4.920358 4.975478 4.040178 45 H 3.461002 4.488554 5.708032 6.129183 5.423436 46 H 3.319637 3.649064 4.727844 5.433576 5.217384 47 H 4.007877 4.724287 5.633892 5.957080 5.405070 48 H 2.671970 3.194768 3.927386 4.236568 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466827 0.000000 33 H 3.108922 4.161389 0.000000 34 H 4.434595 5.023623 4.981175 0.000000 35 H 2.827909 7.126649 4.780189 3.483849 0.000000 36 H 7.860922 8.795558 8.574470 5.230539 5.211481 37 H 9.129068 8.393173 9.261695 5.632892 6.806446 38 H 11.022805 9.123263 10.880931 7.018004 8.931542 39 H 9.437720 7.382123 9.493389 5.012815 8.081813 40 H 7.130754 6.479283 7.590620 2.756791 5.632944 41 H 3.363415 5.279278 4.251915 3.182750 4.521280 42 H 3.383811 7.968606 4.847267 6.933354 6.052422 43 H 2.132497 7.987010 4.103284 6.554116 4.562712 44 H 2.800016 5.158782 2.677945 3.644742 2.561290 45 H 4.098949 4.602363 3.784038 2.559301 3.028771 46 H 4.242222 7.415058 6.259001 2.653801 3.060115 47 H 4.428844 8.596131 6.840317 3.881973 2.514163 48 H 3.069505 7.887979 5.750338 3.754790 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470216 0.000000 41 H 8.221488 8.815227 10.099841 7.351937 5.456915 42 H 11.091024 12.233366 13.910175 11.583253 9.502998 43 H 9.723192 11.144962 13.113467 11.541362 9.239337 44 H 6.056324 7.087379 9.032857 8.286811 6.107779 45 H 4.864621 5.513158 7.318932 6.656091 4.598711 46 H 5.799012 6.885493 8.468990 6.399604 4.061911 47 H 5.351701 6.963009 8.869605 7.555428 5.164447 48 H 6.691910 8.110872 9.929657 8.105701 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974584 4.513877 0.000000 45 H 4.571386 7.186943 6.069497 1.770131 0.000000 46 H 3.490849 6.387295 6.050747 4.763297 4.411554 47 H 4.893555 6.870192 5.983266 4.909132 4.829104 48 H 3.557957 5.131631 4.544965 4.417821 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772481 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299097 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515417921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000020 -0.000022 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1365 732. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000038 0.000000758 0.000000196 2 9 0.000000407 0.000001071 0.000000633 3 9 -0.000000410 0.000000420 -0.000000070 4 8 -0.000000175 -0.000000114 0.000000072 5 7 0.000000506 -0.000000014 0.000000071 6 7 0.000000724 -0.000000306 0.000000513 7 7 0.000001055 -0.000000627 0.000000405 8 7 -0.000000209 -0.000000066 0.000000012 9 7 -0.000000577 -0.000002052 -0.000001223 10 6 0.000001028 -0.000000988 0.000000238 11 6 0.000001038 0.000000040 0.000000686 12 6 0.000000368 -0.000000251 0.000000342 13 6 0.000000126 0.000000781 0.000000036 14 6 -0.000000254 0.000000305 0.000000238 15 6 -0.000000438 0.000000943 -0.000000012 16 6 -0.000000282 0.000000624 0.000000089 17 6 -0.000000178 0.000000313 0.000000055 18 6 -0.000000031 -0.000000036 -0.000000422 19 6 -0.000000240 -0.000001866 -0.000000802 20 6 -0.000000196 -0.000000549 -0.000000204 21 6 -0.000000094 -0.000000662 -0.000000450 22 6 0.000000005 -0.000001157 -0.000000594 23 6 -0.000000531 -0.000001255 -0.000000724 24 6 -0.000000557 -0.000001124 -0.000000794 25 6 -0.000000403 -0.000000816 -0.000000549 26 6 -0.000000087 0.000000476 0.000000295 27 6 -0.000000113 0.000000374 -0.000000022 28 6 -0.000000166 0.000000535 0.000000221 29 6 -0.000000067 0.000000993 0.000000315 30 6 0.000000244 0.000001113 0.000000464 31 6 0.000000095 0.000000943 0.000000655 32 1 0.000000997 -0.000001091 0.000000151 33 1 0.000000902 0.000000209 0.000000654 34 1 -0.000000102 -0.000000133 -0.000000205 35 1 -0.000000106 0.000000952 0.000000318 36 1 -0.000000001 0.000000211 0.000000083 37 1 0.000000027 -0.000000465 -0.000000159 38 1 -0.000000041 -0.000001227 -0.000000517 39 1 -0.000000650 -0.000001380 -0.000000926 40 1 -0.000000578 -0.000000597 -0.000000598 41 1 -0.000000287 0.000000106 -0.000000164 42 1 -0.000000073 0.000001104 0.000000418 43 1 0.000000266 0.000001426 0.000000717 44 1 0.000000660 0.000000528 0.000000585 45 1 0.000000640 -0.000000001 0.000000344 46 1 -0.000000840 0.000000545 -0.000000311 47 1 -0.000000814 0.000001000 -0.000000069 48 1 -0.000000629 0.000001010 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000060 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= 2.41D-11 DEPred=-4.97D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00287 0.00309 0.00410 0.00675 Eigenvalues --- 0.00860 0.01020 0.01423 0.01530 0.01649 Eigenvalues --- 0.01822 0.01913 0.02051 0.02123 0.02125 Eigenvalues --- 0.02177 0.02189 0.02217 0.02223 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02271 Eigenvalues --- 0.02287 0.02296 0.02303 0.02350 0.02409 Eigenvalues --- 0.02498 0.02550 0.02568 0.03218 0.04391 Eigenvalues --- 0.04675 0.04949 0.05197 0.05455 0.05523 Eigenvalues --- 0.05615 0.06000 0.06743 0.06903 0.07167 Eigenvalues --- 0.07345 0.08418 0.08558 0.09531 0.12659 Eigenvalues --- 0.15187 0.15690 0.15853 0.15969 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16021 0.16087 0.16272 0.17305 0.17389 Eigenvalues --- 0.18735 0.19448 0.21265 0.22020 0.22206 Eigenvalues --- 0.22741 0.23122 0.23284 0.23369 0.23713 Eigenvalues --- 0.24129 0.24563 0.24842 0.24984 0.24994 Eigenvalues --- 0.25118 0.25646 0.25820 0.26145 0.27155 Eigenvalues --- 0.27745 0.29512 0.29814 0.30224 0.30860 Eigenvalues --- 0.32075 0.33068 0.34011 0.34550 0.34662 Eigenvalues --- 0.34713 0.34848 0.34958 0.35099 0.35498 Eigenvalues --- 0.35536 0.35571 0.35597 0.35618 0.35639 Eigenvalues --- 0.35815 0.35946 0.36034 0.36278 0.36442 Eigenvalues --- 0.38575 0.40529 0.40830 0.42551 0.42759 Eigenvalues --- 0.43333 0.43667 0.46086 0.46230 0.46992 Eigenvalues --- 0.47026 0.47292 0.47505 0.47715 0.47867 Eigenvalues --- 0.48480 0.48657 0.50111 0.51244 0.52230 Eigenvalues --- 0.52840 0.53314 0.54011 0.56340 0.60040 Eigenvalues --- 0.65092 0.67081 1.30252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.96887732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32095250D-03 Quartic linear search produced a step of -0.71025. Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 -0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 0.00000 -0.00000 2.15747 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24538 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 -0.00000 0.00000 -0.00000 2.08962 A61 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 0.00000 2.09944 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 -0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 0.00000 2.06802 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 -0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 -0.00000 0.00000 0.00000 2.09967 A77 2.12216 -0.00000 -0.00000 0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 -0.00000 0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 0.00000 0.00000 0.00683 D4 -3.11455 0.00000 0.00000 -0.00000 0.00000 -3.11455 D5 1.27111 0.00000 0.00001 0.00000 0.00002 1.27113 D6 -0.83632 -0.00000 0.00001 0.00000 0.00002 -0.83631 D7 -2.93515 0.00000 0.00001 0.00000 0.00002 -2.93513 D8 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D9 3.11826 -0.00000 -0.00001 -0.00000 -0.00001 3.11825 D10 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 0.00000 -0.00000 0.00000 0.00000 -3.13401 D12 -3.11615 0.00000 0.00001 0.00000 0.00001 -3.11613 D13 0.03452 0.00000 0.00001 0.00001 0.00001 0.03453 D14 -1.55920 -0.00000 -0.00003 0.00000 -0.00003 -1.55923 D15 2.58164 -0.00000 -0.00003 0.00000 -0.00003 2.58160 D16 0.54202 -0.00000 -0.00003 0.00000 -0.00003 0.54198 D17 1.55273 -0.00000 -0.00004 -0.00000 -0.00004 1.55268 D18 -0.58962 -0.00000 -0.00004 -0.00001 -0.00005 -0.58967 D19 -2.62924 -0.00000 -0.00004 -0.00001 -0.00005 -2.62929 D20 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D21 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 -0.00000 0.00000 -3.13512 D24 0.00131 -0.00000 -0.00000 0.00000 0.00000 0.00131 D25 3.13342 0.00000 0.00000 -0.00000 0.00000 3.13342 D26 -0.00744 -0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.574281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926444 6.673680 2 9 0 -1.989199 10.819247 2.821681 3 9 0 2.367815 9.375972 -0.054683 4 8 0 1.084458 8.418391 4.470085 5 7 0 1.125820 11.197557 5.089232 6 7 0 2.143323 10.918549 5.935458 7 7 0 2.702032 12.623191 4.566724 8 7 0 -0.492367 7.381515 6.489986 9 7 0 3.769350 4.254678 11.990042 10 6 0 3.060294 11.796709 5.583473 11 6 0 1.480115 12.213150 4.284118 12 6 0 -0.101826 10.427962 5.115946 13 6 0 -0.055079 9.191360 4.179758 14 6 0 -1.351209 8.339294 4.373913 15 6 0 -1.369005 7.117971 3.443997 16 6 0 -1.478379 7.879592 5.803376 17 6 0 -2.193860 7.228664 8.034179 18 6 0 -0.874549 7.012717 7.765494 19 6 0 2.985411 4.722475 11.278570 20 6 0 0.121008 6.429785 8.682256 21 6 0 -0.114465 6.371330 10.060174 22 6 0 0.818225 5.810015 10.914138 23 6 0 2.013893 5.301814 10.397215 24 6 0 2.264405 5.361822 9.023733 25 6 0 1.322462 5.922314 8.177954 26 6 0 0.069880 9.649345 2.730043 27 6 0 1.179052 9.294867 1.966309 28 6 0 1.283541 9.734268 0.658467 29 6 0 0.320775 10.524759 0.057933 30 6 0 -0.791028 10.885639 0.808388 31 6 0 -0.892842 10.445726 2.114714 32 1 0 4.018872 11.848106 6.080644 33 1 0 0.824998 12.618454 3.526649 34 1 0 0.912617 7.973328 5.323015 35 1 0 -2.207697 8.974829 4.140715 36 1 0 -2.744125 7.002872 8.934791 37 1 0 -1.027547 6.782105 10.475297 38 1 0 0.628892 5.770808 11.980389 39 1 0 3.191667 4.967619 8.624562 40 1 0 1.511212 5.963472 7.112503 41 1 0 1.954043 8.677403 2.399045 42 1 0 0.441159 10.847256 -0.969016 43 1 0 -1.579476 11.502604 0.394515 44 1 0 -0.929769 11.081046 4.841449 45 1 0 -0.239976 10.104700 6.146938 46 1 0 -0.486904 6.499188 3.616905 47 1 0 -2.260011 6.514170 3.627460 48 1 0 -1.377290 7.427927 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917732 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647799 4.234231 4.799739 0.000000 5 N 5.482028 3.871467 5.596480 2.847598 0.000000 6 N 5.977157 5.175249 6.189647 3.085337 1.352499 7 N 7.665659 5.320436 5.658050 4.506243 2.188582 8 N 2.551362 5.245472 7.415605 2.764324 4.375251 9 N 9.342020 12.661489 13.163105 9.005271 10.139674 10 C 7.254614 5.837834 6.174811 4.068979 2.084573 11 C 6.630334 4.014701 5.259542 3.819858 1.343563 12 C 4.117881 2.996487 5.825909 2.421318 1.449174 13 C 4.045192 2.869706 4.882109 1.407237 2.499299 14 C 2.847116 2.994433 5.875228 2.438848 3.849289 15 C 3.697782 3.804125 5.594922 2.960309 5.057072 16 C 1.734566 4.218177 7.165837 2.938725 4.277938 17 C 1.718386 6.332797 9.531500 4.986540 5.953579 18 C 2.540037 6.338250 8.789372 4.083301 5.355067 19 C 8.187407 11.551466 12.266991 7.976772 9.148370 20 C 3.984808 7.620151 9.490114 4.756593 6.054017 21 C 4.699681 8.700252 10.839738 6.072641 7.038540 22 C 6.072288 9.922798 11.637539 6.957035 7.940388 23 C 6.758192 10.190954 11.223467 6.760753 7.982678 24 C 6.291554 9.292044 9.926818 5.609866 7.129690 25 C 4.977350 7.977262 8.988705 4.476085 6.116131 26 C 5.273585 2.369995 3.620765 2.360585 3.012929 27 C 6.427569 3.618454 2.346091 2.654440 3.657282 28 C 7.590283 4.070320 1.346332 4.037276 4.668809 29 C 7.835928 3.614001 2.350057 4.948442 5.139526 30 C 6.923992 2.343793 3.605867 4.797164 4.700769 31 C 5.610629 1.356952 4.059869 3.683418 3.672602 32 H 8.042911 6.912041 6.817600 4.792455 3.126637 33 H 6.810443 3.413771 5.071481 4.312530 2.133332 34 H 4.118737 4.772470 5.744967 0.977292 3.239717 35 H 2.847544 2.278041 6.220738 3.355054 4.117346 36 H 2.453638 7.246016 10.610097 6.049408 6.881873 37 H 4.423389 8.706384 11.363851 6.572714 7.289918 38 H 6.768911 10.780680 12.683217 7.976334 8.785475 39 H 7.115218 9.734288 9.769422 5.797227 7.455093 40 H 4.919303 7.364957 7.984201 3.631958 5.624749 41 H 6.569798 4.507247 2.584567 2.261078 3.778126 42 H 8.867532 4.502978 2.590885 5.991414 6.106869 43 H 7.360225 2.554600 4.506157 5.763608 5.426974 44 H 4.183795 2.295734 6.144384 3.359278 2.073745 45 H 3.538284 3.824617 6.766958 2.722058 2.044133 46 H 4.193671 4.642434 5.468626 2.623059 5.181052 47 H 3.433597 4.388202 6.569997 3.939739 5.961103 48 H 4.592888 3.472061 4.882122 3.366868 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445782 6.432596 0.000000 9 N 9.149270 11.237296 7.628234 0.000000 10 C 1.317533 1.358382 5.739086 9.921145 0.000000 11 C 2.200627 1.319500 5.665795 11.311902 2.087752 12 C 2.439871 3.603095 3.364721 10.017416 3.477219 13 C 3.301308 4.419148 2.967139 9.999881 4.296953 14 C 4.615488 5.900653 2.476432 10.045378 5.733944 15 C 5.743537 6.938394 3.180566 10.374778 6.788714 16 C 4.729633 6.442583 1.300667 8.885577 5.999310 17 C 6.068858 8.068081 2.302819 7.749407 7.380998 18 C 5.264229 7.382512 1.381664 6.857067 6.567403 19 C 8.224920 10.370656 6.488141 1.157405 9.082100 20 C 5.637701 7.871313 2.467401 5.383580 6.858990 21 C 6.541261 8.786149 3.729548 4.825828 7.717168 22 C 7.255361 9.500409 4.874463 3.505107 8.323663 23 C 7.174382 9.384601 5.086544 2.591374 8.151733 24 C 6.358406 8.531349 4.254271 3.505655 7.340068 25 C 5.537596 7.736016 2.876126 4.827037 6.652812 26 C 4.023024 4.375543 4.426776 11.337376 4.657876 27 C 4.395486 4.489918 5.188276 11.514702 4.783530 28 C 5.476165 5.062852 6.534211 12.830033 5.627273 29 C 6.166202 5.513891 7.205032 13.913368 6.297174 30 C 5.907482 5.417162 6.681964 13.776649 6.201948 31 C 4.903054 4.865883 5.356564 12.553374 5.429983 32 H 2.098294 2.150995 6.361546 9.625144 1.081061 33 H 3.229553 2.145934 6.159736 12.257690 3.146797 34 H 3.250239 5.039366 1.919907 8.150983 4.393017 35 H 5.092202 6.131677 3.316637 10.936949 6.147868 36 H 6.943750 8.962623 3.345273 7.701460 8.240357 37 H 6.911927 9.107101 4.065515 5.629614 8.110896 38 H 8.082941 10.306090 5.830619 3.487294 9.118318 39 H 6.613916 8.678339 4.894427 3.488331 7.476761 40 H 5.132035 7.228478 2.532331 5.639996 6.226093 41 H 4.191036 4.563723 4.939640 10.716486 4.592869 42 H 7.111554 6.237781 8.277653 14.915633 7.120143 43 H 6.700925 6.082298 7.437738 14.683276 6.967011 44 H 3.266061 3.955207 4.073760 10.944560 4.121089 45 H 2.527289 4.182737 2.756287 9.189086 3.751289 46 H 5.641324 6.969569 3.005516 9.657274 6.671862 47 H 6.641894 7.926173 3.474321 10.554206 7.748345 48 H 6.090529 6.952416 4.187081 11.338849 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391006 1.551714 0.000000 14 C 4.799085 2.544426 1.563223 0.000000 15 C 5.897808 3.918826 2.562555 1.535152 0.000000 16 C 5.462651 2.976852 2.526392 1.506938 2.481673 17 C 7.239210 4.809179 4.825259 3.916772 4.665020 18 C 6.686473 4.391026 4.274988 3.672851 4.350966 19 C 10.358498 8.947712 8.922368 8.919750 9.277924 20 C 7.391759 5.362243 5.284865 4.937152 5.489362 21 C 8.368535 6.395453 6.521916 6.142962 6.775333 22 C 9.240964 7.469335 7.586042 7.340180 7.892892 23 C 9.242373 7.658033 7.620105 7.538592 7.942900 24 C 8.367780 6.821702 6.596170 6.599911 6.886158 25 C 7.400096 5.630751 5.345077 5.240327 5.575296 26 C 3.313156 2.515603 1.525463 2.537329 2.997996 27 C 3.738883 3.583959 2.536365 3.621036 3.662654 28 C 4.396458 4.719065 3.806066 4.763654 4.651901 29 C 4.696314 5.076559 4.348409 5.118542 5.091856 30 C 4.359022 4.386288 3.844260 4.417085 4.634201 31 C 3.668926 3.103774 2.557281 3.122681 3.614925 32 H 3.131461 4.464034 5.221948 6.637956 7.639064 33 H 1.080374 2.860616 3.598063 4.874930 5.922483 34 H 4.401983 2.664057 1.930563 2.481861 3.077035 35 H 4.909912 2.738131 2.163833 1.091722 2.153310 36 H 8.162105 5.770317 5.884793 4.952559 5.661538 37 H 8.609025 6.547662 6.810581 6.305274 7.047593 38 H 10.072782 8.327281 8.545047 8.269002 8.869973 39 H 8.617806 7.278244 6.938129 7.076293 7.229246 40 H 6.859971 5.149738 4.633953 4.619292 4.804836 41 H 4.034800 3.830484 2.733434 3.865115 3.816595 42 H 5.526347 6.123512 5.431217 6.168416 6.054663 43 H 4.999498 5.062629 4.689744 5.088639 5.344965 44 H 2.720261 1.089659 2.184910 2.813078 4.225135 45 H 3.297632 1.089279 2.176735 2.737721 4.183438 46 H 6.079778 4.222639 2.784074 2.169349 1.091280 47 H 6.848220 4.710745 3.511995 2.171219 1.091845 48 H 5.884005 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027138 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254444 5.761903 10.288425 6.767350 27 C 4.877297 7.243257 6.561710 10.530333 7.377811 28 C 6.126836 8.530621 7.910375 11.865961 8.755129 29 C 6.576016 8.989334 8.553931 12.910053 9.549224 30 C 5.870151 8.219091 7.962903 12.722845 9.093088 31 C 4.531460 6.861647 6.611898 11.479229 7.764553 32 H 6.785702 7.984584 7.082744 8.880377 7.163793 33 H 5.739847 7.647298 7.230529 11.274136 8.085513 34 H 2.440573 4.189885 3.175286 7.094586 3.780697 35 H 2.120352 4.267124 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401501 40 H 3.784572 4.022158 2.686851 4.590147 2.148079 41 H 4.899744 7.145536 6.290540 9.775027 6.920300 42 H 7.639172 10.054604 9.629457 13.928012 10.619021 43 H 6.510930 8.775448 8.659523 13.611429 9.864674 44 H 3.387563 5.160649 5.010428 9.858833 6.122921 45 H 2.569588 3.956125 3.547219 8.105869 4.479191 46 H 2.769331 4.791466 4.198187 8.597371 5.102172 47 H 2.685132 4.464756 4.392195 9.447968 5.588142 48 H 3.436935 5.698757 5.407202 10.257759 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070827 9.025838 7.925233 6.718590 27 C 8.702350 9.609268 9.365982 8.151936 7.069597 28 C 10.082453 10.990681 10.724891 9.489892 8.430610 29 C 10.839060 11.846243 11.706689 10.527069 9.387258 30 C 10.316601 11.422690 11.445187 10.360507 9.133013 31 C 8.963086 10.091949 10.173926 9.140504 7.882366 32 H 7.931973 8.370504 8.093619 7.335653 6.839908 33 H 9.088239 10.046386 10.106996 9.216752 8.168255 34 H 5.105093 5.995790 5.839290 4.726797 3.539111 35 H 6.797046 8.065452 8.393847 7.543035 6.170832 36 H 2.929240 4.246300 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263752 9.056424 8.681528 7.414573 6.433133 42 H 11.915774 12.912217 12.744279 11.544230 10.425872 43 H 11.040887 12.199058 12.305125 11.267121 10.007137 44 H 7.076809 8.229022 8.539977 7.771986 6.543494 45 H 5.409918 6.503100 6.797977 6.086276 4.904955 46 H 6.455291 7.444994 7.325319 6.172284 4.940623 47 H 6.782594 7.941476 8.097261 7.135685 5.821631 48 H 7.837339 8.942417 8.944940 7.838010 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626332 5.613497 6.430424 7.190286 7.201261 33 H 3.165500 3.688664 4.093319 4.082866 3.605986 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308990 8.318912 9.601049 10.029751 9.215687 37 H 8.331529 9.142534 10.508403 11.151094 10.504478 38 H 10.046116 10.630308 12.013471 12.839000 12.368964 39 H 8.149200 8.191949 9.477371 10.607118 10.581937 40 H 5.905002 6.139367 7.478323 8.484658 8.322854 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987981 4.920355 4.975474 4.040175 45 H 3.461002 4.488555 5.708033 6.129182 5.423434 46 H 3.319642 3.649069 4.727851 5.433586 5.217395 47 H 4.007877 4.724284 5.633890 5.957081 5.405074 48 H 2.671970 3.194761 3.927383 4.236571 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466854 0.000000 33 H 3.108903 4.161388 0.000000 34 H 4.434594 5.023617 4.981145 0.000000 35 H 2.827907 7.126654 4.780200 3.483848 0.000000 36 H 7.860912 8.795485 8.574461 5.230532 5.211481 37 H 9.129053 8.393073 9.261673 5.632873 6.806447 38 H 11.022797 9.123184 10.880920 7.017992 8.931544 39 H 9.437743 7.382201 9.493425 5.012840 8.081816 40 H 7.130776 6.479352 7.590653 2.756828 5.632946 41 H 3.363415 5.279304 4.251837 3.182749 4.521277 42 H 3.383811 7.968654 4.847214 6.933353 6.052418 43 H 2.132497 7.987048 4.103277 6.554115 4.562709 44 H 2.800014 5.158782 2.677972 3.644750 2.561304 45 H 4.098947 4.602352 3.784051 2.559310 3.028773 46 H 4.242232 7.415049 6.258966 2.653782 3.060115 47 H 4.428847 8.596124 6.840302 3.881960 2.514162 48 H 3.069513 7.887982 5.750310 3.754773 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292301 4.950952 2.470218 0.000000 41 H 8.221484 8.815207 10.099825 7.351957 5.456941 42 H 11.091019 12.233350 13.910163 11.583271 9.503015 43 H 9.723183 11.144949 13.113460 11.541382 9.239356 44 H 6.056305 7.087361 9.032857 8.286867 6.107834 45 H 4.864588 5.513129 7.318927 6.656154 4.598776 46 H 5.799022 6.885483 8.468967 6.399548 4.061855 47 H 5.351724 6.963018 8.869597 7.555371 5.164389 48 H 6.691922 8.110868 9.929642 8.105658 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478751 5.974581 4.513874 0.000000 45 H 4.571389 7.186943 6.069495 1.770132 0.000000 46 H 3.490849 6.387305 6.050759 4.763304 4.411549 47 H 4.893550 6.870193 5.983271 4.909141 4.829101 48 H 3.557945 5.131635 4.544977 4.417831 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299102 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521299600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000011 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000021 0.000016 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3610 3356. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 0.000000620 0.000000238 2 9 0.000000371 0.000001104 0.000000680 3 9 -0.000000456 0.000000420 -0.000000007 4 8 -0.000000156 -0.000000086 -0.000000112 5 7 0.000000821 -0.000000047 0.000000177 6 7 0.000000768 -0.000000849 0.000000098 7 7 0.000000746 -0.000000526 0.000000464 8 7 -0.000000168 0.000000096 0.000000030 9 7 -0.000000415 -0.000002132 -0.000001070 10 6 0.000001017 -0.000000734 0.000000271 11 6 0.000000935 0.000000077 0.000000683 12 6 0.000000513 0.000000234 0.000000430 13 6 0.000000071 0.000000208 0.000000215 14 6 -0.000000198 0.000000653 0.000000037 15 6 -0.000000611 0.000000823 -0.000000062 16 6 -0.000000059 0.000000410 0.000000191 17 6 -0.000000072 0.000000277 0.000000100 18 6 -0.000000107 -0.000000036 -0.000000394 19 6 -0.000000635 -0.000001645 -0.000001141 20 6 -0.000000225 -0.000000520 -0.000000335 21 6 -0.000000130 -0.000000744 -0.000000321 22 6 -0.000000070 -0.000001148 -0.000000588 23 6 -0.000000210 -0.000001409 -0.000000721 24 6 -0.000000491 -0.000001157 -0.000000582 25 6 -0.000000446 -0.000000678 -0.000000557 26 6 0.000000022 0.000000557 0.000000305 27 6 -0.000000083 0.000000335 -0.000000004 28 6 -0.000000123 0.000000587 -0.000000025 29 6 -0.000000053 0.000000941 0.000000428 30 6 0.000000199 0.000001115 0.000000522 31 6 0.000000034 0.000001035 0.000000403 32 1 0.000001027 -0.000001160 0.000000191 33 1 0.000000945 0.000000187 0.000000764 34 1 -0.000000158 -0.000000109 -0.000000122 35 1 -0.000000021 0.000001001 0.000000361 36 1 -0.000000054 0.000000233 0.000000056 37 1 0.000000039 -0.000000536 -0.000000169 38 1 -0.000000077 -0.000001261 -0.000000525 39 1 -0.000000657 -0.000001303 -0.000000940 40 1 -0.000000539 -0.000000588 -0.000000590 41 1 -0.000000285 0.000000063 -0.000000129 42 1 -0.000000055 0.000001100 0.000000412 43 1 0.000000302 0.000001428 0.000000747 44 1 0.000000608 0.000000458 0.000000519 45 1 0.000000505 0.000000061 0.000000409 46 1 -0.000000773 0.000000559 -0.000000271 47 1 -0.000000786 0.000001043 -0.000000056 48 1 -0.000000643 0.000001043 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000088 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=-1.57D-11 R= 5.20D-01 Trust test= 5.20D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00157 0.00253 0.00301 0.00411 0.00717 Eigenvalues --- 0.00854 0.01023 0.01438 0.01535 0.01660 Eigenvalues --- 0.01823 0.01913 0.02038 0.02125 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02237 0.02242 0.02261 0.02264 0.02272 Eigenvalues --- 0.02294 0.02295 0.02302 0.02354 0.02386 Eigenvalues --- 0.02504 0.02551 0.02567 0.03219 0.04384 Eigenvalues --- 0.04678 0.04985 0.05220 0.05465 0.05531 Eigenvalues --- 0.05614 0.05996 0.06750 0.06940 0.07265 Eigenvalues --- 0.07540 0.08471 0.08557 0.09543 0.12625 Eigenvalues --- 0.15445 0.15690 0.15862 0.15968 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16023 0.16088 0.16289 0.17323 0.17596 Eigenvalues --- 0.18732 0.19476 0.21282 0.22024 0.22213 Eigenvalues --- 0.22546 0.23067 0.23370 0.23439 0.23713 Eigenvalues --- 0.24136 0.24534 0.24832 0.24985 0.24995 Eigenvalues --- 0.25125 0.25678 0.25830 0.26151 0.27345 Eigenvalues --- 0.27805 0.29516 0.29928 0.30282 0.30956 Eigenvalues --- 0.32222 0.33074 0.34037 0.34575 0.34672 Eigenvalues --- 0.34717 0.34927 0.34962 0.35105 0.35505 Eigenvalues --- 0.35541 0.35571 0.35601 0.35627 0.35640 Eigenvalues --- 0.35818 0.35944 0.36038 0.36287 0.36461 Eigenvalues --- 0.38702 0.40561 0.40714 0.42570 0.42767 Eigenvalues --- 0.43351 0.43795 0.46100 0.46281 0.46965 Eigenvalues --- 0.47093 0.47295 0.47509 0.47821 0.47887 Eigenvalues --- 0.48517 0.48671 0.50298 0.51281 0.52286 Eigenvalues --- 0.52841 0.53278 0.54010 0.56362 0.60064 Eigenvalues --- 0.65325 0.67136 1.30275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.25457570D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30189 0.69811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 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 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.438178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926423 6.673673 2 9 0 -1.989186 10.819258 2.821691 3 9 0 2.367812 9.375961 -0.054686 4 8 0 1.084457 8.418374 4.470080 5 7 0 1.125833 11.197552 5.089224 6 7 0 2.143360 10.918529 5.935414 7 7 0 2.702019 12.623213 4.566712 8 7 0 -0.492368 7.381517 6.489990 9 7 0 3.769348 4.254697 11.990056 10 6 0 3.060315 11.796706 5.583428 11 6 0 1.480097 12.213172 4.284129 12 6 0 -0.101811 10.427953 5.115951 13 6 0 -0.055074 9.191353 4.179760 14 6 0 -1.351210 8.339297 4.373916 15 6 0 -1.369020 7.117978 3.443994 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193867 7.228644 8.034173 18 6 0 -0.874553 7.012709 7.765494 19 6 0 2.985409 4.722489 11.278582 20 6 0 0.121004 6.429782 8.682259 21 6 0 -0.114481 6.371307 10.060174 22 6 0 0.818209 5.809998 10.914141 23 6 0 2.013890 5.301822 10.397224 24 6 0 2.264415 5.361851 9.023745 25 6 0 1.322471 5.922337 8.177963 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179053 9.294859 1.966309 28 6 0 1.283541 9.734262 0.658467 29 6 0 0.320780 10.524761 0.057938 30 6 0 -0.791020 10.885646 0.808396 31 6 0 -0.892833 10.445730 2.114721 32 1 0 4.018906 11.848095 6.080574 33 1 0 0.824956 12.618493 3.526691 34 1 0 0.912618 7.973317 5.323014 35 1 0 -2.207694 8.974840 4.140723 36 1 0 -2.744135 7.002844 8.934781 37 1 0 -1.027575 6.782061 10.475292 38 1 0 0.628866 5.770775 11.980389 39 1 0 3.191688 4.967668 8.624578 40 1 0 1.511232 5.963510 7.112514 41 1 0 1.954040 8.677389 2.399041 42 1 0 0.441163 10.847259 -0.969011 43 1 0 -1.579465 11.502616 0.394526 44 1 0 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6.332801 9.531502 4.986544 5.953602 18 C 2.540037 6.338249 8.789374 4.083303 5.355079 19 C 8.187407 11.551458 12.266995 7.976771 9.148367 20 C 3.984808 7.620148 9.490117 4.756594 6.054025 21 C 4.699680 8.700254 10.839746 6.072650 7.038563 22 C 6.072287 9.922797 11.637548 6.957042 7.940406 23 C 6.758193 10.190948 11.223470 6.760753 7.982678 24 C 6.291555 9.292033 9.926815 5.609857 7.129673 25 C 4.977351 7.977252 8.988701 4.476074 6.116116 26 C 5.273590 2.369995 3.620765 2.360584 3.012922 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070320 1.346332 4.037275 4.668800 29 C 7.835931 3.614001 2.350057 4.948441 5.139513 30 C 6.923996 2.343793 3.605867 4.797163 4.700755 31 C 5.610635 1.356952 4.059869 3.683418 3.672589 32 H 8.042956 6.912019 6.817549 4.792460 3.126637 33 H 6.810442 3.413747 5.071555 4.312577 2.133332 34 H 4.118743 4.772470 5.744968 0.977292 3.239724 35 H 2.847545 2.278040 6.220740 3.355054 4.117341 36 H 2.453638 7.246021 10.610099 6.049413 6.881900 37 H 4.423388 8.706392 11.363864 6.572729 7.289956 38 H 6.768910 10.780683 12.683229 7.976345 8.785502 39 H 7.115219 9.734273 9.769414 5.797210 7.455062 40 H 4.919306 7.364942 7.984190 3.631934 5.624716 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867534 4.502978 2.590885 5.991413 6.106856 43 H 7.360229 2.554600 4.506157 5.763608 5.426959 44 H 4.183803 2.295736 6.144390 3.359279 2.073743 45 H 3.538314 3.824624 6.766955 2.722055 2.044134 46 H 4.193659 4.642430 5.468624 2.623059 5.181059 47 H 3.433576 4.388198 6.569999 3.939740 5.961105 48 H 4.592876 3.472055 4.882125 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432610 0.000000 9 N 9.149273 11.237317 7.628234 0.000000 10 C 1.317533 1.358382 5.739102 9.921165 0.000000 11 C 2.200627 1.319500 5.665803 11.311910 2.087752 12 C 2.439872 3.603095 3.364712 10.017399 3.477220 13 C 3.301299 4.419158 2.967136 9.999876 4.296952 14 C 4.615489 5.900659 2.476433 10.045380 5.733947 15 C 5.743534 6.938406 3.180576 10.374796 6.788717 16 C 4.729651 6.442597 1.300667 8.885578 5.999328 17 C 6.068903 8.068108 2.302819 7.749407 7.381041 18 C 5.264259 7.382535 1.381664 6.857067 6.567436 19 C 8.224926 10.370677 6.488141 1.157405 9.082121 20 C 5.637724 7.871337 2.467401 5.383580 6.859021 21 C 6.541309 8.786189 3.729549 4.825828 7.717223 22 C 7.255401 9.500447 4.874464 3.505107 8.323713 23 C 7.174393 9.384623 5.086545 2.591374 8.151757 24 C 6.358389 8.531355 4.254271 3.505655 7.340067 25 C 5.537582 7.736021 2.876125 4.827037 6.652812 26 C 4.022999 4.375543 4.426775 11.337372 4.657857 27 C 4.395451 4.489929 5.188276 11.514702 4.783506 28 C 5.476125 5.062854 6.534211 12.830034 5.627240 29 C 6.166164 5.513878 7.205032 13.913367 6.297138 30 C 5.907451 5.417140 6.681962 13.776646 6.201915 31 C 4.903030 4.865866 5.356561 12.553369 5.429958 32 H 2.098294 2.150995 6.361567 9.625173 1.081061 33 H 3.229553 2.145934 6.159740 12.257695 3.146797 34 H 3.250236 5.039393 1.919907 8.150981 4.393030 35 H 5.092201 6.131669 3.316636 10.936947 6.147864 36 H 6.943803 8.962654 3.345273 7.701460 8.240407 37 H 6.911996 9.107153 4.065517 5.629614 8.110970 38 H 8.082994 10.306137 5.830620 3.487293 9.118382 39 H 6.613876 8.678331 4.894426 3.488332 7.476738 40 H 5.131994 7.228466 2.532329 5.639995 6.226068 41 H 4.191001 4.563748 4.939641 10.716488 4.592853 42 H 7.111515 6.237765 8.277653 14.915633 7.120103 43 H 6.700897 6.082268 7.437736 14.683271 6.966976 44 H 3.266066 3.955199 4.073743 10.944536 4.121089 45 H 2.527300 4.182736 2.756276 9.189060 3.751295 46 H 5.641322 6.969591 3.005530 9.657299 6.671871 47 H 6.641895 7.926183 3.474332 10.554228 7.748350 48 H 6.090518 6.952424 4.187090 11.338868 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551715 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506939 2.481673 17 C 7.239224 4.809189 4.825263 3.916772 4.665015 18 C 6.686485 4.391024 4.274988 3.672852 4.350970 19 C 10.358507 8.947696 8.922363 8.919752 9.277941 20 C 7.391771 5.362235 5.284863 4.937153 5.489372 21 C 8.368557 6.395457 6.521921 6.142964 6.775339 22 C 9.240984 7.469334 7.586045 7.340183 7.892901 23 C 9.242382 7.658019 7.620101 7.538594 7.942916 24 C 8.367778 6.821676 6.596159 6.599912 6.886179 25 C 7.400093 5.630725 5.345065 5.240328 5.575315 26 C 3.313170 2.515603 1.525463 2.537329 2.997995 27 C 3.738912 3.583959 2.536365 3.621036 3.662655 28 C 4.396482 4.719064 3.806066 4.763654 4.651901 29 C 4.696322 5.076559 4.348409 5.118542 5.091853 30 C 4.359016 4.386288 3.844260 4.417085 4.634197 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221943 6.637959 7.639065 33 H 1.080374 2.860613 3.598088 4.874937 5.922502 34 H 4.402009 2.664053 1.930563 2.481864 3.077044 35 H 4.909904 2.738129 2.163833 1.091722 2.153310 36 H 8.162121 5.770330 5.884798 4.952559 5.661531 37 H 8.609058 6.547679 6.810593 6.305277 7.047594 38 H 10.072809 8.327286 8.545054 8.269005 8.869980 39 H 8.617794 7.278208 6.938112 7.076294 7.229270 40 H 6.859956 5.149701 4.633933 4.619292 4.804861 41 H 4.034841 3.830483 2.733434 3.865116 3.816598 42 H 5.526354 6.123513 5.431217 6.168415 6.054661 43 H 4.999482 5.062630 4.689744 5.088638 5.344960 44 H 2.720249 1.089659 2.184909 2.813069 4.225128 45 H 3.297627 1.089279 2.176735 2.737726 4.183442 46 H 6.079802 4.222639 2.784074 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288422 6.767349 27 C 4.877298 7.243260 6.561711 10.530333 7.377812 28 C 6.126836 8.530623 7.910376 11.865962 8.755130 29 C 6.576016 8.989336 8.553932 12.910053 9.549224 30 C 5.870152 8.219093 7.962903 12.722842 9.093087 31 C 4.531460 6.861651 6.611899 11.479225 7.764551 32 H 6.785723 7.984638 7.082785 8.880409 7.163834 33 H 5.739849 7.647298 7.230532 11.274141 8.085516 34 H 2.440576 4.189890 3.175288 7.094584 3.780698 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673275 3.401500 40 H 3.784571 4.022161 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775029 6.920302 42 H 7.639173 10.054605 9.629458 13.928012 10.619021 43 H 6.510931 8.775451 8.659523 13.611424 9.864672 44 H 3.387555 5.160648 5.010417 9.858810 6.122905 45 H 2.569595 3.956142 3.547218 8.105844 4.479179 46 H 2.769332 4.791462 4.198195 8.597395 5.102186 47 H 2.685131 4.464746 4.392199 9.447989 5.588153 48 H 3.436935 5.698753 5.407207 10.257777 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025836 7.925225 6.718581 27 C 8.702358 9.609275 9.365982 8.151930 7.069591 28 C 10.082461 10.990688 10.724892 9.489887 8.430604 29 C 10.839066 11.846247 11.706689 10.527063 9.387252 30 C 10.316606 11.422692 11.445184 10.360499 9.133005 31 C 8.963090 10.091951 10.173922 9.140495 7.882357 32 H 7.932043 8.370570 8.093655 7.335656 6.839913 33 H 9.088249 10.046396 10.107001 9.216751 8.168252 34 H 5.105100 5.995795 5.839289 4.726787 3.539100 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929237 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263761 9.056432 8.681530 7.414568 6.433127 42 H 11.915780 12.912222 12.744279 11.544225 10.425866 43 H 11.040890 12.199059 12.305122 11.267113 10.007129 44 H 7.076803 8.229011 8.539955 7.771955 6.543464 45 H 5.409921 6.503094 6.797955 6.086241 4.904922 46 H 6.455301 7.445009 7.325341 6.172311 4.940648 47 H 6.782597 7.941484 8.097280 7.135712 5.821657 48 H 7.837345 8.942427 8.944956 7.838030 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626307 5.613462 6.430377 7.190237 7.201220 33 H 3.165538 3.688728 4.093384 4.082910 3.606004 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.308994 8.318915 9.601051 10.029753 9.215690 37 H 8.331540 9.142546 10.508415 11.151105 10.504487 38 H 10.046123 10.630318 12.013481 12.839008 12.368969 39 H 8.149187 8.191937 9.477361 10.607108 10.581925 40 H 5.904986 6.139353 7.478310 8.484647 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708031 6.129183 5.423437 46 H 3.319640 3.649067 4.727848 5.433581 5.217390 47 H 4.007877 4.724285 5.633890 5.957079 5.405071 48 H 2.671970 3.194764 3.927384 4.236569 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466823 0.000000 33 H 3.108915 4.161388 0.000000 34 H 4.434594 5.023627 4.981176 0.000000 35 H 2.827907 7.126651 4.780188 3.483850 0.000000 36 H 7.860916 8.795549 8.574460 5.230538 5.211480 37 H 9.129062 8.393165 9.261688 5.632886 6.806447 38 H 11.022802 9.123267 10.880933 7.018001 8.931543 39 H 9.437729 7.382176 9.493419 5.012825 8.081813 40 H 7.130762 6.479326 7.590645 2.756804 5.632944 41 H 3.363415 5.279274 4.251908 3.182750 4.521279 42 H 3.383811 7.968600 4.847257 6.933354 6.052419 43 H 2.132497 7.987006 4.103276 6.554115 4.562709 44 H 2.800019 5.158784 2.677951 3.644744 2.561292 45 H 4.098950 4.602361 3.784041 2.559300 3.028778 46 H 4.242227 7.415055 6.258999 2.653794 3.060115 47 H 4.428845 8.596129 6.840313 3.881969 2.514162 48 H 3.069509 7.887974 5.750333 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815221 10.099837 7.351946 5.456926 42 H 11.091021 12.233360 13.910172 11.583261 9.503005 43 H 9.723187 11.144957 13.113464 11.541370 9.239343 44 H 6.056307 7.087366 9.032852 8.286829 6.107795 45 H 4.864609 5.513148 7.318929 6.656109 4.598730 46 H 5.799016 6.885488 8.468979 6.399580 4.061888 47 H 5.351711 6.963011 8.869601 7.555405 5.164424 48 H 6.691915 8.110870 9.929650 8.105683 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974588 4.513880 0.000000 45 H 4.571384 7.186943 6.069499 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763298 4.411552 47 H 4.893553 6.870191 5.983267 4.909132 4.829106 48 H 3.557951 5.131632 4.544971 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516324306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000010 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3495 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3245 380. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000000703 0.000000198 2 9 0.000000343 0.000001097 0.000000654 3 9 -0.000000352 0.000000407 -0.000000094 4 8 -0.000000164 -0.000000040 -0.000000023 5 7 0.000000516 -0.000000083 0.000000654 6 7 0.000000775 -0.000000575 0.000000060 7 7 0.000001134 -0.000000340 0.000000683 8 7 -0.000000177 0.000000010 -0.000000172 9 7 -0.000000454 -0.000002125 -0.000001111 10 6 0.000000886 -0.000000828 0.000000285 11 6 0.000001034 -0.000000398 0.000000229 12 6 0.000000455 0.000000123 0.000000417 13 6 0.000000080 0.000000513 0.000000069 14 6 -0.000000189 0.000000603 0.000000225 15 6 -0.000000573 0.000000854 -0.000000055 16 6 -0.000000360 0.000000566 -0.000000038 17 6 -0.000000122 0.000000261 0.000000072 18 6 -0.000000178 -0.000000089 -0.000000031 19 6 -0.000000479 -0.000001723 -0.000001018 20 6 -0.000000221 -0.000000513 -0.000000325 21 6 -0.000000078 -0.000000667 -0.000000309 22 6 -0.000000070 -0.000001131 -0.000000556 23 6 -0.000000383 -0.000001336 -0.000000716 24 6 -0.000000503 -0.000001176 -0.000000722 25 6 -0.000000411 -0.000000794 -0.000000566 26 6 0.000000018 0.000000527 0.000000192 27 6 -0.000000273 0.000000413 0.000000110 28 6 -0.000000149 0.000000543 0.000000170 29 6 -0.000000039 0.000000965 0.000000306 30 6 0.000000097 0.000001143 0.000000566 31 6 0.000000286 0.000000865 0.000000576 32 1 0.000000974 -0.000001117 0.000000176 33 1 0.000000887 0.000000236 0.000000601 34 1 -0.000000139 -0.000000122 -0.000000191 35 1 -0.000000016 0.000000922 0.000000352 36 1 -0.000000023 0.000000237 0.000000075 37 1 0.000000054 -0.000000485 -0.000000166 38 1 -0.000000050 -0.000001222 -0.000000535 39 1 -0.000000655 -0.000001359 -0.000000939 40 1 -0.000000545 -0.000000612 -0.000000602 41 1 -0.000000294 0.000000103 -0.000000166 42 1 -0.000000055 0.000001110 0.000000379 43 1 0.000000267 0.000001434 0.000000717 44 1 0.000000668 0.000000469 0.000000592 45 1 0.000000546 0.000000030 0.000000308 46 1 -0.000000788 0.000000553 -0.000000280 47 1 -0.000000764 0.000001042 -0.000000069 48 1 -0.000000638 0.000001010 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000045 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= 2.09D-11 DEPred=-7.44D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00230 0.00289 0.00315 0.00413 0.00670 Eigenvalues --- 0.00857 0.01023 0.01417 0.01534 0.01650 Eigenvalues --- 0.01822 0.01915 0.02052 0.02123 0.02125 Eigenvalues --- 0.02177 0.02189 0.02217 0.02223 0.02232 Eigenvalues --- 0.02237 0.02240 0.02261 0.02264 0.02271 Eigenvalues --- 0.02285 0.02295 0.02305 0.02345 0.02386 Eigenvalues --- 0.02499 0.02550 0.02582 0.03209 0.04382 Eigenvalues --- 0.04672 0.04952 0.05201 0.05465 0.05522 Eigenvalues --- 0.05615 0.05999 0.06741 0.06874 0.07109 Eigenvalues --- 0.07350 0.08426 0.08559 0.09532 0.12666 Eigenvalues --- 0.15184 0.15616 0.15849 0.15971 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16022 0.16088 0.16267 0.17289 0.17373 Eigenvalues --- 0.18747 0.19411 0.21293 0.22017 0.22158 Eigenvalues --- 0.22739 0.23124 0.23282 0.23342 0.23708 Eigenvalues --- 0.24128 0.24578 0.24836 0.24985 0.24997 Eigenvalues --- 0.25126 0.25624 0.25816 0.26127 0.26983 Eigenvalues --- 0.27827 0.29506 0.29781 0.30218 0.31032 Eigenvalues --- 0.32088 0.33091 0.34004 0.34560 0.34656 Eigenvalues --- 0.34711 0.34873 0.34950 0.35113 0.35505 Eigenvalues --- 0.35538 0.35572 0.35597 0.35618 0.35643 Eigenvalues --- 0.35814 0.35951 0.36027 0.36276 0.36426 Eigenvalues --- 0.38468 0.40451 0.40900 0.42562 0.42755 Eigenvalues --- 0.43316 0.43631 0.46087 0.46219 0.46975 Eigenvalues --- 0.47048 0.47292 0.47528 0.47735 0.47943 Eigenvalues --- 0.48479 0.48668 0.50219 0.51188 0.52261 Eigenvalues --- 0.52820 0.53308 0.54023 0.56331 0.60003 Eigenvalues --- 0.64915 0.67020 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.88682065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.296788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926426 6.673674 2 9 0 -1.989189 10.819255 2.821689 3 9 0 2.367812 9.375962 -0.054685 4 8 0 1.084456 8.418378 4.470082 5 7 0 1.125830 11.197552 5.089226 6 7 0 2.143350 10.918531 5.935426 7 7 0 2.702024 12.623207 4.566720 8 7 0 -0.492368 7.381517 6.489989 9 7 0 3.769351 4.254695 11.990051 10 6 0 3.060310 11.796705 5.583444 11 6 0 1.480104 12.213164 4.284127 12 6 0 -0.101815 10.427955 5.115949 13 6 0 -0.055076 9.191355 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369018 7.117977 3.443994 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193866 7.228647 8.034174 18 6 0 -0.874552 7.012711 7.765494 19 6 0 2.985411 4.722488 11.278578 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114477 6.371313 10.060173 22 6 0 0.818214 5.810003 10.914140 23 6 0 2.013892 5.301822 10.397221 24 6 0 2.264414 5.361846 9.023741 25 6 0 1.322469 5.922333 8.177960 26 6 0 0.069884 9.649342 2.730045 27 6 0 1.179053 9.294860 1.966309 28 6 0 1.283541 9.734262 0.658467 29 6 0 0.320778 10.524759 0.057936 30 6 0 -0.791022 10.885643 0.808394 31 6 0 -0.892835 10.445729 2.114720 32 1 0 4.018897 11.848096 6.080598 33 1 0 0.824971 12.618482 3.526680 34 1 0 0.912617 7.973320 5.323015 35 1 0 -2.207695 8.974839 4.140721 36 1 0 -2.744133 7.002848 8.934782 37 1 0 -1.027568 6.782071 10.475293 38 1 0 0.628874 5.770783 11.980388 39 1 0 3.191684 4.967659 8.624573 40 1 0 1.511228 5.963503 7.112510 41 1 0 1.954040 8.677391 2.399042 42 1 0 0.441162 10.847256 -0.969013 43 1 0 -1.579468 11.502613 0.394523 44 1 0 -0.929760 11.081039 4.841459 45 1 0 -0.239958 10.104692 6.146942 46 1 0 -0.486921 6.499188 3.616896 47 1 0 -2.260028 6.514182 3.627459 48 1 0 -1.377306 7.427938 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482048 3.871457 5.596475 2.847607 0.000000 6 N 5.977189 5.175239 6.189615 3.085329 1.352499 7 N 7.665678 5.320419 5.658064 4.506268 2.188582 8 N 2.551362 5.245468 7.415605 2.764322 4.375251 9 N 9.342020 12.661481 13.163106 9.005268 10.139667 10 C 7.254643 5.837819 6.174791 4.068988 2.084573 11 C 6.630347 4.014686 5.259566 3.819885 1.343563 12 C 4.117897 2.996486 5.825908 2.421319 1.449174 13 C 4.045198 2.869705 4.882108 1.407237 2.499300 14 C 2.847116 2.994431 5.875228 2.438847 3.849290 15 C 3.697771 3.804121 5.594922 2.960310 5.057074 16 C 1.734566 4.218178 7.165837 2.938725 4.277944 17 C 1.718386 6.332800 9.531501 4.986543 5.953597 18 C 2.540037 6.338249 8.789373 4.083302 5.355076 19 C 8.187407 11.551458 12.266992 7.976769 9.148364 20 C 3.984808 7.620148 9.490115 4.756592 6.054021 21 C 4.699681 8.700253 10.839743 6.072647 7.038556 22 C 6.072287 9.922796 11.637544 6.957038 7.940399 23 C 6.758193 10.190948 11.223467 6.760751 7.982675 24 C 6.291555 9.292034 9.926814 5.609857 7.129673 25 C 4.977350 7.977253 8.988700 4.476075 6.116116 26 C 5.273590 2.369995 3.620765 2.360585 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037275 4.668803 29 C 7.835930 3.614001 2.350057 4.948442 5.139517 30 C 6.923995 2.343793 3.605867 4.797164 4.700759 31 C 5.610634 1.356952 4.059869 3.683418 3.672593 32 H 8.042945 6.912025 6.817568 4.792460 3.126637 33 H 6.810446 3.413755 5.071536 4.312565 2.133332 34 H 4.118741 4.772469 5.744968 0.977292 3.239721 35 H 2.847546 2.278040 6.220739 3.355054 4.117342 36 H 2.453638 7.246021 10.610098 6.049411 6.881894 37 H 4.423388 8.706390 11.363860 6.572724 7.289946 38 H 6.768910 10.780681 12.683225 7.976340 8.785493 39 H 7.115219 9.734274 9.769413 5.797212 7.455066 40 H 4.919304 7.364944 7.984191 3.631938 5.624721 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106860 43 H 7.360229 2.554600 4.506157 5.763608 5.426964 44 H 4.183805 2.295734 6.144388 3.359279 2.073744 45 H 3.538308 3.824621 6.766956 2.722056 2.044134 46 H 4.193661 4.642429 5.468623 2.623060 5.181057 47 H 3.433579 4.388198 6.569998 3.939740 5.961104 48 H 4.592878 3.472055 4.882124 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432605 0.000000 9 N 9.149266 11.237305 7.628234 0.000000 10 C 1.317533 1.358382 5.739096 9.921152 0.000000 11 C 2.200627 1.319500 5.665800 11.311903 2.087752 12 C 2.439872 3.603095 3.364714 10.017402 3.477220 13 C 3.301300 4.419157 2.967136 9.999875 4.296953 14 C 4.615488 5.900659 2.476433 10.045379 5.733947 15 C 5.743534 6.938405 3.180574 10.374792 6.788718 16 C 4.729645 6.442594 1.300667 8.885578 5.999323 17 C 6.068891 8.068101 2.302819 7.749407 7.381030 18 C 5.264249 7.382528 1.381664 6.857067 6.567425 19 C 8.224919 10.370665 6.488141 1.157405 9.082109 20 C 5.637715 7.871328 2.467401 5.383580 6.859009 21 C 6.541294 8.786176 3.729549 4.825828 7.717205 22 C 7.255387 9.500433 4.874464 3.505107 8.323696 23 C 7.174385 9.384612 5.086545 2.591374 8.151745 24 C 6.358388 8.531348 4.254271 3.505655 7.340061 25 C 5.537581 7.736016 2.876126 4.827037 6.652807 26 C 4.023005 4.375547 4.426774 11.337371 4.657864 27 C 4.395460 4.489930 5.188275 11.514700 4.783515 28 C 5.476135 5.062859 6.534210 12.830031 5.627252 29 C 6.166175 5.513887 7.205031 13.913365 6.297151 30 C 5.907460 5.417150 6.681962 13.776644 6.201926 31 C 4.903036 4.865874 5.356561 12.553368 5.429966 32 H 2.098294 2.150995 6.361559 9.625157 1.081061 33 H 3.229553 2.145934 6.159738 12.257689 3.146797 34 H 3.250234 5.039386 1.919906 8.150979 4.393026 35 H 5.092200 6.131672 3.316636 10.936947 6.147865 36 H 6.943790 8.962647 3.345273 7.701460 8.240394 37 H 6.911977 9.107138 4.065517 5.629614 8.110948 38 H 8.082977 10.306121 5.830620 3.487293 9.118361 39 H 6.613879 8.678327 4.894426 3.488332 7.476737 40 H 5.131999 7.228465 2.532330 5.639995 6.226070 41 H 4.191009 4.563745 4.939640 10.716485 4.592860 42 H 7.111526 6.237775 8.277652 14.915631 7.120118 43 H 6.700905 6.082280 7.437736 14.683271 6.966988 44 H 3.266065 3.955201 4.073748 10.944541 4.121088 45 H 2.527297 4.182735 2.756279 9.189066 3.751293 46 H 5.641321 6.969588 3.005528 9.657294 6.671869 47 H 6.641894 7.926182 3.474330 10.554224 7.748350 48 H 6.090520 6.952424 4.187089 11.338864 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239222 4.809188 4.825263 3.916772 4.665016 18 C 6.686482 4.391025 4.274988 3.672852 4.350970 19 C 10.358500 8.947698 8.922363 8.919751 9.277938 20 C 7.391766 5.362237 5.284863 4.937153 5.489370 21 C 8.368550 6.395456 6.521920 6.142964 6.775338 22 C 9.240976 7.469334 7.586044 7.340182 7.892899 23 C 9.242375 7.658021 7.620100 7.538593 7.942913 24 C 8.367774 6.821681 6.596160 6.599912 6.886175 25 C 7.400091 5.630730 5.345067 5.240328 5.575312 26 C 3.313167 2.515603 1.525463 2.537329 2.997995 27 C 3.738905 3.583959 2.536365 3.621036 3.662655 28 C 4.396476 4.719064 3.806066 4.763654 4.651900 29 C 4.696322 5.076559 4.348408 5.118541 5.091853 30 C 4.359019 4.386288 3.844260 4.417084 4.634197 31 C 3.668923 3.103773 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860614 3.598082 4.874936 5.922498 34 H 4.402001 2.664054 1.930563 2.481864 3.077043 35 H 4.909907 2.738129 2.163833 1.091722 2.153310 36 H 8.162119 5.770329 5.884797 4.952559 5.661533 37 H 8.609049 6.547675 6.810590 6.305276 7.047594 38 H 10.072800 8.327285 8.545051 8.269004 8.869979 39 H 8.617791 7.278215 6.938114 7.076293 7.229265 40 H 6.859955 5.149708 4.633936 4.619291 4.804856 41 H 4.034830 3.830483 2.733434 3.865115 3.816598 42 H 5.526354 6.123512 5.431217 6.168415 6.054660 43 H 4.999488 5.062629 4.689744 5.088637 5.344960 44 H 2.720252 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737724 4.183441 46 H 6.079796 4.222640 2.784074 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884014 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767348 27 C 4.877297 7.243259 6.561710 10.530330 7.377811 28 C 6.126836 8.530622 7.910375 11.865959 8.755129 29 C 6.576016 8.989336 8.553931 12.910051 9.549223 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479224 7.764551 32 H 6.785717 7.984622 7.082772 8.880392 7.163819 33 H 5.739850 7.647300 7.230531 11.274136 8.085514 34 H 2.440575 4.189888 3.175287 7.094583 3.780696 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290540 9.775026 6.920300 42 H 7.639172 10.054605 9.629457 13.928010 10.619020 43 H 6.510930 8.775451 8.659522 13.611424 9.864672 44 H 3.387558 5.160651 5.010421 9.858815 6.122909 45 H 2.569593 3.956139 3.547219 8.105850 4.479182 46 H 2.769332 4.791463 4.198193 8.597390 5.102184 47 H 2.685131 4.464748 4.392199 9.447985 5.588151 48 H 3.436934 5.698754 5.407206 10.257773 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025834 7.925225 6.718582 27 C 8.702355 9.609272 9.365980 8.151929 7.069590 28 C 10.082458 10.990685 10.724890 9.489886 8.430604 29 C 10.839064 11.846245 11.706687 10.527062 9.387251 30 C 10.316604 11.422691 11.445183 10.360499 9.133006 31 C 8.963088 10.091949 10.173921 9.140496 7.882358 32 H 7.932021 8.370547 8.093638 7.335648 6.839906 33 H 9.088246 10.046392 10.106997 9.216747 8.168250 34 H 5.105097 5.995792 5.839287 4.726787 3.539101 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263758 9.056429 8.681527 7.414567 6.433126 42 H 11.915777 12.912219 12.744277 11.544224 10.425866 43 H 11.040889 12.199058 12.305121 11.267113 10.007130 44 H 7.076806 8.229015 8.539961 7.771962 6.543472 45 H 5.409921 6.503096 6.797961 6.086249 4.904930 46 H 6.455299 7.445006 7.325337 6.172306 4.940643 47 H 6.782597 7.941484 8.097277 7.135707 5.821652 48 H 7.837344 8.942425 8.944953 7.838026 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626316 5.613475 6.430394 7.190254 7.201234 33 H 3.165529 3.688712 4.093368 4.082900 3.606001 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094208 36 H 7.308993 8.318914 9.601051 10.029753 9.215689 37 H 8.331537 9.142543 10.508412 11.151102 10.504484 38 H 10.046120 10.630314 12.013477 12.839005 12.368967 39 H 8.149188 8.191937 9.477360 10.607107 10.581925 40 H 5.904988 6.139354 7.478311 8.484647 8.322842 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920359 4.975478 4.040179 45 H 3.461001 4.488553 5.708032 6.129182 5.423436 46 H 3.319640 3.649067 4.727847 5.433580 5.217390 47 H 4.007876 4.724285 5.633889 5.957078 5.405070 48 H 2.671969 3.194763 3.927383 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466833 0.000000 33 H 3.108914 4.161388 0.000000 34 H 4.434594 5.023623 4.981167 0.000000 35 H 2.827907 7.126652 4.780193 3.483849 0.000000 36 H 7.860916 8.795531 8.574463 5.230536 5.211481 37 H 9.129060 8.393137 9.261685 5.632882 6.806447 38 H 11.022800 9.123240 10.880928 7.017997 8.931543 39 H 9.437730 7.382175 9.493415 5.012826 8.081814 40 H 7.130763 6.479327 7.590644 2.756808 5.632944 41 H 3.363415 5.279286 4.251889 3.182750 4.521279 42 H 3.383811 7.968619 4.847247 6.933354 6.052419 43 H 2.132497 7.987020 4.103278 6.554115 4.562709 44 H 2.800016 5.158783 2.677957 3.644745 2.561295 45 H 4.098948 4.602358 3.784044 2.559303 3.028776 46 H 4.242227 7.415055 6.258990 2.653793 3.060115 47 H 4.428844 8.596129 6.840311 3.881968 2.514162 48 H 3.069509 7.887978 5.750327 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292301 4.950951 2.470217 0.000000 41 H 8.221486 8.815217 10.099833 7.351946 5.456927 42 H 11.091021 12.233357 13.910169 11.583261 9.503005 43 H 9.723186 11.144955 13.113462 11.541370 9.239344 44 H 6.056310 7.087367 9.032854 8.286837 6.107804 45 H 4.864605 5.513144 7.318929 6.656119 4.598741 46 H 5.799017 6.885487 8.468977 6.399574 4.061881 47 H 5.351713 6.963014 8.869601 7.555399 5.164417 48 H 6.691916 8.110870 9.929649 8.105677 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974585 4.513877 0.000000 45 H 4.571386 7.186943 6.069497 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763300 4.411552 47 H 4.893552 6.870190 5.983267 4.909135 4.829104 48 H 3.557950 5.131631 4.544970 4.417825 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518489427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3118 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000706 0.000000248 2 9 0.000000341 0.000001127 0.000000637 3 9 -0.000000376 0.000000407 -0.000000072 4 8 -0.000000157 -0.000000045 -0.000000129 5 7 0.000000854 -0.000000315 0.000000166 6 7 0.000000669 -0.000000502 0.000000342 7 7 0.000001129 -0.000000668 0.000000268 8 7 -0.000000167 0.000000053 -0.000000077 9 7 -0.000000556 -0.000002059 -0.000001194 10 6 0.000000881 -0.000000803 0.000000281 11 6 0.000000727 0.000000223 0.000000861 12 6 0.000000511 0.000000097 0.000000350 13 6 0.000000047 0.000000377 0.000000168 14 6 -0.000000169 0.000000611 0.000000176 15 6 -0.000000610 0.000000843 -0.000000053 16 6 -0.000000196 0.000000462 0.000000093 17 6 -0.000000090 0.000000252 0.000000032 18 6 -0.000000158 -0.000000083 -0.000000150 19 6 -0.000000193 -0.000001902 -0.000000763 20 6 -0.000000224 -0.000000507 -0.000000324 21 6 -0.000000111 -0.000000687 -0.000000377 22 6 -0.000000258 -0.000001067 -0.000000515 23 6 -0.000000428 -0.000001297 -0.000000799 24 6 -0.000000483 -0.000001136 -0.000000885 25 6 -0.000000442 -0.000000736 -0.000000574 26 6 0.000000031 0.000000529 0.000000241 27 6 -0.000000164 0.000000372 0.000000034 28 6 -0.000000182 0.000000572 0.000000122 29 6 -0.000000033 0.000000963 0.000000348 30 6 0.000000152 0.000001139 0.000000537 31 6 0.000000157 0.000000939 0.000000478 32 1 0.000001011 -0.000001156 0.000000154 33 1 0.000000925 0.000000225 0.000000696 34 1 -0.000000178 -0.000000125 -0.000000170 35 1 -0.000000017 0.000000944 0.000000355 36 1 -0.000000038 0.000000241 0.000000067 37 1 0.000000061 -0.000000522 -0.000000161 38 1 -0.000000052 -0.000001253 -0.000000498 39 1 -0.000000618 -0.000001349 -0.000000930 40 1 -0.000000528 -0.000000605 -0.000000568 41 1 -0.000000291 0.000000083 -0.000000151 42 1 -0.000000057 0.000001103 0.000000403 43 1 0.000000280 0.000001431 0.000000734 44 1 0.000000662 0.000000464 0.000000596 45 1 0.000000536 0.000000050 0.000000351 46 1 -0.000000767 0.000000551 -0.000000269 47 1 -0.000000764 0.000001039 -0.000000072 48 1 -0.000000641 0.000001014 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000050 Search for a local minimum. Step number 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= -5.41D-11 DEPred=-7.30D-12 R= 7.42D+00 Trust test= 7.42D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00204 0.00242 0.00300 0.00414 0.00701 Eigenvalues --- 0.00854 0.01020 0.01440 0.01531 0.01653 Eigenvalues --- 0.01822 0.01913 0.02044 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02232 Eigenvalues --- 0.02237 0.02239 0.02262 0.02264 0.02271 Eigenvalues --- 0.02292 0.02295 0.02302 0.02358 0.02417 Eigenvalues --- 0.02498 0.02550 0.02577 0.03214 0.04396 Eigenvalues --- 0.04677 0.04959 0.05211 0.05461 0.05525 Eigenvalues --- 0.05611 0.06000 0.06748 0.06929 0.07282 Eigenvalues --- 0.07413 0.08460 0.08554 0.09536 0.12629 Eigenvalues --- 0.15240 0.15695 0.15857 0.15970 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16022 0.16092 0.16263 0.17322 0.17443 Eigenvalues --- 0.18731 0.19445 0.21307 0.22022 0.22240 Eigenvalues --- 0.22664 0.23091 0.23343 0.23366 0.23715 Eigenvalues --- 0.24124 0.24551 0.24837 0.24983 0.24995 Eigenvalues --- 0.25115 0.25617 0.25825 0.26134 0.27328 Eigenvalues --- 0.27876 0.29515 0.29912 0.30248 0.31057 Eigenvalues --- 0.32202 0.33104 0.34007 0.34568 0.34660 Eigenvalues --- 0.34717 0.34893 0.34960 0.35111 0.35507 Eigenvalues --- 0.35540 0.35571 0.35593 0.35615 0.35646 Eigenvalues --- 0.35814 0.35953 0.36037 0.36281 0.36448 Eigenvalues --- 0.38637 0.40525 0.40895 0.42552 0.42773 Eigenvalues --- 0.43370 0.43662 0.46095 0.46305 0.46959 Eigenvalues --- 0.47033 0.47291 0.47505 0.47749 0.47940 Eigenvalues --- 0.48546 0.48721 0.50032 0.51102 0.52275 Eigenvalues --- 0.52858 0.53319 0.54014 0.56463 0.60053 Eigenvalues --- 0.65185 0.67093 1.30308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.39044581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04027785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24538 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 -0.00002 -0.00002 1.27110 D6 -0.83632 -0.00000 0.00000 -0.00002 -0.00002 -0.83633 D7 -2.93514 0.00000 0.00000 -0.00002 -0.00002 -2.93516 D8 0.00094 -0.00000 0.00000 -0.00001 -0.00001 0.00094 D9 3.11825 -0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 0.00000 0.00000 0.00001 0.00001 -0.00148 D11 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 -0.00000 -0.00000 -3.11614 D13 0.03453 0.00000 0.00000 -0.00001 -0.00001 0.03452 D14 -1.55921 0.00000 0.00000 0.00003 0.00003 -1.55918 D15 2.58163 0.00000 0.00000 0.00004 0.00004 2.58166 D16 0.54200 0.00000 0.00000 0.00004 0.00004 0.54204 D17 1.55271 0.00000 0.00000 0.00005 0.00005 1.55276 D18 -0.58964 0.00000 0.00000 0.00005 0.00005 -0.58959 D19 -2.62926 0.00000 0.00000 0.00005 0.00005 -2.62921 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 0.00000 0.00000 0.00001 0.00001 -0.00073 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13511 D24 0.00131 -0.00000 0.00000 -0.00001 -0.00001 0.00130 D25 3.13342 0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.92708 0.00000 0.00000 0.00002 0.00002 0.92710 D31 3.04217 0.00000 0.00000 0.00002 0.00002 3.04219 D32 -1.12243 0.00000 0.00000 0.00002 0.00002 -1.12241 D33 3.05284 0.00000 0.00000 0.00001 0.00001 3.05285 D34 -1.11526 0.00000 0.00000 0.00001 0.00001 -1.11525 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00334 D36 -1.14006 0.00000 0.00000 0.00001 0.00001 -1.14005 D37 0.97503 0.00000 0.00000 0.00001 0.00001 0.97504 D38 3.09361 0.00000 0.00000 0.00001 0.00001 3.09362 D39 -1.05514 0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07473 0.00000 0.00000 0.00000 0.00000 1.07474 D41 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D42 3.11858 0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 -1.07950 -0.00000 0.00000 -0.00000 -0.00000 -1.07950 D48 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D49 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D50 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 D51 -1.05848 -0.00000 0.00000 -0.00000 -0.00000 -1.05848 D52 -2.10667 0.00000 0.00000 -0.00000 -0.00000 -2.10667 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00366 0.00000 0.00000 -0.00000 -0.00000 1.00366 D55 3.09771 0.00000 0.00000 -0.00000 -0.00000 3.09771 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14035 -0.00000 0.00000 -0.00000 -0.00000 -1.14035 D58 0.95370 -0.00000 0.00000 -0.00000 -0.00000 0.95370 D59 3.04423 -0.00000 0.00000 -0.00000 -0.00000 3.04423 D60 3.08028 0.00000 0.00000 -0.00000 -0.00000 3.08028 D61 -1.10885 0.00000 0.00000 -0.00000 -0.00000 -1.10885 D62 0.98167 0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38674 0.00000 0.00000 0.00003 0.00003 2.38678 D64 -0.78620 0.00000 0.00000 0.00003 0.00003 -0.78617 D65 -1.74355 0.00000 0.00000 0.00004 0.00004 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0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.999400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978095 7.926385 6.673658 2 9 0 -1.989172 10.819278 2.821709 3 9 0 2.367796 9.375949 -0.054698 4 8 0 1.084454 8.418349 4.470067 5 7 0 1.125855 11.197536 5.089218 6 7 0 2.143409 10.918487 5.935367 7 7 0 2.702019 12.623220 4.566706 8 7 0 -0.492369 7.381520 6.489992 9 7 0 3.769350 4.254744 11.990083 10 6 0 3.060349 11.796680 5.583383 11 6 0 1.480089 12.213186 4.284150 12 6 0 -0.101789 10.427937 5.115959 13 6 0 -0.055070 9.191343 4.179758 14 6 0 -1.351214 8.339299 4.373916 15 6 0 -1.369043 7.117987 3.443985 16 6 0 -1.478383 7.879581 5.803375 17 6 0 -2.193880 7.228607 8.034159 18 6 0 -0.874559 7.012697 7.765491 19 6 0 2.985410 4.722526 11.278603 20 6 0 0.120999 6.429781 8.682261 21 6 0 -0.114507 6.371275 10.060171 22 6 0 0.818185 5.809978 10.914145 23 6 0 2.013890 5.301846 10.397239 24 6 0 2.264436 5.361906 9.023765 25 6 0 1.322489 5.922379 8.177976 26 6 0 0.069887 9.649340 2.730047 27 6 0 1.179047 9.294850 1.966303 28 6 0 1.283533 9.734258 0.658462 29 6 0 0.320777 10.524770 0.057942 30 6 0 -0.791016 10.885663 0.808408 31 6 0 -0.892826 10.445742 2.114731 32 1 0 4.018957 11.848054 6.080500 33 1 0 0.824922 12.618532 3.526747 34 1 0 0.912620 7.973301 5.323006 35 1 0 -2.207691 8.974854 4.140733 36 1 0 -2.744152 7.002794 8.934761 37 1 0 -1.027619 6.781996 10.475282 38 1 0 0.628825 5.770731 11.980388 39 1 0 3.191726 4.967756 8.624607 40 1 0 1.511268 5.963575 7.112532 41 1 0 1.954030 8.677369 2.399027 42 1 0 0.441158 10.847272 -0.969006 43 1 0 -1.579456 11.502644 0.394545 44 1 0 -0.929737 11.081024 4.841487 45 1 0 -0.239917 10.104667 6.146951 46 1 0 -0.486951 6.499186 3.616876 47 1 0 -2.260058 6.514201 3.627452 48 1 0 -1.377335 7.427956 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917755 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647811 4.234232 4.799736 0.000000 5 N 5.482087 3.871442 5.596469 2.847621 0.000000 6 N 5.977253 5.175223 6.189560 3.085318 1.352499 7 N 7.665717 5.320385 5.658078 4.506307 2.188582 8 N 2.551362 5.245464 7.415609 2.764323 4.375247 9 N 9.342020 12.661468 13.163125 9.005272 10.139643 10 C 7.254702 5.837793 6.174749 4.069000 2.084572 11 C 6.630371 4.014659 5.259614 3.819933 1.343564 12 C 4.117928 2.996488 5.825909 2.421321 1.449174 13 C 4.045211 2.869707 4.882108 1.407236 2.499302 14 C 2.847114 2.994433 5.875227 2.438846 3.849291 15 C 3.697749 3.804122 5.594921 2.960309 5.057076 16 C 1.734566 4.218181 7.165838 2.938727 4.277955 17 C 1.718386 6.332808 9.531504 4.986553 5.953630 18 C 2.540037 6.338249 8.789379 4.083309 5.355088 19 C 8.187407 11.551446 12.267009 7.976773 9.148343 20 C 3.984808 7.620142 9.490124 4.756598 6.054021 21 C 4.699678 8.700254 10.839764 6.072667 7.038584 22 C 6.072285 9.922794 11.637566 6.957056 7.940416 23 C 6.758193 10.190938 11.223482 6.760755 7.982659 24 C 6.291557 9.292017 9.926818 5.609846 7.129628 25 C 4.977353 7.977237 8.988701 4.476061 6.116075 26 C 5.273598 2.369995 3.620765 2.360584 3.012917 27 C 6.427575 3.618454 2.346091 2.654437 3.657273 28 C 7.590288 4.070320 1.346332 4.037274 4.668794 29 C 7.835934 3.614001 2.350057 4.948440 5.139505 30 C 6.924002 2.343793 3.605867 4.797163 4.700744 31 C 5.610644 1.356953 4.059869 3.683418 3.672579 32 H 8.043013 6.911997 6.817499 4.792461 3.126636 33 H 6.810450 3.413725 5.071642 4.312627 2.133333 34 H 4.118753 4.772469 5.744968 0.977292 3.239725 35 H 2.847547 2.278041 6.220740 3.355053 4.117337 36 H 2.453637 7.246030 10.610101 6.049423 6.881934 37 H 4.423384 8.706400 11.363887 6.572755 7.290002 38 H 6.768907 10.780683 12.683253 7.976365 8.785526 39 H 7.115222 9.734250 9.769409 5.797188 7.454995 40 H 4.919310 7.364923 7.984180 3.631901 5.624650 41 H 6.569803 4.507247 2.584567 2.261074 3.778127 42 H 8.867536 4.502978 2.590885 5.991412 6.106847 43 H 7.360236 2.554600 4.506157 5.763607 5.426947 44 H 4.183823 2.295738 6.144398 3.359280 2.073741 45 H 3.538354 3.824631 6.766953 2.722052 2.044137 46 H 4.193639 4.642429 5.468620 2.623057 5.181063 47 H 3.433543 4.388199 6.569998 3.939738 5.961106 48 H 4.592857 3.472054 4.882125 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432617 0.000000 9 N 9.149249 11.237309 7.628236 0.000000 10 C 1.317533 1.358382 5.739110 9.921153 0.000000 11 C 2.200627 1.319500 5.665803 11.311894 2.087752 12 C 2.439873 3.603094 3.364696 10.017366 3.477220 13 C 3.301288 4.419169 2.967131 9.999869 4.296950 14 C 4.615488 5.900665 2.476436 10.045386 5.733950 15 C 5.743527 6.938418 3.180592 10.374827 6.788719 16 C 4.729667 6.442610 1.300666 8.885579 5.999346 17 C 6.068955 8.068141 2.302819 7.749407 7.381091 18 C 5.264284 7.382554 1.381665 6.857068 6.567465 19 C 8.224906 10.370672 6.488143 1.157405 9.082114 20 C 5.637734 7.871349 2.467402 5.383581 6.859039 21 C 6.541355 8.786227 3.729552 4.825828 7.717276 22 C 7.255433 9.500477 4.874466 3.505107 8.323756 23 C 7.174381 9.384623 5.086547 2.591374 8.151758 24 C 6.358337 8.531327 4.254271 3.505655 7.340029 25 C 5.537536 7.735997 2.876125 4.827038 6.652780 26 C 4.022973 4.375546 4.426774 11.337371 4.657839 27 C 4.395415 4.489944 5.188278 11.514709 4.783485 28 C 5.476085 5.062863 6.534213 12.830043 5.627211 29 C 6.166128 5.513871 7.205033 13.913371 6.297104 30 C 5.907422 5.417122 6.681961 13.776643 6.201883 31 C 4.903006 4.865851 5.356559 12.553363 5.429933 32 H 2.098294 2.150995 6.361577 9.625166 1.081061 33 H 3.229553 2.145934 6.159738 12.257678 3.146797 34 H 3.250224 5.039414 1.919910 8.150981 4.393036 35 H 5.092200 6.131663 3.316634 10.936945 6.147861 36 H 6.943866 8.962694 3.345274 7.701460 8.240468 37 H 6.912077 9.107215 4.065521 5.629613 8.111055 38 H 8.083046 10.306184 5.830623 3.487293 9.118445 39 H 6.613787 8.678277 4.894425 3.488333 7.476663 40 H 5.131908 7.228416 2.532328 5.639995 6.225999 41 H 4.190964 4.563777 4.939644 10.716499 4.592838 42 H 7.111477 6.237756 8.277654 14.915639 7.120066 43 H 6.700871 6.082241 7.437734 14.683266 6.966943 44 H 3.266071 3.955190 4.073720 10.944495 4.121087 45 H 2.527313 4.182735 2.756254 9.189016 3.751303 46 H 5.641313 6.969612 3.005551 9.657340 6.671875 47 H 6.641892 7.926193 3.474349 10.554265 7.748354 48 H 6.090505 6.952432 4.187104 11.338901 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391039 1.551715 0.000000 14 C 4.799097 2.544425 1.563222 0.000000 15 C 5.897837 3.918826 2.562556 1.535152 0.000000 16 C 5.462667 2.976856 2.526395 1.506939 2.481673 17 C 7.239243 4.809205 4.825271 3.916772 4.665007 18 C 6.686493 4.391021 4.274990 3.672854 4.350978 19 C 10.358493 8.947665 8.922356 8.919757 9.277970 20 C 7.391771 5.362220 5.284861 4.937156 5.489388 21 C 8.368577 6.395460 6.521930 6.142969 6.775349 22 C 9.240997 7.469328 7.586050 7.340187 7.892917 23 C 9.242372 7.657991 7.620095 7.538598 7.942943 24 C 8.367748 6.821631 6.596142 6.599916 6.886213 25 C 7.400066 5.630682 5.345048 5.240331 5.575347 26 C 3.313188 2.515604 1.525463 2.537329 2.997995 27 C 3.738948 3.583959 2.536365 3.621035 3.662655 28 C 4.396513 4.719066 3.806066 4.763654 4.651900 29 C 4.696338 5.076561 4.348409 5.118541 5.091851 30 C 4.359016 4.386290 3.844261 4.417085 4.634195 31 C 3.668918 3.103776 2.557282 3.122681 3.614921 32 H 3.131461 4.464036 5.221937 6.637960 7.639063 33 H 1.080374 2.860610 3.598115 4.874945 5.922527 34 H 4.402031 2.664045 1.930561 2.481868 3.077054 35 H 4.909897 2.738128 2.163832 1.091722 2.153310 36 H 8.162143 5.770350 5.884807 4.952558 5.661520 37 H 8.609097 6.547702 6.810611 6.305282 7.047595 38 H 10.072833 8.327290 8.545064 8.269009 8.869991 39 H 8.617745 7.278148 6.938087 7.076297 7.229312 40 H 6.859910 5.149640 4.633903 4.619295 4.804903 41 H 4.034887 3.830483 2.733433 3.865115 3.816598 42 H 5.526368 6.123515 5.431217 6.168415 6.054658 43 H 4.999471 5.062632 4.689745 5.088638 5.344958 44 H 2.720234 1.089659 2.184908 2.813063 4.225123 45 H 3.297621 1.089279 2.176735 2.737729 4.183444 46 H 6.079827 4.222639 2.784073 2.169349 1.091280 47 H 6.848240 4.710744 3.511995 2.171219 1.091845 48 H 5.884033 4.244481 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027133 2.500932 3.716509 1.399115 22 C 5.973061 4.402199 3.771728 2.451988 2.418993 23 C 6.320149 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753900 2.487159 3.717370 1.398334 26 C 3.869694 6.254454 5.761906 10.288420 6.767350 27 C 4.877299 7.243264 6.561715 10.530339 7.377817 28 C 6.126837 8.530627 7.910380 11.865970 8.755135 29 C 6.576017 8.989340 8.553935 12.910056 9.549226 30 C 5.870153 8.219098 7.962905 12.722839 9.093086 31 C 4.531462 6.861656 6.611900 11.479219 7.764550 32 H 6.785744 7.984698 7.082822 8.880408 7.163861 33 H 5.739852 7.647301 7.230531 11.274125 8.085510 34 H 2.440580 4.189900 3.175295 7.094585 3.780702 35 H 2.120351 4.267123 4.331994 9.797948 5.703128 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742026 2.723898 4.581610 2.158310 38 H 6.858795 5.066141 4.644136 2.672963 3.401452 39 H 6.184497 5.870675 4.631905 2.673275 3.401501 40 H 3.784572 4.022166 2.686853 4.590147 2.148079 41 H 4.899746 7.145542 6.290547 9.775039 6.920309 42 H 7.639173 10.054608 9.629461 13.928017 10.619025 43 H 6.510932 8.775455 8.659523 13.611419 9.864670 44 H 3.387548 5.160652 5.010403 9.858770 6.122880 45 H 2.569601 3.956165 3.547213 8.105802 4.479156 46 H 2.769333 4.791456 4.198206 8.597434 5.102210 47 H 2.685129 4.464731 4.392206 9.448023 5.588171 48 H 3.436934 5.698745 5.407214 10.257807 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031839 9.070838 9.025835 7.925215 6.718570 27 C 8.702372 9.609289 9.365988 8.151926 7.069585 28 C 10.082475 10.990702 10.724899 9.489885 8.430601 29 C 10.839077 11.846257 11.706692 10.527059 9.387246 30 C 10.316612 11.422697 11.445182 10.360491 9.132997 31 C 8.963095 10.091954 10.173918 9.140484 7.882346 32 H 7.932112 8.370628 8.093662 7.335616 6.839880 33 H 9.088255 10.046397 10.106988 9.216726 8.168230 34 H 5.105116 5.995808 5.839290 4.726776 3.539086 35 H 6.797043 8.065449 8.393843 7.543031 6.170828 36 H 2.929231 4.246294 5.260326 5.271280 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263779 9.056450 8.681540 7.414566 6.433122 42 H 11.915791 12.912232 12.744284 11.544222 10.425862 43 H 11.040894 12.199061 12.305117 11.267103 10.007120 44 H 7.076793 8.228994 8.539920 7.771905 6.543417 45 H 5.409919 6.503081 6.797917 6.086183 4.904865 46 H 6.455318 7.445033 7.325377 6.172356 4.940690 47 H 6.782602 7.941498 8.097311 7.135756 5.821698 48 H 7.837356 8.942443 8.944983 7.838064 6.554917 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626281 5.613427 6.430332 7.190190 7.201180 33 H 3.165582 3.688801 4.093460 4.082966 3.606030 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.309001 8.318920 9.601055 10.029757 9.215695 37 H 8.331557 9.142568 10.508436 11.151121 10.504500 38 H 10.046135 10.630337 12.013500 12.839023 12.368978 39 H 8.149169 8.191925 9.477352 10.607097 10.581910 40 H 5.904966 6.139335 7.478297 8.484634 8.322826 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987991 4.920370 4.975491 4.040190 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319639 3.649065 4.727845 5.433577 5.217387 47 H 4.007877 4.724285 5.633889 5.957078 5.405070 48 H 2.671970 3.194765 3.927383 4.236567 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466793 0.000000 33 H 3.108933 4.161388 0.000000 34 H 4.434594 5.023628 4.981206 0.000000 35 H 2.827908 7.126649 4.780179 3.483851 0.000000 36 H 7.860923 8.795623 8.574463 5.230548 5.211479 37 H 9.129075 8.393270 9.261706 5.632911 6.806446 38 H 11.022810 9.123350 10.880941 7.018019 8.931541 39 H 9.437710 7.382092 9.493382 5.012803 8.081811 40 H 7.130743 6.479250 7.590611 2.756770 5.632943 41 H 3.363414 5.279243 4.251988 3.182750 4.521278 42 H 3.383811 7.968548 4.847312 6.933354 6.052420 43 H 2.132497 7.986965 4.103282 6.554116 4.562710 44 H 2.800025 5.158785 2.677928 3.644734 2.561284 45 H 4.098954 4.602371 3.784029 2.559287 3.028783 46 H 4.242225 7.415054 6.259035 2.653806 3.060115 47 H 4.428845 8.596130 6.840329 3.881979 2.514163 48 H 3.069508 7.887962 5.750363 3.754793 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708588 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744375 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815246 10.099861 7.351936 5.456908 42 H 11.091024 12.233377 13.910187 11.583253 9.502994 43 H 9.723191 11.144967 13.113470 11.541354 9.239329 44 H 6.056316 7.087375 9.032843 8.286767 6.107736 45 H 4.864637 5.513172 7.318927 6.656035 4.598656 46 H 5.799006 6.885494 8.468998 6.399634 4.061941 47 H 5.351691 6.963002 8.869607 7.555461 5.164481 48 H 6.691904 8.110871 9.929663 8.105724 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974598 4.513888 0.000000 45 H 4.571380 7.186945 6.069504 1.770131 0.000000 46 H 3.490848 6.387296 6.050750 4.763294 4.411552 47 H 4.893553 6.870189 5.983266 4.909126 4.829109 48 H 3.557953 5.131630 4.544968 4.417822 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772481 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511080375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000017 -0.000018 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2852 2398. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000118 0.000000737 0.000000189 2 9 0.000000471 0.000001029 0.000000649 3 9 -0.000000369 0.000000412 -0.000000097 4 8 -0.000000099 -0.000000132 0.000000160 5 7 0.000000276 0.000000654 0.000000485 6 7 0.000000863 -0.000000516 0.000000216 7 7 0.000000666 -0.000000002 0.000000917 8 7 -0.000000193 -0.000000078 -0.000000069 9 7 -0.000000617 -0.000002022 -0.000001284 10 6 0.000001153 -0.000001272 0.000000216 11 6 0.000001426 -0.000000905 -0.000000056 12 6 0.000000332 -0.000000262 0.000000416 13 6 0.000000078 0.000000867 -0.000000047 14 6 -0.000000254 0.000000344 0.000000306 15 6 -0.000000415 0.000000987 0.000000012 16 6 -0.000000351 0.000000652 0.000000071 17 6 -0.000000278 0.000000336 0.000000044 18 6 0.000000001 -0.000000030 -0.000000404 19 6 -0.000000175 -0.000001918 -0.000000713 20 6 -0.000000186 -0.000000569 -0.000000125 21 6 -0.000000090 -0.000000649 -0.000000490 22 6 0.000000048 -0.000001166 -0.000000621 23 6 -0.000000587 -0.000001219 -0.000000791 24 6 -0.000000559 -0.000001145 -0.000000758 25 6 -0.000000397 -0.000000838 -0.000000543 26 6 -0.000000155 0.000000504 0.000000304 27 6 -0.000000063 0.000000373 -0.000000067 28 6 -0.000000209 0.000000536 0.000000310 29 6 -0.000000058 0.000001002 0.000000262 30 6 0.000000251 0.000001104 0.000000462 31 6 0.000000047 0.000000968 0.000000752 32 1 0.000001007 -0.000001028 0.000000191 33 1 0.000000924 0.000000205 0.000000646 34 1 -0.000000097 -0.000000167 -0.000000186 35 1 -0.000000115 0.000000965 0.000000296 36 1 0.000000014 0.000000217 0.000000083 37 1 0.000000044 -0.000000461 -0.000000158 38 1 -0.000000026 -0.000001225 -0.000000502 39 1 -0.000000653 -0.000001386 -0.000000916 40 1 -0.000000581 -0.000000594 -0.000000615 41 1 -0.000000292 0.000000117 -0.000000185 42 1 -0.000000080 0.000001104 0.000000419 43 1 0.000000262 0.000001424 0.000000718 44 1 0.000000595 0.000000539 0.000000524 45 1 0.000000608 -0.000000027 0.000000369 46 1 -0.000000838 0.000000535 -0.000000315 47 1 -0.000000819 0.000000993 -0.000000069 48 1 -0.000000629 0.000001007 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000101 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 84 DE= 7.73D-12 DEPred=-3.00D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00230 0.00279 0.00305 0.00409 0.00671 Eigenvalues --- 0.00856 0.01021 0.01430 0.01532 0.01650 Eigenvalues --- 0.01822 0.01912 0.02045 0.02123 0.02125 Eigenvalues --- 0.02177 0.02189 0.02217 0.02222 0.02232 Eigenvalues --- 0.02237 0.02239 0.02261 0.02263 0.02271 Eigenvalues --- 0.02290 0.02295 0.02304 0.02357 0.02413 Eigenvalues --- 0.02499 0.02549 0.02627 0.03212 0.04383 Eigenvalues --- 0.04673 0.04947 0.05200 0.05465 0.05529 Eigenvalues --- 0.05615 0.06000 0.06741 0.06910 0.07216 Eigenvalues --- 0.07353 0.08434 0.08558 0.09521 0.12633 Eigenvalues --- 0.15212 0.15655 0.15853 0.15973 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16091 0.16272 0.17320 0.17400 Eigenvalues --- 0.18751 0.19424 0.21284 0.22018 0.22164 Eigenvalues --- 0.22740 0.23118 0.23282 0.23373 0.23711 Eigenvalues --- 0.24120 0.24556 0.24834 0.24984 0.24997 Eigenvalues --- 0.25125 0.25612 0.25821 0.26128 0.26998 Eigenvalues --- 0.27876 0.29514 0.29879 0.30209 0.31122 Eigenvalues --- 0.32147 0.33104 0.34012 0.34566 0.34658 Eigenvalues --- 0.34712 0.34898 0.34957 0.35119 0.35508 Eigenvalues --- 0.35540 0.35570 0.35594 0.35616 0.35650 Eigenvalues --- 0.35815 0.35950 0.36034 0.36280 0.36450 Eigenvalues --- 0.38515 0.40475 0.40970 0.42557 0.42766 Eigenvalues --- 0.43311 0.43617 0.46088 0.46239 0.46966 Eigenvalues --- 0.47048 0.47287 0.47501 0.47762 0.47944 Eigenvalues --- 0.48531 0.48700 0.50084 0.51165 0.52266 Eigenvalues --- 0.52853 0.53360 0.54015 0.56378 0.60013 Eigenvalues --- 0.65024 0.67117 1.30381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.00477345D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36766 0.63234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24538 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 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 0.000026 0.000004 NO Predicted change in Energy=-5.058924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926418 6.673670 2 9 0 -1.989182 10.819263 2.821697 3 9 0 2.367807 9.375958 -0.054689 4 8 0 1.084457 8.418368 4.470077 5 7 0 1.125837 11.197549 5.089222 6 7 0 2.143374 10.918519 5.935399 7 7 0 2.702016 12.623219 4.566710 8 7 0 -0.492368 7.381517 6.489990 9 7 0 3.769347 4.254706 11.990063 10 6 0 3.060323 11.796701 5.583414 11 6 0 1.480092 12.213177 4.284134 12 6 0 -0.101805 10.427948 5.115954 13 6 0 -0.055072 9.191351 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369023 7.117978 3.443992 16 6 0 -1.478381 7.879587 5.803377 17 6 0 -2.193870 7.228638 8.034170 18 6 0 -0.874554 7.012707 7.765494 19 6 0 2.985408 4.722496 11.278587 20 6 0 0.121002 6.429782 8.682260 21 6 0 -0.114488 6.371299 10.060173 22 6 0 0.818202 5.809992 10.914142 23 6 0 2.013889 5.301826 10.397228 24 6 0 2.264419 5.361863 9.023750 25 6 0 1.322475 5.922347 8.177966 26 6 0 0.069886 9.649342 2.730047 27 6 0 1.179052 9.294857 1.966307 28 6 0 1.283539 9.734261 0.658466 29 6 0 0.320778 10.524763 0.057939 30 6 0 -0.791020 10.885650 0.808400 31 6 0 -0.892831 10.445733 2.114725 32 1 0 4.018920 11.848087 6.080551 33 1 0 0.824943 12.618505 3.526706 34 1 0 0.912620 7.973313 5.323012 35 1 0 -2.207692 8.974842 4.140724 36 1 0 -2.744139 7.002836 8.934777 37 1 0 -1.027586 6.782045 10.475290 38 1 0 0.628855 5.770763 11.980389 39 1 0 3.191696 4.967688 8.624586 40 1 0 1.511240 5.963526 7.112519 41 1 0 1.954038 8.677384 2.399037 42 1 0 0.441160 10.847262 -0.969010 43 1 0 -1.579464 11.502623 0.394532 44 1 0 -0.929753 11.081032 4.841472 45 1 0 -0.239939 10.104682 6.146947 46 1 0 -0.486928 6.499186 3.616892 47 1 0 -2.260035 6.514186 3.627457 48 1 0 -1.377311 7.427941 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799738 0.000000 5 N 5.482058 3.871449 5.596472 2.847614 0.000000 6 N 5.977211 5.175230 6.189590 3.085324 1.352499 7 N 7.665688 5.320401 5.658068 4.506285 2.188582 8 N 2.551362 5.245467 7.415607 2.764323 4.375253 9 N 9.342021 12.661477 13.163115 9.005271 10.139666 10 C 7.254663 5.837805 6.174769 4.068992 2.084573 11 C 6.630350 4.014671 5.259585 3.819906 1.343563 12 C 4.117903 2.996487 5.825909 2.421320 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697766 3.804123 5.594922 2.960309 5.057075 16 C 1.734566 4.218177 7.165837 2.938726 4.277948 17 C 1.718386 6.332800 9.531502 4.986546 5.953607 18 C 2.540037 6.338248 8.789376 4.083305 5.355082 19 C 8.187407 11.551455 12.267001 7.976772 9.148364 20 C 3.984808 7.620145 9.490119 4.756595 6.054025 21 C 4.699680 8.700253 10.839752 6.072655 7.038569 22 C 6.072286 9.922795 11.637554 6.957046 7.940410 23 C 6.758193 10.190944 11.223475 6.760754 7.982676 24 C 6.291556 9.292029 9.926818 5.609854 7.129665 25 C 4.977351 7.977247 8.988702 4.476071 6.116108 26 C 5.273591 2.369995 3.620765 2.360584 3.012920 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668798 29 C 7.835930 3.614001 2.350057 4.948441 5.139511 30 C 6.923995 2.343793 3.605867 4.797163 4.700751 31 C 5.610635 1.356952 4.059869 3.683418 3.672585 32 H 8.042969 6.912011 6.817534 4.792459 3.126637 33 H 6.810440 3.413739 5.071581 4.312592 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239726 35 H 2.847545 2.278040 6.220738 3.355054 4.117341 36 H 2.453638 7.246021 10.610099 6.049415 6.881906 37 H 4.423387 8.706393 11.363870 6.572736 7.289968 38 H 6.768909 10.780682 12.683237 7.976350 8.785510 39 H 7.115220 9.734267 9.769415 5.797205 7.455049 40 H 4.919307 7.364936 7.984189 3.631927 5.624702 41 H 6.569801 4.507247 2.584567 2.261077 3.778127 42 H 8.867532 4.502978 2.590885 5.991413 6.106853 43 H 7.360228 2.554600 4.506157 5.763608 5.426954 44 H 4.183803 2.295736 6.144394 3.359279 2.073743 45 H 3.538321 3.824626 6.766954 2.722053 2.044135 46 H 4.193656 4.642431 5.468624 2.623058 5.181060 47 H 3.433571 4.388199 6.569997 3.939739 5.961105 48 H 4.592873 3.472058 4.882123 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432614 0.000000 9 N 9.149271 11.237320 7.628235 0.000000 10 C 1.317533 1.358382 5.739106 9.921167 0.000000 11 C 2.200627 1.319500 5.665805 11.311910 2.087752 12 C 2.439872 3.603095 3.364708 10.017391 3.477220 13 C 3.301294 4.419161 2.967135 9.999875 4.296951 14 C 4.615488 5.900661 2.476434 10.045382 5.733948 15 C 5.743530 6.938409 3.180578 10.374801 6.788717 16 C 4.729655 6.442600 1.300667 8.885578 5.999333 17 C 6.068916 8.068115 2.302819 7.749407 7.381054 18 C 5.264266 7.382541 1.381664 6.857068 6.567445 19 C 8.224925 10.370681 6.488142 1.157405 9.082125 20 C 5.637729 7.871343 2.467401 5.383580 6.859029 21 C 6.541323 8.786201 3.729550 4.825828 7.717240 22 C 7.255412 9.500458 4.874465 3.505107 8.323728 23 C 7.174393 9.384628 5.086545 2.591374 8.151762 24 C 6.358379 8.531353 4.254270 3.505655 7.340062 25 C 5.537573 7.736019 2.876125 4.827038 6.652808 26 C 4.022990 4.375544 4.426775 11.337373 4.657851 27 C 4.395439 4.489934 5.188277 11.514705 4.783499 28 C 5.476112 5.062857 6.534212 12.830038 5.627231 29 C 6.166152 5.513876 7.205032 13.913369 6.297127 30 C 5.907441 5.417134 6.681961 13.776645 6.201904 31 C 4.903021 4.865861 5.356561 12.553368 5.429949 32 H 2.098294 2.150995 6.361572 9.625178 1.081061 33 H 3.229553 2.145934 6.159741 12.257694 3.146797 34 H 3.250232 5.039400 1.919909 8.150981 4.393033 35 H 5.092201 6.131668 3.316636 10.936947 6.147864 36 H 6.943818 8.962662 3.345274 7.701460 8.240422 37 H 6.912019 9.107170 4.065518 5.629614 8.110994 38 H 8.083011 10.306152 5.830621 3.487293 9.118402 39 H 6.613856 8.678323 4.894425 3.488332 7.476724 40 H 5.131974 7.228457 2.532328 5.639996 6.226054 41 H 4.190989 4.563758 4.939643 10.716493 4.592848 42 H 7.111502 6.237763 8.277653 14.915636 7.120092 43 H 6.700888 6.082259 7.437735 14.683270 6.966965 44 H 3.266067 3.955197 4.073736 10.944525 4.121089 45 H 2.527304 4.182735 2.756270 9.189048 3.751297 46 H 5.641317 6.969598 3.005533 9.657306 6.671871 47 H 6.641893 7.926186 3.474335 10.554235 7.748351 48 H 6.090512 6.952426 4.187092 11.338874 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976853 2.526393 1.506939 2.481673 17 C 7.239227 4.809190 4.825265 3.916772 4.665013 18 C 6.686488 4.391022 4.274989 3.672852 4.350972 19 C 10.358507 8.947689 8.922362 8.919753 9.277946 20 C 7.391772 5.362231 5.284863 4.937153 5.489375 21 C 8.368564 6.395457 6.521924 6.142965 6.775340 22 C 9.240989 7.469332 7.586047 7.340184 7.892903 23 C 9.242382 7.658012 7.620100 7.538595 7.942921 24 C 8.367774 6.821665 6.596155 6.599913 6.886185 25 C 7.400089 5.630714 5.345061 5.240328 5.575321 26 C 3.313174 2.515603 1.525463 2.537329 2.997995 27 C 3.738922 3.583959 2.536365 3.621036 3.662655 28 C 4.396490 4.719065 3.806066 4.763653 4.651901 29 C 4.696326 5.076560 4.348409 5.118541 5.091853 30 C 4.359015 4.386289 3.844260 4.417084 4.634197 31 C 3.668918 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221941 6.637959 7.639063 33 H 1.080374 2.860613 3.598096 4.874940 5.922510 34 H 4.402016 2.664051 1.930562 2.481865 3.077045 35 H 4.909902 2.738129 2.163833 1.091722 2.153310 36 H 8.162124 5.770332 5.884800 4.952558 5.661530 37 H 8.609068 6.547684 6.810598 6.305278 7.047593 38 H 10.072817 8.327287 8.545057 8.269006 8.869981 39 H 8.617786 7.278193 6.938106 7.076294 7.229278 40 H 6.859947 5.149685 4.633926 4.619292 4.804869 41 H 4.034854 3.830483 2.733434 3.865115 3.816597 42 H 5.526357 6.123513 5.431217 6.168414 6.054660 43 H 4.999477 5.062630 4.689744 5.088637 5.344961 44 H 2.720246 1.089659 2.184908 2.813067 4.225127 45 H 3.297625 1.089279 2.176735 2.737727 4.183442 46 H 6.079809 4.222639 2.784075 2.169349 1.091280 47 H 6.848232 4.710744 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761904 10.288422 6.767349 27 C 4.877298 7.243261 6.561712 10.530336 7.377814 28 C 6.126836 8.530623 7.910377 11.865965 8.755132 29 C 6.576016 8.989336 8.553932 12.910055 9.549225 30 C 5.870151 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479223 7.764550 32 H 6.785729 7.984653 7.082797 8.880415 7.163845 33 H 5.739849 7.647296 7.230531 11.274140 8.085515 34 H 2.440577 4.189892 3.175290 7.094585 3.780700 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742030 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899746 7.145540 6.290544 9.775033 6.920305 42 H 7.639172 10.054605 9.629458 13.928015 10.619022 43 H 6.510930 8.775450 8.659522 13.611423 9.864671 44 H 3.387550 5.160644 5.010411 9.858799 6.122897 45 H 2.569596 3.956145 3.547215 8.105833 4.479172 46 H 2.769332 4.791461 4.198196 8.597401 5.102190 47 H 2.685131 4.464744 4.392201 9.447996 5.588156 48 H 3.436934 5.698752 5.407208 10.257782 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070833 9.025836 7.925223 6.718579 27 C 8.702362 9.609279 9.365985 8.151930 7.069590 28 C 10.082465 10.990692 10.724895 9.489888 8.430604 29 C 10.839069 11.846250 11.706690 10.527063 9.387251 30 C 10.316607 11.422694 11.445184 10.360497 9.133003 31 C 8.963090 10.091951 10.173921 9.140492 7.882354 32 H 7.932065 8.370590 8.093662 7.335652 6.839909 33 H 9.088251 10.046398 10.107000 9.216748 8.168249 34 H 5.105105 5.995799 5.839289 4.726785 3.539097 35 H 6.797045 8.065451 8.393845 7.543033 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056438 8.681534 7.414569 6.433127 42 H 11.915783 12.912225 12.744281 11.544225 10.425866 43 H 11.040891 12.199059 12.305121 11.267110 10.007127 44 H 7.076799 8.229006 8.539946 7.771942 6.543452 45 H 5.409919 6.503090 6.797945 6.086225 4.904906 46 H 6.455303 7.445012 7.325347 6.172319 4.940655 47 H 6.782597 7.941487 8.097286 7.135721 5.821665 48 H 7.837347 8.942429 8.944960 7.838036 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626298 5.613451 6.430363 7.190222 7.201207 33 H 3.165551 3.688750 4.093407 4.082927 3.606011 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046241 4.094207 36 H 7.308995 8.318915 9.601052 10.029753 9.215689 37 H 8.331544 9.142552 10.508421 11.151109 10.504490 38 H 10.046126 10.630324 12.013487 12.839012 12.368971 39 H 8.149183 8.191935 9.477360 10.607106 10.581922 40 H 5.904981 6.139349 7.478308 8.484644 8.322837 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920365 4.975485 4.040185 45 H 3.461002 4.488552 5.708031 6.129183 5.423439 46 H 3.319641 3.649068 4.727849 5.433582 5.217391 47 H 4.007877 4.724285 5.633889 5.957078 5.405070 48 H 2.671970 3.194762 3.927382 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466813 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023628 4.981186 0.000000 35 H 2.827906 7.126651 4.780186 3.483850 0.000000 36 H 7.860916 8.795568 8.574457 5.230540 5.211480 37 H 9.129065 8.393195 9.261692 5.632893 6.806448 38 H 11.022804 9.123294 10.880936 7.018006 8.931543 39 H 9.437724 7.382161 9.493414 5.012820 8.081813 40 H 7.130757 6.479311 7.590639 2.756796 5.632943 41 H 3.363415 5.279265 4.251933 3.182750 4.521278 42 H 3.383811 7.968583 4.847273 6.933354 6.052418 43 H 2.132497 7.986993 4.103277 6.554115 4.562708 44 H 2.800021 5.158784 2.677946 3.644741 2.561291 45 H 4.098951 4.602363 3.784038 2.559296 3.028782 46 H 4.242229 7.415053 6.259011 2.653795 3.060115 47 H 4.428845 8.596129 6.840318 3.881970 2.514162 48 H 3.069510 7.887968 5.750342 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815229 10.099844 7.351945 5.456923 42 H 11.091021 12.233364 13.910176 11.583260 9.503003 43 H 9.723185 11.144959 13.113465 11.541366 9.239340 44 H 6.056304 7.087366 9.032848 8.286813 6.107779 45 H 4.864613 5.513153 7.318928 6.656089 4.598710 46 H 5.799014 6.885487 8.468981 6.399590 4.061897 47 H 5.351709 6.963009 8.869601 7.555417 5.164436 48 H 6.691914 8.110869 9.929651 8.105690 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974592 4.513883 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490850 6.387301 6.050755 4.763297 4.411551 47 H 4.893552 6.870190 5.983267 4.909130 4.829107 48 H 3.557949 5.131631 4.544972 4.417825 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515732065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000015 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2305 274. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000655 0.000000255 2 9 0.000000360 0.000001107 0.000000673 3 9 -0.000000455 0.000000420 -0.000000012 4 8 -0.000000102 -0.000000024 -0.000000100 5 7 0.000000780 0.000000060 0.000000264 6 7 0.000000773 -0.000000760 0.000000209 7 7 0.000000742 -0.000000499 0.000000430 8 7 -0.000000106 0.000000052 0.000000002 9 7 -0.000000358 -0.000002157 -0.000001019 10 6 0.000000946 -0.000000802 0.000000308 11 6 0.000001049 -0.000000060 0.000000555 12 6 0.000000500 0.000000170 0.000000401 13 6 0.000000039 0.000000237 0.000000214 14 6 -0.000000181 0.000000669 0.000000132 15 6 -0.000000597 0.000000853 -0.000000035 16 6 -0.000000201 0.000000473 0.000000129 17 6 -0.000000139 0.000000228 0.000000056 18 6 -0.000000138 -0.000000017 -0.000000326 19 6 -0.000000820 -0.000001544 -0.000001317 20 6 -0.000000252 -0.000000521 -0.000000287 21 6 -0.000000126 -0.000000699 -0.000000301 22 6 0.000000022 -0.000001206 -0.000000612 23 6 -0.000000166 -0.000001429 -0.000000679 24 6 -0.000000494 -0.000001156 -0.000000504 25 6 -0.000000368 -0.000000775 -0.000000571 26 6 -0.000000036 0.000000560 0.000000285 27 6 -0.000000060 0.000000322 -0.000000026 28 6 -0.000000113 0.000000584 -0.000000015 29 6 -0.000000072 0.000000954 0.000000417 30 6 0.000000203 0.000001117 0.000000539 31 6 0.000000049 0.000001058 0.000000370 32 1 0.000001029 -0.000001151 0.000000183 33 1 0.000000945 0.000000205 0.000000744 34 1 -0.000000190 -0.000000135 -0.000000151 35 1 -0.000000035 0.000000954 0.000000340 36 1 -0.000000037 0.000000224 0.000000057 37 1 0.000000042 -0.000000537 -0.000000171 38 1 -0.000000085 -0.000001257 -0.000000528 39 1 -0.000000667 -0.000001291 -0.000000940 40 1 -0.000000534 -0.000000576 -0.000000600 41 1 -0.000000293 0.000000065 -0.000000129 42 1 -0.000000053 0.000001099 0.000000414 43 1 0.000000302 0.000001425 0.000000753 44 1 0.000000606 0.000000493 0.000000571 45 1 0.000000521 -0.000000006 0.000000384 46 1 -0.000000756 0.000000544 -0.000000267 47 1 -0.000000772 0.000001042 -0.000000067 48 1 -0.000000640 0.000001030 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000081 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 85 DE= 6.82D-12 DEPred=-5.06D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00133 0.00239 0.00301 0.00417 0.00719 Eigenvalues --- 0.00851 0.01022 0.01451 0.01541 0.01662 Eigenvalues --- 0.01823 0.01912 0.02041 0.02125 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02237 0.02241 0.02261 0.02264 0.02271 Eigenvalues --- 0.02294 0.02294 0.02302 0.02363 0.02409 Eigenvalues --- 0.02502 0.02551 0.02596 0.03213 0.04394 Eigenvalues --- 0.04681 0.04987 0.05214 0.05484 0.05532 Eigenvalues --- 0.05613 0.05997 0.06748 0.06936 0.07281 Eigenvalues --- 0.07722 0.08518 0.08555 0.09540 0.12626 Eigenvalues --- 0.15405 0.15741 0.15869 0.15972 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16025 0.16100 0.16279 0.17333 0.17576 Eigenvalues --- 0.18751 0.19450 0.21323 0.22028 0.22271 Eigenvalues --- 0.22636 0.23079 0.23364 0.23455 0.23722 Eigenvalues --- 0.24127 0.24537 0.24833 0.24985 0.24996 Eigenvalues --- 0.25131 0.25649 0.25831 0.26137 0.27355 Eigenvalues --- 0.27968 0.29517 0.29999 0.30273 0.31187 Eigenvalues --- 0.32288 0.33119 0.34028 0.34584 0.34667 Eigenvalues --- 0.34719 0.34961 0.35012 0.35121 0.35514 Eigenvalues --- 0.35550 0.35572 0.35599 0.35619 0.35668 Eigenvalues --- 0.35817 0.35952 0.36039 0.36288 0.36466 Eigenvalues --- 0.38697 0.40578 0.40879 0.42611 0.42787 Eigenvalues --- 0.43355 0.43778 0.46114 0.46392 0.46955 Eigenvalues --- 0.47096 0.47294 0.47514 0.47890 0.47974 Eigenvalues --- 0.48567 0.48777 0.50156 0.51232 0.52328 Eigenvalues --- 0.52871 0.53436 0.54014 0.56456 0.60116 Eigenvalues --- 0.65223 0.67179 1.30440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.43298864D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52056 0.47944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 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2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85719 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.849861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978093 7.926394 6.673661 2 9 0 -1.989176 10.819274 2.821706 3 9 0 2.367796 9.375950 -0.054697 4 8 0 1.084455 8.418358 4.470072 5 7 0 1.125848 11.197540 5.089222 6 7 0 2.143390 10.918500 5.935390 7 7 0 2.702026 12.623211 4.566713 8 7 0 -0.492369 7.381521 6.489991 9 7 0 3.769352 4.254736 11.990074 10 6 0 3.060338 11.796684 5.583407 11 6 0 1.480101 12.213173 4.284139 12 6 0 -0.101797 10.427943 5.115956 13 6 0 -0.055072 9.191347 4.179759 14 6 0 -1.351213 8.339299 4.373916 15 6 0 -1.369036 7.117985 3.443988 16 6 0 -1.478383 7.879584 5.803375 17 6 0 -2.193877 7.228615 8.034162 18 6 0 -0.874558 7.012700 7.765491 19 6 0 2.985412 4.722519 11.278596 20 6 0 0.121001 6.429782 8.682259 21 6 0 -0.114500 6.371284 10.060171 22 6 0 0.818193 5.809984 10.914142 23 6 0 2.013891 5.301841 10.397234 24 6 0 2.264431 5.361893 9.023758 25 6 0 1.322485 5.922369 8.177972 26 6 0 0.069885 9.649341 2.730047 27 6 0 1.179047 9.294851 1.966303 28 6 0 1.283532 9.734258 0.658462 29 6 0 0.320774 10.524767 0.057940 30 6 0 -0.791019 10.885659 0.808405 31 6 0 -0.892829 10.445740 2.114729 32 1 0 4.018937 11.848065 6.080539 33 1 0 0.824948 12.618508 3.526719 34 1 0 0.912619 7.973307 5.323009 35 1 0 -2.207692 8.974850 4.140729 36 1 0 -2.744148 7.002803 8.934764 37 1 0 -1.027608 6.782013 10.475284 38 1 0 0.628837 5.770744 11.980387 39 1 0 3.191717 4.967736 8.624598 40 1 0 1.511258 5.963559 7.112526 41 1 0 1.954031 8.677373 2.399029 42 1 0 0.441155 10.847267 -0.969009 43 1 0 -1.579461 11.502638 0.394541 44 1 0 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6.332805 9.531503 4.986550 5.953622 18 C 2.540037 6.338248 8.789377 4.083306 5.355084 19 C 8.187407 11.551447 12.267005 7.976770 9.148345 20 C 3.984808 7.620142 9.490122 4.756596 6.054020 21 C 4.699679 8.700253 10.839759 6.072661 7.038576 22 C 6.072286 9.922793 11.637561 6.957051 7.940410 23 C 6.758193 10.190938 11.223478 6.760753 7.982661 24 C 6.291556 9.292020 9.926817 5.609847 7.129637 25 C 4.977352 7.977240 8.988700 4.476063 6.116083 26 C 5.273596 2.369995 3.620765 2.360585 3.012920 27 C 6.427574 3.618454 2.346091 2.654439 3.657277 28 C 7.590286 4.070320 1.346332 4.037275 4.668800 29 C 7.835932 3.614001 2.350057 4.948442 5.139510 30 C 6.923999 2.343793 3.605867 4.797164 4.700749 31 C 5.610641 1.356952 4.059869 3.683418 3.672583 32 H 8.042993 6.912006 6.817533 4.792461 3.126637 33 H 6.810455 3.413734 5.071598 4.312600 2.133332 34 H 4.118750 4.772469 5.744970 0.977292 3.239722 35 H 2.847547 2.278041 6.220738 3.355054 4.117339 36 H 2.453638 7.246027 10.610100 6.049419 6.881925 37 H 4.423385 8.706396 11.363880 6.572747 7.289987 38 H 6.768908 10.780681 12.683247 7.976358 8.785516 39 H 7.115221 9.734254 9.769410 5.797192 7.455009 40 H 4.919309 7.364926 7.984181 3.631909 5.624665 41 H 6.569801 4.507247 2.584567 2.261077 3.778130 42 H 8.867534 4.502978 2.590885 5.991413 6.106853 43 H 7.360234 2.554600 4.506157 5.763608 5.426952 44 H 4.183822 2.295733 6.144396 3.359280 2.073743 45 H 3.538343 3.824625 6.766955 2.722053 2.044136 46 H 4.193644 4.642430 5.468618 2.623059 5.181061 47 H 3.433551 4.388199 6.569994 3.939739 5.961106 48 H 4.592862 3.472056 4.882120 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432610 0.000000 9 N 9.149247 11.237298 7.628235 0.000000 10 C 1.317533 1.358382 5.739102 9.921143 0.000000 11 C 2.200627 1.319500 5.665799 11.311889 2.087752 12 C 2.439873 3.603095 3.364700 10.017374 3.477220 13 C 3.301292 4.419164 2.967132 9.999869 4.296951 14 C 4.615487 5.900663 2.476435 10.045383 5.733948 15 C 5.743529 6.938413 3.180587 10.374817 6.788718 16 C 4.729659 6.442604 1.300666 8.885578 5.999337 17 C 6.068935 8.068131 2.302819 7.749407 7.381073 18 C 5.264271 7.382545 1.381664 6.857068 6.567450 19 C 8.224903 10.370661 6.488142 1.157405 9.082103 20 C 5.637725 7.871339 2.467401 5.383580 6.859026 21 C 6.541335 8.786210 3.729551 4.825828 7.717252 22 C 7.255416 9.500460 4.874465 3.505106 8.323733 23 C 7.174376 9.384613 5.086546 2.591374 8.151746 24 C 6.358345 8.531324 4.254271 3.505655 7.340029 25 C 5.537543 7.735994 2.876125 4.827037 6.652780 26 C 4.022985 4.375547 4.426773 11.337369 4.657849 27 C 4.395434 4.489942 5.188277 11.514706 4.783499 28 C 5.476107 5.062865 6.534212 12.830039 5.627230 29 C 6.166147 5.513879 7.205031 13.913368 6.297124 30 C 5.907436 5.417133 6.681960 13.776642 6.201900 31 C 4.903017 4.865860 5.356559 12.553363 5.429946 32 H 2.098294 2.150995 6.361568 9.625151 1.081061 33 H 3.229553 2.145934 6.159735 12.257675 3.146797 34 H 3.250225 5.039402 1.919908 8.150979 4.393030 35 H 5.092200 6.131667 3.316635 10.936945 6.147863 36 H 6.943843 8.962682 3.345274 7.701460 8.240446 37 H 6.912047 9.107193 4.065520 5.629613 8.111023 38 H 8.083023 10.306163 5.830622 3.487293 9.118416 39 H 6.613806 8.678280 4.894425 3.488332 7.476673 40 H 5.131927 7.228420 2.532328 5.639995 6.226010 41 H 4.190985 4.563769 4.939643 10.716495 4.592851 42 H 7.111497 6.237766 8.277653 14.915636 7.120089 43 H 6.700883 6.082255 7.437734 14.683265 6.966959 44 H 3.266069 3.955195 4.073728 10.944507 4.121088 45 H 2.527307 4.182735 2.756260 9.189028 3.751299 46 H 5.641316 6.969603 3.005544 9.657327 6.671873 47 H 6.641893 7.926189 3.474345 10.554254 7.748352 48 H 6.090510 6.952429 4.187099 11.338890 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391029 1.551715 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462664 2.976856 2.526394 1.506939 2.481673 17 C 7.239240 4.809202 4.825270 3.916772 4.665008 18 C 6.686490 4.391023 4.274989 3.672853 4.350975 19 C 10.358488 8.947673 8.922357 8.919755 9.277961 20 C 7.391768 5.362225 5.284861 4.937155 5.489383 21 C 8.368570 6.395460 6.521927 6.142967 6.775345 22 C 9.240990 7.469330 7.586048 7.340185 7.892911 23 C 9.242368 7.657999 7.620096 7.538596 7.942934 24 C 8.367747 6.821643 6.596146 6.599914 6.886202 25 C 7.400067 5.630694 5.345053 5.240330 5.575337 26 C 3.313177 2.515603 1.525463 2.537328 2.997994 27 C 3.738930 3.583960 2.536365 3.621035 3.662652 28 C 4.396497 4.719066 3.806066 4.763652 4.651897 29 C 4.696330 5.076561 4.348409 5.118540 5.091850 30 C 4.359014 4.386288 3.844260 4.417084 4.634195 31 C 3.668917 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464036 5.221941 6.637960 7.639065 33 H 1.080374 2.860613 3.598100 4.874941 5.922513 34 H 4.402016 2.664047 1.930562 2.481867 3.077052 35 H 4.909900 2.738128 2.163832 1.091723 2.153310 36 H 8.162141 5.770347 5.884805 4.952558 5.661522 37 H 8.609087 6.547696 6.810606 6.305280 7.047594 38 H 10.072824 8.327289 8.545061 8.269008 8.869987 39 H 8.617748 7.278164 6.938093 7.076296 7.229299 40 H 6.859913 5.149656 4.633911 4.619293 4.804890 41 H 4.034864 3.830485 2.733434 3.865114 3.816595 42 H 5.526361 6.123514 5.431217 6.168413 6.054657 43 H 4.999475 5.062629 4.689744 5.088637 5.344958 44 H 2.720243 1.089659 2.184908 2.813066 4.225125 45 H 3.297625 1.089279 2.176735 2.737727 4.183443 46 H 6.079812 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511994 2.171219 1.091845 48 H 5.884022 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753900 2.487159 3.717370 1.398334 26 C 3.869693 6.254452 5.761905 10.288419 6.767349 27 C 4.877298 7.243263 6.561713 10.530336 7.377815 28 C 6.126836 8.530625 7.910378 11.865966 8.755133 29 C 6.576016 8.989338 8.553933 12.910054 9.549225 30 C 5.870151 8.219096 7.962903 12.722838 9.093085 31 C 4.531461 6.861654 6.611898 11.479219 7.764549 32 H 6.785734 7.984674 7.082804 8.880392 7.163843 33 H 5.739852 7.647306 7.230532 11.274123 8.085510 34 H 2.440579 4.189896 3.175292 7.094583 3.780700 35 H 2.120352 4.267124 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644136 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784572 4.022164 2.686853 4.590147 2.148079 41 H 4.899745 7.145541 6.290545 9.775036 6.920307 42 H 7.639172 10.054606 9.629459 13.928015 10.619023 43 H 6.510930 8.775453 8.659522 13.611419 9.864670 44 H 3.387552 5.160655 5.010410 9.858782 6.122889 45 H 2.569598 3.956160 3.547215 8.105814 4.479164 46 H 2.769332 4.791456 4.198201 8.597421 5.102201 47 H 2.685130 4.464734 4.392203 9.448014 5.588165 48 H 3.436934 5.698746 5.407211 10.257797 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031835 9.070835 9.025834 7.925216 6.718572 27 C 8.702368 9.609284 9.365986 8.151926 7.069585 28 C 10.082470 10.990698 10.724897 9.489885 8.430601 29 C 10.839073 11.846254 11.706690 10.527059 9.387247 30 C 10.316609 11.422695 11.445181 10.360492 9.132998 31 C 8.963093 10.091952 10.173917 9.140485 7.882348 32 H 7.932080 8.370597 8.093646 7.335615 6.839879 33 H 9.088254 10.046396 10.106986 9.216725 8.168230 34 H 5.105110 5.995803 5.839288 4.726777 3.539088 35 H 6.797044 8.065450 8.393844 7.543032 6.170828 36 H 2.929233 4.246296 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263774 9.056445 8.681536 7.414566 6.433123 42 H 11.915787 12.912229 12.744281 11.544222 10.425862 43 H 11.040892 12.199059 12.305117 11.267104 10.007121 44 H 7.076799 8.229001 8.539931 7.771920 6.543432 45 H 5.409921 6.503085 6.797929 6.086200 4.904882 46 H 6.455311 7.445024 7.325365 6.172342 4.940676 47 H 6.782600 7.941494 8.097302 7.135744 5.821686 48 H 7.837352 8.942437 8.944974 7.838053 6.554907 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626296 5.613450 6.430361 7.190218 7.201202 33 H 3.165558 3.688764 4.093421 4.082937 3.606015 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762666 4.037392 4.989141 5.046241 4.094208 36 H 7.308999 8.318918 9.601053 10.029755 9.215693 37 H 8.331552 9.142562 10.508430 11.151116 10.504495 38 H 10.046131 10.630331 12.013495 12.839018 12.368974 39 H 8.149172 8.191927 9.477353 10.607099 10.581913 40 H 5.904970 6.139339 7.478300 8.484636 8.322829 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987989 4.920366 4.975486 4.040185 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319639 3.649064 4.727844 5.433578 5.217388 47 H 4.007875 4.724282 5.633886 5.957075 5.405068 48 H 2.671969 3.194760 3.927379 4.236565 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466809 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023625 4.981188 0.000000 35 H 2.827907 7.126650 4.780184 3.483851 0.000000 36 H 7.860921 8.795595 8.574470 5.230545 5.211480 37 H 9.129071 8.393228 9.261706 5.632903 6.806447 38 H 11.022807 9.123312 10.880940 7.018012 8.931542 39 H 9.437714 7.382104 9.493382 5.012807 8.081811 40 H 7.130747 6.479263 7.590611 2.756778 5.632943 41 H 3.363415 5.279265 4.251948 3.182752 4.521278 42 H 3.383811 7.968579 4.847283 6.933355 6.052417 43 H 2.132497 7.986987 4.103277 6.554116 4.562708 44 H 2.800021 5.158784 2.677941 3.644738 2.561288 45 H 4.098951 4.602365 3.784036 2.559291 3.028780 46 H 4.242226 7.415055 6.259015 2.653803 3.060115 47 H 4.428844 8.596130 6.840320 3.881976 2.514162 48 H 3.069508 7.887969 5.750345 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744372 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815239 10.099854 7.351938 5.456912 42 H 11.091022 12.233372 13.910182 11.583254 9.502995 43 H 9.723190 11.144963 13.113467 11.541357 9.239332 44 H 6.056318 7.087376 9.032848 8.286785 6.107754 45 H 4.864631 5.513166 7.318928 6.656056 4.598677 46 H 5.799007 6.885491 8.468991 6.399617 4.061924 47 H 5.351695 6.963004 8.869605 7.555446 5.164465 48 H 6.691906 8.110870 9.929658 8.105711 5.719925 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974593 4.513882 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490846 6.387296 6.050751 4.763296 4.411552 47 H 4.893550 6.870187 5.983266 4.909129 4.829107 48 H 3.557947 5.131628 4.544969 4.417823 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515049572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000009 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1399 612. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000136 0.000000726 0.000000199 2 9 0.000000325 0.000001109 0.000000607 3 9 -0.000000378 0.000000427 -0.000000080 4 8 -0.000000229 0.000000007 -0.000000090 5 7 0.000000808 -0.000000517 0.000000066 6 7 0.000000584 -0.000000225 0.000000498 7 7 0.000001259 -0.000000736 0.000000143 8 7 -0.000000195 -0.000000028 -0.000000121 9 7 -0.000000542 -0.000002082 -0.000001194 10 6 0.000000837 -0.000000865 0.000000370 11 6 0.000000771 0.000000304 0.000000954 12 6 0.000000490 -0.000000030 0.000000328 13 6 0.000000102 0.000000553 0.000000077 14 6 -0.000000198 0.000000504 0.000000242 15 6 -0.000000548 0.000000854 -0.000000050 16 6 -0.000000393 0.000000562 -0.000000016 17 6 -0.000000136 0.000000303 0.000000070 18 6 -0.000000123 -0.000000102 -0.000000140 19 6 -0.000000242 -0.000001859 -0.000000805 20 6 -0.000000203 -0.000000514 -0.000000291 21 6 -0.000000069 -0.000000676 -0.000000362 22 6 -0.000000134 -0.000001084 -0.000000545 23 6 -0.000000484 -0.000001285 -0.000000752 24 6 -0.000000518 -0.000001170 -0.000000837 25 6 -0.000000422 -0.000000781 -0.000000575 26 6 0.000000059 0.000000489 0.000000228 27 6 -0.000000263 0.000000427 0.000000090 28 6 -0.000000133 0.000000522 0.000000201 29 6 -0.000000035 0.000000973 0.000000299 30 6 0.000000117 0.000001149 0.000000518 31 6 0.000000250 0.000000868 0.000000632 32 1 0.000000983 -0.000001121 0.000000149 33 1 0.000000910 0.000000201 0.000000620 34 1 -0.000000141 -0.000000138 -0.000000191 35 1 -0.000000025 0.000000915 0.000000353 36 1 -0.000000021 0.000000242 0.000000082 37 1 0.000000055 -0.000000477 -0.000000160 38 1 -0.000000034 -0.000001224 -0.000000525 39 1 -0.000000641 -0.000001384 -0.000000935 40 1 -0.000000557 -0.000000622 -0.000000589 41 1 -0.000000287 0.000000107 -0.000000159 42 1 -0.000000060 0.000001110 0.000000387 43 1 0.000000256 0.000001436 0.000000711 44 1 0.000000692 0.000000469 0.000000611 45 1 0.000000591 0.000000079 0.000000326 46 1 -0.000000802 0.000000555 -0.000000288 47 1 -0.000000774 0.000001025 -0.000000077 48 1 -0.000000638 0.000001007 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000066 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= 1.09D-11 DEPred=-2.85D-11 R=-3.83D-01 Trust test=-3.83D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00272 0.00305 0.00407 0.00660 Eigenvalues --- 0.00854 0.01025 0.01406 0.01541 0.01652 Eigenvalues --- 0.01822 0.01915 0.02059 0.02123 0.02125 Eigenvalues --- 0.02177 0.02189 0.02217 0.02222 0.02232 Eigenvalues --- 0.02238 0.02238 0.02262 0.02263 0.02271 Eigenvalues --- 0.02291 0.02296 0.02305 0.02359 0.02460 Eigenvalues --- 0.02499 0.02550 0.02593 0.03209 0.04382 Eigenvalues --- 0.04671 0.04947 0.05202 0.05468 0.05530 Eigenvalues --- 0.05615 0.06003 0.06739 0.06901 0.07163 Eigenvalues --- 0.07334 0.08435 0.08562 0.09543 0.12635 Eigenvalues --- 0.15249 0.15599 0.15854 0.15973 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16025 0.16097 0.16270 0.17318 0.17400 Eigenvalues --- 0.18768 0.19393 0.21312 0.22012 0.22117 Eigenvalues --- 0.22786 0.23122 0.23258 0.23369 0.23712 Eigenvalues --- 0.24120 0.24562 0.24829 0.24986 0.24998 Eigenvalues --- 0.25130 0.25624 0.25821 0.26100 0.26837 Eigenvalues --- 0.28001 0.29523 0.29865 0.30193 0.31128 Eigenvalues --- 0.32212 0.33119 0.34029 0.34573 0.34658 Eigenvalues --- 0.34710 0.34913 0.34966 0.35135 0.35513 Eigenvalues --- 0.35544 0.35570 0.35595 0.35613 0.35669 Eigenvalues --- 0.35815 0.35952 0.36028 0.36285 0.36434 Eigenvalues --- 0.38447 0.40441 0.40947 0.42580 0.42764 Eigenvalues --- 0.43281 0.43612 0.46076 0.46185 0.46967 Eigenvalues --- 0.47076 0.47289 0.47510 0.47738 0.47981 Eigenvalues --- 0.48532 0.48699 0.50101 0.51191 0.52289 Eigenvalues --- 0.52848 0.53387 0.54018 0.56333 0.60007 Eigenvalues --- 0.64785 0.67110 1.30426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.10779172D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57342 0.42658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 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0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00428 0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D103 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 0.00000 0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.391817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926404 6.673665 2 9 0 -1.989178 10.819270 2.821702 3 9 0 2.367801 9.375952 -0.054693 4 8 0 1.084455 8.418362 4.470074 5 7 0 1.125843 11.197544 5.089222 6 7 0 2.143382 10.918509 5.935394 7 7 0 2.702022 12.623214 4.566710 8 7 0 -0.492369 7.381519 6.489990 9 7 0 3.769350 4.254723 11.990069 10 6 0 3.060332 11.796691 5.583408 11 6 0 1.480096 12.213177 4.284139 12 6 0 -0.101800 10.427945 5.115956 13 6 0 -0.055072 9.191349 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369030 7.117982 3.443990 16 6 0 -1.478383 7.879586 5.803376 17 6 0 -2.193874 7.228625 8.034165 18 6 0 -0.874556 7.012703 7.765492 19 6 0 2.985410 4.722509 11.278592 20 6 0 0.121001 6.429782 8.682259 21 6 0 -0.114495 6.371290 10.060172 22 6 0 0.818197 5.809987 10.914142 23 6 0 2.013890 5.301835 10.397231 24 6 0 2.264427 5.361881 9.023754 25 6 0 1.322481 5.922360 8.177969 26 6 0 0.069885 9.649341 2.730047 27 6 0 1.179049 9.294853 1.966305 28 6 0 1.283536 9.734258 0.658464 29 6 0 0.320777 10.524764 0.057940 30 6 0 -0.791018 10.885655 0.808403 31 6 0 -0.892830 10.445737 2.114727 32 1 0 4.018931 11.848073 6.080542 33 1 0 0.824943 12.618510 3.526716 34 1 0 0.912619 7.973309 5.323010 35 1 0 -2.207693 8.974847 4.140727 36 1 0 -2.744144 7.002818 8.934770 37 1 0 -1.027599 6.782025 10.475286 38 1 0 0.628844 5.770750 11.980387 39 1 0 3.191709 4.967717 8.624592 40 1 0 1.511251 5.963547 7.112523 41 1 0 1.954034 8.677377 2.399033 42 1 0 0.441159 10.847264 -0.969009 43 1 0 -1.579461 11.502632 0.394537 44 1 0 -0.929748 11.081031 4.841477 45 1 0 -0.239933 10.104677 6.146948 46 1 0 -0.486936 6.499186 3.616887 47 1 0 -2.260043 6.514192 3.627455 48 1 0 -1.377319 7.427947 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917748 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482070 3.871447 5.596474 2.847615 0.000000 6 N 5.977225 5.175228 6.189588 3.085324 1.352499 7 N 7.665700 5.320397 5.658072 4.506288 2.188582 8 N 2.551362 5.245466 7.415606 2.764322 4.375250 9 N 9.342020 12.661472 13.163116 9.005269 10.139654 10 C 7.254676 5.837802 6.174769 4.068994 2.084573 11 C 6.630360 4.014668 5.259594 3.819911 1.343563 12 C 4.117914 2.996487 5.825910 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697759 3.804124 5.594919 2.960309 5.057076 16 C 1.734566 4.218179 7.165836 2.938726 4.277950 17 C 1.718386 6.332804 9.531502 4.986549 5.953616 18 C 2.540037 6.338248 8.789375 4.083305 5.355083 19 C 8.187407 11.551450 12.267001 7.976770 9.148353 20 C 3.984808 7.620144 9.490119 4.756595 6.054022 21 C 4.699679 8.700254 10.839755 6.072658 7.038573 22 C 6.072286 9.922795 11.637556 6.957048 7.940410 23 C 6.758193 10.190941 11.223475 6.760752 7.982667 24 C 6.291556 9.292023 9.926815 5.609849 7.129648 25 C 4.977352 7.977243 8.988699 4.476066 6.116093 26 C 5.273594 2.369995 3.620765 2.360584 3.012920 27 C 6.427573 3.618454 2.346091 2.654438 3.657277 28 C 7.590285 4.070320 1.346332 4.037274 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139511 30 C 6.923998 2.343793 3.605867 4.797163 4.700750 31 C 5.610639 1.356952 4.059869 3.683418 3.672584 32 H 8.042984 6.912008 6.817530 4.792460 3.126637 33 H 6.810448 3.413735 5.071596 4.312599 2.133332 34 H 4.118748 4.772469 5.744968 0.977292 3.239724 35 H 2.847546 2.278041 6.220738 3.355054 4.117341 36 H 2.453638 7.246026 10.610099 6.049417 6.881917 37 H 4.423386 8.706396 11.363875 6.572742 7.289980 38 H 6.768908 10.780682 12.683241 7.976355 8.785514 39 H 7.115221 9.734259 9.769409 5.797197 7.455025 40 H 4.919308 7.364930 7.984182 3.631915 5.624679 41 H 6.569801 4.507247 2.584567 2.261076 3.778129 42 H 8.867534 4.502978 2.590885 5.991412 6.106853 43 H 7.360232 2.554600 4.506157 5.763608 5.426953 44 H 4.183813 2.295736 6.144396 3.359279 2.073743 45 H 3.538334 3.824627 6.766955 2.722052 2.044135 46 H 4.193649 4.642432 5.468620 2.623058 5.181061 47 H 3.433560 4.388200 6.569994 3.939739 5.961106 48 H 4.592867 3.472058 4.882120 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432612 0.000000 9 N 9.149257 11.237307 7.628235 0.000000 10 C 1.317533 1.358382 5.739104 9.921153 0.000000 11 C 2.200627 1.319500 5.665802 11.311898 2.087752 12 C 2.439872 3.603095 3.364703 10.017380 3.477220 13 C 3.301294 4.419162 2.967133 9.999871 4.296951 14 C 4.615489 5.900662 2.476434 10.045382 5.733948 15 C 5.743531 6.938410 3.180583 10.374810 6.788717 16 C 4.729658 6.442603 1.300667 8.885578 5.999336 17 C 6.068928 8.068125 2.302819 7.749407 7.381065 18 C 5.264270 7.382543 1.381664 6.857067 6.567448 19 C 8.224912 10.370670 6.488142 1.157405 9.082113 20 C 5.637727 7.871341 2.467401 5.383580 6.859028 21 C 6.541331 8.786208 3.729550 4.825828 7.717248 22 C 7.255415 9.500460 4.874465 3.505106 8.323732 23 C 7.174384 9.384619 5.086546 2.591374 8.151753 24 C 6.358359 8.531335 4.254270 3.505655 7.340042 25 C 5.537556 7.736004 2.876125 4.827037 6.652791 26 C 4.022988 4.375544 4.426773 11.337370 4.657849 27 C 4.395437 4.489937 5.188276 11.514704 4.783498 28 C 5.476110 5.062860 6.534211 12.830037 5.627229 29 C 6.166150 5.513876 7.205031 13.913367 6.297124 30 C 5.907439 5.417131 6.681961 13.776642 6.201900 31 C 4.903019 4.865858 5.356560 12.553364 5.429946 32 H 2.098294 2.150995 6.361570 9.625163 1.081061 33 H 3.229553 2.145934 6.159738 12.257683 3.146797 34 H 3.250230 5.039401 1.919908 8.150979 4.393032 35 H 5.092201 6.131667 3.316635 10.936946 6.147863 36 H 6.943833 8.962674 3.345274 7.701460 8.240437 37 H 6.912036 9.107185 4.065519 5.629613 8.111012 38 H 8.083019 10.306160 5.830622 3.487293 9.118412 39 H 6.613827 8.678297 4.894425 3.488332 7.476694 40 H 5.131947 7.228434 2.532328 5.639995 6.226028 41 H 4.190987 4.563763 4.939642 10.716492 4.592849 42 H 7.111500 6.237763 8.277653 14.915634 7.120088 43 H 6.700885 6.082255 7.437734 14.683267 6.966960 44 H 3.266068 3.955196 4.073731 10.944513 4.121089 45 H 2.527305 4.182735 2.756264 9.189035 3.751298 46 H 5.641318 6.969600 3.005539 9.657317 6.671872 47 H 6.641894 7.926187 3.474341 10.554246 7.748351 48 H 6.090512 6.952426 4.187096 11.338882 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897828 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976855 2.526394 1.506939 2.481673 17 C 7.239234 4.809197 4.825267 3.916772 4.665010 18 C 6.686489 4.391022 4.274989 3.672852 4.350973 19 C 10.358496 8.947679 8.922358 8.919754 9.277954 20 C 7.391770 5.362227 5.284862 4.937154 5.489379 21 C 8.368568 6.395459 6.521926 6.142966 6.775343 22 C 9.240990 7.469331 7.586047 7.340185 7.892907 23 C 9.242374 7.658004 7.620097 7.538595 7.942928 24 C 8.367758 6.821651 6.596149 6.599913 6.886194 25 C 7.400076 5.630702 5.345056 5.240329 5.575330 26 C 3.313178 2.515603 1.525463 2.537328 2.997995 27 C 3.738929 3.583960 2.536365 3.621035 3.662653 28 C 4.396497 4.719066 3.806066 4.763653 4.651898 29 C 4.696330 5.076561 4.348409 5.118541 5.091851 30 C 4.359015 4.386289 3.844260 4.417084 4.634196 31 C 3.668918 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464035 5.221940 6.637960 7.639064 33 H 1.080374 2.860613 3.598100 4.874941 5.922513 34 H 4.402018 2.664049 1.930562 2.481866 3.077048 35 H 4.909902 2.738129 2.163833 1.091723 2.153310 36 H 8.162133 5.770340 5.884803 4.952558 5.661525 37 H 8.609079 6.547691 6.810603 6.305279 7.047593 38 H 10.072821 8.327288 8.545059 8.269007 8.869984 39 H 8.617764 7.278175 6.938098 7.076295 7.229289 40 H 6.859927 5.149667 4.633916 4.619292 4.804880 41 H 4.034863 3.830484 2.733433 3.865114 3.816595 42 H 5.526361 6.123514 5.431217 6.168414 6.054658 43 H 4.999476 5.062630 4.689744 5.088638 5.344960 44 H 2.720244 1.089659 2.184908 2.813066 4.225126 45 H 3.297625 1.089279 2.176735 2.737727 4.183443 46 H 6.079813 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710745 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288420 6.767349 27 C 4.877298 7.243261 6.561712 10.530334 7.377814 28 C 6.126836 8.530624 7.910377 11.865964 8.755132 29 C 6.576015 8.989337 8.553932 12.910053 9.549224 30 C 5.870151 8.219095 7.962903 12.722839 9.093086 31 C 4.531461 6.861653 6.611898 11.479220 7.764550 32 H 6.785733 7.984666 7.082802 8.880402 7.163845 33 H 5.739851 7.647301 7.230531 11.274130 8.085512 34 H 2.440578 4.189894 3.175291 7.094583 3.780699 35 H 2.120352 4.267124 4.331995 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401500 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775033 6.920305 42 H 7.639172 10.054606 9.629458 13.928013 10.619022 43 H 6.510931 8.775452 8.659522 13.611420 9.864670 44 H 3.387551 5.160650 5.010409 9.858788 6.122891 45 H 2.569598 3.956154 3.547215 8.105821 4.479166 46 H 2.769332 4.791458 4.198198 8.597412 5.102196 47 H 2.685131 4.464739 4.392202 9.448005 5.588162 48 H 3.436934 5.698749 5.407209 10.257790 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070834 9.025834 7.925218 6.718574 27 C 8.702365 9.609281 9.365984 8.151926 7.069586 28 C 10.082467 10.990694 10.724895 9.489884 8.430601 29 C 10.839071 11.846252 11.706689 10.527059 9.387247 30 C 10.316608 11.422694 11.445182 10.360493 9.133000 31 C 8.963092 10.091952 10.173918 9.140488 7.882350 32 H 7.932076 8.370596 8.093653 7.335630 6.839892 33 H 9.088253 10.046397 10.106992 9.216734 8.168238 34 H 5.105108 5.995801 5.839288 4.726780 3.539091 35 H 6.797044 8.065451 8.393844 7.543032 6.170828 36 H 2.929234 4.246296 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263770 9.056441 8.681534 7.414566 6.433123 42 H 11.915785 12.912226 12.744280 11.544221 10.425863 43 H 11.040892 12.199060 12.305118 11.267106 10.007123 44 H 7.076798 8.229002 8.539936 7.771928 6.543439 45 H 5.409920 6.503086 6.797934 6.086209 4.904891 46 H 6.455307 7.445018 7.325356 6.172331 4.940667 47 H 6.782599 7.941491 8.097295 7.135734 5.821677 48 H 7.837349 8.942433 8.944967 7.838045 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626295 5.613448 6.430359 7.190217 7.201202 33 H 3.165557 3.688762 4.093419 4.082936 3.606015 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989141 5.046242 4.094208 36 H 7.308997 8.318916 9.601052 10.029754 9.215692 37 H 8.331549 9.142557 10.508426 11.151113 10.504494 38 H 10.046129 10.630327 12.013490 12.839015 12.368973 39 H 8.149175 8.191929 9.477354 10.607100 10.581915 40 H 5.904974 6.139341 7.478301 8.484638 8.322831 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319640 3.649065 4.727846 5.433579 5.217390 47 H 4.007876 4.724283 5.633887 5.957076 5.405070 48 H 2.671969 3.194761 3.927380 4.236566 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466809 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023626 4.981189 0.000000 35 H 2.827907 7.126651 4.780185 3.483851 0.000000 36 H 7.860919 8.795584 8.574464 5.230543 5.211481 37 H 9.129069 8.393216 9.261700 5.632899 6.806448 38 H 11.022806 9.123306 10.880938 7.018010 8.931543 39 H 9.437717 7.382127 9.493395 5.012812 8.081812 40 H 7.130750 6.479282 7.590623 2.756784 5.632942 41 H 3.363415 5.279263 4.251945 3.182750 4.521277 42 H 3.383811 7.968578 4.847282 6.933354 6.052418 43 H 2.132497 7.986987 4.103278 6.554115 4.562709 44 H 2.800022 5.158784 2.677943 3.644739 2.561290 45 H 4.098952 4.602364 3.784037 2.559292 3.028782 46 H 4.242228 7.415054 6.259015 2.653799 3.060115 47 H 4.428845 8.596129 6.840320 3.881974 2.514162 48 H 3.069510 7.887967 5.750346 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815234 10.099849 7.351939 5.456914 42 H 11.091022 12.233369 13.910179 11.583255 9.502997 43 H 9.723189 11.144962 13.113467 11.541360 9.239334 44 H 6.056311 7.087371 9.032847 8.286795 6.107763 45 H 4.864623 5.513161 7.318928 6.656068 4.598689 46 H 5.799009 6.885489 8.468986 6.399605 4.061912 47 H 5.351701 6.963006 8.869603 7.555433 5.164452 48 H 6.691909 8.110869 9.929655 8.105701 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974594 4.513884 0.000000 45 H 4.571383 7.186945 6.069502 1.770132 0.000000 46 H 3.490847 6.387298 6.050753 4.763297 4.411551 47 H 4.893550 6.870188 5.983267 4.909129 4.829108 48 H 3.557947 5.131629 4.544971 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515287634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 0.000000639 0.000000168 2 9 0.000000339 0.000001128 0.000000682 3 9 -0.000000337 0.000000393 -0.000000124 4 8 -0.000000200 -0.000000049 -0.000000030 5 7 0.000000465 0.000000026 0.000000683 6 7 0.000000886 -0.000000709 -0.000000050 7 7 0.000000995 -0.000000174 0.000000766 8 7 -0.000000178 0.000000138 -0.000000256 9 7 -0.000000492 -0.000002077 -0.000001141 10 6 0.000000925 -0.000000898 0.000000310 11 6 0.000001081 -0.000000476 0.000000152 12 6 0.000000381 0.000000116 0.000000426 13 6 0.000000098 0.000000534 0.000000031 14 6 -0.000000141 0.000000634 0.000000284 15 6 -0.000000580 0.000000849 -0.000000060 16 6 -0.000000366 0.000000562 -0.000000026 17 6 -0.000000147 0.000000246 0.000000026 18 6 -0.000000204 -0.000000150 0.000000088 19 6 -0.000000354 -0.000001811 -0.000000918 20 6 -0.000000202 -0.000000514 -0.000000364 21 6 -0.000000077 -0.000000742 -0.000000290 22 6 -0.000000126 -0.000001134 -0.000000552 23 6 -0.000000453 -0.000001291 -0.000000732 24 6 -0.000000488 -0.000001130 -0.000000773 25 6 -0.000000388 -0.000000750 -0.000000573 26 6 0.000000039 0.000000532 0.000000187 27 6 -0.000000330 0.000000431 0.000000114 28 6 -0.000000190 0.000000540 0.000000231 29 6 0.000000002 0.000000968 0.000000276 30 6 0.000000088 0.000001181 0.000000550 31 6 0.000000348 0.000000773 0.000000616 32 1 0.000000979 -0.000001108 0.000000179 33 1 0.000000909 0.000000214 0.000000638 34 1 -0.000000122 -0.000000125 -0.000000183 35 1 -0.000000007 0.000000919 0.000000354 36 1 -0.000000036 0.000000220 0.000000079 37 1 0.000000032 -0.000000517 -0.000000167 38 1 -0.000000056 -0.000001249 -0.000000549 39 1 -0.000000625 -0.000001332 -0.000000938 40 1 -0.000000531 -0.000000598 -0.000000594 41 1 -0.000000305 0.000000101 -0.000000185 42 1 -0.000000059 0.000001116 0.000000380 43 1 0.000000261 0.000001456 0.000000718 44 1 0.000000667 0.000000456 0.000000606 45 1 0.000000537 0.000000057 0.000000303 46 1 -0.000000795 0.000000558 -0.000000287 47 1 -0.000000762 0.000001038 -0.000000075 48 1 -0.000000638 0.000001008 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000065 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= 2.50D-11 DEPred=-1.39D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00240 0.00300 0.00415 0.00709 Eigenvalues --- 0.00851 0.01020 0.01434 0.01538 0.01656 Eigenvalues --- 0.01822 0.01912 0.02034 0.02125 0.02126 Eigenvalues --- 0.02177 0.02189 0.02217 0.02223 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02264 0.02271 Eigenvalues --- 0.02293 0.02295 0.02302 0.02357 0.02433 Eigenvalues --- 0.02500 0.02550 0.02617 0.03212 0.04396 Eigenvalues --- 0.04678 0.04968 0.05210 0.05472 0.05532 Eigenvalues --- 0.05610 0.05995 0.06744 0.06928 0.07284 Eigenvalues --- 0.07664 0.08505 0.08551 0.09544 0.12648 Eigenvalues --- 0.15285 0.15753 0.15861 0.15973 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16025 0.16105 0.16252 0.17327 0.17512 Eigenvalues --- 0.18750 0.19430 0.21325 0.22025 0.22269 Eigenvalues --- 0.22749 0.23108 0.23349 0.23368 0.23734 Eigenvalues --- 0.24122 0.24567 0.24845 0.24986 0.24998 Eigenvalues --- 0.25124 0.25610 0.25832 0.26107 0.27371 Eigenvalues --- 0.28112 0.29525 0.29987 0.30267 0.31394 Eigenvalues --- 0.32267 0.33146 0.33991 0.34580 0.34659 Eigenvalues --- 0.34719 0.34940 0.35005 0.35136 0.35518 Eigenvalues --- 0.35546 0.35573 0.35594 0.35613 0.35694 Eigenvalues --- 0.35816 0.35962 0.36035 0.36279 0.36456 Eigenvalues --- 0.38627 0.40553 0.41044 0.42591 0.42802 Eigenvalues --- 0.43416 0.43615 0.46105 0.46385 0.46963 Eigenvalues --- 0.47067 0.47290 0.47513 0.47849 0.47965 Eigenvalues --- 0.48569 0.48844 0.49896 0.51148 0.52319 Eigenvalues --- 0.52890 0.53472 0.54015 0.56546 0.60119 Eigenvalues --- 0.65064 0.67158 1.30520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.53574720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55241 0.44759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 -0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 -0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 -0.00000 0.00000 0.00000 1.89730 A17 1.85719 0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 0.00000 -0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 -0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 -0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 -0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 -0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 0.00000 2.12244 A80 2.08143 0.00000 -0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11344 -0.00000 -0.00000 -0.00000 -0.00000 3.11344 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 -0.00000 -0.00000 -0.00000 -3.11455 D5 1.27111 0.00000 -0.00000 -0.00000 -0.00000 1.27111 D6 -0.83633 -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 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.617755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978094 7.926392 6.673660 2 9 0 -1.989178 10.819274 2.821704 3 9 0 2.367794 9.375949 -0.054698 4 8 0 1.084453 8.418361 4.470072 5 7 0 1.125847 11.197538 5.089226 6 7 0 2.143379 10.918502 5.935406 7 7 0 2.702036 12.623198 4.566720 8 7 0 -0.492370 7.381522 6.489989 9 7 0 3.769358 4.254742 11.990071 10 6 0 3.060335 11.796678 5.583424 11 6 0 1.480111 12.213164 4.284139 12 6 0 -0.101800 10.427945 5.115955 13 6 0 -0.055074 9.191349 4.179758 14 6 0 -1.351215 8.339300 4.373915 15 6 0 -1.369036 7.117985 3.443987 16 6 0 -1.478385 7.879585 5.803374 17 6 0 -2.193878 7.228614 8.034161 18 6 0 -0.874558 7.012700 7.765489 19 6 0 2.985416 4.722524 11.278593 20 6 0 0.121001 6.429783 8.682258 21 6 0 -0.114497 6.371288 10.060170 22 6 0 0.818196 5.809989 10.914140 23 6 0 2.013894 5.301845 10.397231 24 6 0 2.264432 5.361895 9.023755 25 6 0 1.322485 5.922369 8.177969 26 6 0 0.069883 9.649342 2.730046 27 6 0 1.179045 9.294852 1.966303 28 6 0 1.283530 9.734257 0.658462 29 6 0 0.320772 10.524766 0.057939 30 6 0 -0.791021 10.885658 0.808404 31 6 0 -0.892831 10.445740 2.114728 32 1 0 4.018930 11.848058 6.080565 33 1 0 0.824967 12.618496 3.526710 34 1 0 0.912617 7.973310 5.323009 35 1 0 -2.207695 8.974850 4.140728 36 1 0 -2.744148 7.002802 8.934763 37 1 0 -1.027604 6.782018 10.475283 38 1 0 0.628842 5.770750 11.980386 39 1 0 3.191718 4.967736 8.624594 40 1 0 1.511257 5.963558 7.112523 41 1 0 1.954029 8.677374 2.399029 42 1 0 0.441154 10.847266 -0.969010 43 1 0 -1.579462 11.502637 0.394539 44 1 0 -0.929744 11.081034 4.841474 45 1 0 -0.239937 10.104677 6.146947 46 1 0 -0.486942 6.499188 3.616882 47 1 0 -2.260049 6.514196 3.627452 48 1 0 -1.377326 7.427952 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917752 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647808 4.234231 4.799737 0.000000 5 N 5.482077 3.871450 5.596479 2.847612 0.000000 6 N 5.977226 5.175231 6.189603 3.085325 1.352499 7 N 7.665707 5.320405 5.658078 4.506281 2.188582 8 N 2.551362 5.245464 7.415605 2.764321 4.375242 9 N 9.342020 12.661468 13.163115 9.005266 10.139636 10 C 7.254678 5.837808 6.174785 4.068991 2.084573 11 C 6.630371 4.014675 5.259589 3.819901 1.343563 12 C 4.117922 2.996485 5.825911 2.421320 1.449174 13 C 4.045208 2.869705 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875225 2.438847 3.849290 15 C 3.697753 3.804123 5.594916 2.960310 5.057075 16 C 1.734566 4.218179 7.165835 2.938726 4.277949 17 C 1.718386 6.332807 9.531501 4.986549 5.953618 18 C 2.540037 6.338248 8.789375 4.083305 5.355079 19 C 8.187407 11.551446 12.267000 7.976768 9.148337 20 C 3.984808 7.620143 9.490119 4.756594 6.054013 21 C 4.699679 8.700252 10.839755 6.072658 7.038567 22 C 6.072286 9.922793 11.637557 6.957048 7.940401 23 C 6.758193 10.190938 11.223474 6.760750 7.982652 24 C 6.291556 9.292019 9.926813 5.609845 7.129630 25 C 4.977352 7.977240 8.988697 4.476062 6.116078 26 C 5.273596 2.369995 3.620765 2.360584 3.012923 27 C 6.427573 3.618454 2.346091 2.654439 3.657280 28 C 7.590285 4.070319 1.346332 4.037275 4.668804 29 C 7.835932 3.614001 2.350057 4.948441 5.139516 30 C 6.924000 2.343793 3.605867 4.797163 4.700755 31 C 5.610642 1.356952 4.059869 3.683418 3.672588 32 H 8.042983 6.912014 6.817553 4.792459 3.126637 33 H 6.810463 3.413743 5.071578 4.312586 2.133333 34 H 4.118749 4.772469 5.744969 0.977292 3.239718 35 H 2.847547 2.278042 6.220737 3.355054 4.117341 36 H 2.453638 7.246029 10.610099 6.049419 6.881921 37 H 4.423386 8.706396 11.363877 6.572744 7.289978 38 H 6.768908 10.780680 12.683242 7.976355 8.785506 39 H 7.115221 9.734254 9.769406 5.797191 7.455004 40 H 4.919308 7.364927 7.984179 3.631909 5.624662 41 H 6.569800 4.507246 2.584567 2.261077 3.778131 42 H 8.867534 4.502978 2.590885 5.991413 6.106859 43 H 7.360235 2.554600 4.506157 5.763608 5.426958 44 H 4.183827 2.295733 6.144393 3.359279 2.073743 45 H 3.538341 3.824622 6.766957 2.722054 2.044135 46 H 4.193643 4.642430 5.468616 2.623060 5.181060 47 H 3.433551 4.388200 6.569992 3.939740 5.961105 48 H 4.592862 3.472056 4.882118 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445780 6.432602 0.000000 9 N 9.149233 11.237276 7.628235 0.000000 10 C 1.317533 1.358382 5.739092 9.921121 0.000000 11 C 2.200627 1.319500 5.665794 11.311875 2.087752 12 C 2.439872 3.603095 3.364701 10.017374 3.477220 13 C 3.301296 4.419161 2.967132 9.999868 4.296952 14 C 4.615488 5.900661 2.476434 10.045382 5.733947 15 C 5.743532 6.938409 3.180586 10.374816 6.788718 16 C 4.729654 6.442601 1.300666 8.885578 5.999332 17 C 6.068924 8.068126 2.302819 7.749407 7.381062 18 C 5.264260 7.382536 1.381665 6.857068 6.567437 19 C 8.224889 10.370641 6.488142 1.157405 9.082082 20 C 5.637712 7.871326 2.467401 5.383580 6.859010 21 C 6.541317 8.786196 3.729550 4.825828 7.717232 22 C 7.255398 9.500443 4.874465 3.505107 8.323711 23 C 7.174362 9.384594 5.086546 2.591374 8.151725 24 C 6.358335 8.531306 4.254271 3.505655 7.340012 25 C 5.537535 7.735980 2.876125 4.827037 6.652765 26 C 4.022995 4.375548 4.426772 11.337367 4.657856 27 C 4.395448 4.489940 5.188275 11.514702 4.783509 28 C 5.476123 5.062867 6.534210 12.830035 5.627244 29 C 6.166162 5.513886 7.205030 13.913365 6.297139 30 C 5.907448 5.417142 6.681960 13.776639 6.201913 31 C 4.903026 4.865867 5.356558 12.553361 5.429955 32 H 2.098294 2.150995 6.361557 9.625123 1.081061 33 H 3.229553 2.145934 6.159732 12.257663 3.146797 34 H 3.250224 5.039390 1.919907 8.150977 4.393023 35 H 5.092200 6.131670 3.316635 10.936945 6.147864 36 H 6.943830 8.962677 3.345274 7.701460 8.240434 37 H 6.912027 9.107180 4.065519 5.629613 8.111002 38 H 8.083003 10.306145 5.830622 3.487293 9.118392 39 H 6.613800 8.678262 4.894425 3.488332 7.476658 40 H 5.131924 7.228407 2.532328 5.639995 6.226000 41 H 4.190999 4.563762 4.939641 10.716491 4.592858 42 H 7.111513 6.237774 8.277652 14.915632 7.120105 43 H 6.700893 6.082268 7.437733 14.683263 6.966973 44 H 3.266067 3.955197 4.073732 10.944508 4.121088 45 H 2.527302 4.182735 2.756261 9.189030 3.751296 46 H 5.641319 6.969596 3.005543 9.657325 6.671871 47 H 6.641893 7.926186 3.474344 10.554254 7.748351 48 H 6.090515 6.952428 4.187099 11.338888 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391026 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976856 2.526394 1.506939 2.481672 17 C 7.239240 4.809203 4.825270 3.916772 4.665008 18 C 6.686485 4.391023 4.274989 3.672853 4.350974 19 C 10.358475 8.947672 8.922356 8.919754 9.277960 20 C 7.391760 5.362225 5.284861 4.937154 5.489382 21 C 8.368561 6.395459 6.521926 6.142966 6.775345 22 C 9.240979 7.469329 7.586047 7.340185 7.892910 23 C 9.242356 7.657998 7.620094 7.538596 7.942933 24 C 8.367736 6.821644 6.596146 6.599914 6.886201 25 C 7.400057 5.630695 5.345052 5.240329 5.575336 26 C 3.313176 2.515603 1.525463 2.537328 2.997994 27 C 3.738924 3.583960 2.536365 3.621034 3.662651 28 C 4.396494 4.719066 3.806066 4.763652 4.651896 29 C 4.696331 5.076561 4.348408 5.118540 5.091849 30 C 4.359019 4.386288 3.844260 4.417084 4.634195 31 C 3.668922 3.103773 2.557280 3.122680 3.614921 32 H 3.131461 4.464035 5.221942 6.637959 7.639065 33 H 1.080374 2.860614 3.598094 4.874940 5.922509 34 H 4.402006 2.664047 1.930562 2.481867 3.077052 35 H 4.909904 2.738128 2.163832 1.091723 2.153310 36 H 8.162141 5.770348 5.884805 4.952558 5.661522 37 H 8.609079 6.547694 6.810604 6.305279 7.047594 38 H 10.072813 8.327287 8.545059 8.269007 8.869987 39 H 8.617735 7.278165 6.938093 7.076295 7.229297 40 H 6.859905 5.149659 4.633911 4.619293 4.804887 41 H 4.034854 3.830485 2.733434 3.865113 3.816594 42 H 5.526363 6.123514 5.431217 6.168413 6.054656 43 H 4.999483 5.062629 4.689743 5.088637 5.344959 44 H 2.720246 1.089659 2.184908 2.813069 4.225128 45 H 3.297626 1.089279 2.176735 2.737725 4.183442 46 H 6.079807 4.222640 2.784074 2.169349 1.091280 47 H 6.848232 4.710745 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254452 5.761904 10.288417 6.767348 27 C 4.877297 7.243262 6.561712 10.530333 7.377813 28 C 6.126835 8.530624 7.910377 11.865963 8.755131 29 C 6.576015 8.989338 8.553932 12.910051 9.549224 30 C 5.870151 8.219096 7.962903 12.722836 9.093085 31 C 4.531461 6.861655 6.611898 11.479217 7.764548 32 H 6.785727 7.984659 7.082788 8.880365 7.163823 33 H 5.739853 7.647311 7.230531 11.274112 8.085506 34 H 2.440579 4.189895 3.175291 7.094581 3.780698 35 H 2.120352 4.267124 4.331995 9.797948 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644136 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784572 4.022164 2.686852 4.590147 2.148079 41 H 4.899744 7.145539 6.290543 9.775032 6.920304 42 H 7.639171 10.054606 9.629458 13.928012 10.619021 43 H 6.510931 8.775454 8.659522 13.611417 9.864669 44 H 3.387556 5.160661 5.010414 9.858784 6.122893 45 H 2.569597 3.956159 3.547216 8.105816 4.479165 46 H 2.769332 4.791455 4.198200 8.597420 5.102200 47 H 2.685130 4.464734 4.392203 9.448013 5.588165 48 H 3.436934 5.698746 5.407210 10.257796 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070833 9.025831 7.925214 6.718571 27 C 8.702365 9.609281 9.365982 8.151923 7.069583 28 C 10.082468 10.990694 10.724893 9.489882 8.430598 29 C 10.839071 11.846251 11.706687 10.527056 9.387245 30 C 10.316608 11.422693 11.445179 10.360490 9.132997 31 C 8.963091 10.091950 10.173916 9.140484 7.882347 32 H 7.932055 8.370569 8.093620 7.335595 6.839862 33 H 9.088251 10.046390 10.106977 9.216715 8.168222 34 H 5.105108 5.995800 5.839286 4.726776 3.539088 35 H 6.797044 8.065450 8.393843 7.543031 6.170828 36 H 2.929234 4.246296 5.260326 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263771 9.056441 8.681533 7.414563 6.433120 42 H 11.915785 12.912226 12.744278 11.544219 10.425861 43 H 11.040891 12.199058 12.305116 11.267103 10.007120 44 H 7.076802 8.229003 8.539934 7.771923 6.543436 45 H 5.409921 6.503086 6.797931 6.086204 4.904886 46 H 6.455311 7.445023 7.325363 6.172340 4.940674 47 H 6.782601 7.941494 8.097301 7.135742 5.821685 48 H 7.837351 8.942436 8.944972 7.838051 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626305 5.613463 6.430379 7.190237 7.201217 33 H 3.165549 3.688747 4.093405 4.082927 3.606013 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762666 4.037391 4.989141 5.046241 4.094208 36 H 7.308999 8.318917 9.601053 10.029755 9.215694 37 H 8.331550 9.142559 10.508427 11.151114 10.504494 38 H 10.046128 10.630328 12.013491 12.839015 12.368973 39 H 8.149171 8.191924 9.477350 10.607096 10.581911 40 H 5.904969 6.139337 7.478297 8.484635 8.322828 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987988 4.920364 4.975483 4.040182 45 H 3.461002 4.488554 5.708032 6.129184 5.423437 46 H 3.319639 3.649062 4.727842 5.433576 5.217387 47 H 4.007875 4.724281 5.633885 5.957075 5.405068 48 H 2.671968 3.194759 3.927378 4.236564 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466820 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023619 4.981177 0.000000 35 H 2.827907 7.126651 4.780190 3.483851 0.000000 36 H 7.860921 8.795578 8.574477 5.230544 5.211481 37 H 9.129069 8.393201 9.261705 5.632900 6.806447 38 H 11.022805 9.123281 10.880934 7.018009 8.931541 39 H 9.437713 7.382086 9.493369 5.012807 8.081811 40 H 7.130746 6.479252 7.590602 2.756779 5.632943 41 H 3.363414 5.279277 4.251928 3.182751 4.521277 42 H 3.383811 7.968600 4.847274 6.933355 6.052418 43 H 2.132497 7.987002 4.103281 6.554116 4.562709 44 H 2.800018 5.158784 2.677948 3.644739 2.561292 45 H 4.098949 4.602362 3.784039 2.559293 3.028778 46 H 4.242226 7.415055 6.259007 2.653804 3.060115 47 H 4.428844 8.596129 6.840318 3.881977 2.514162 48 H 3.069508 7.887973 5.750340 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815236 10.099850 7.351935 5.456910 42 H 11.091022 12.233370 13.910179 11.583251 9.502994 43 H 9.723191 11.144963 13.113465 11.541356 9.239331 44 H 6.056324 7.087378 9.032850 8.286788 6.107758 45 H 4.864630 5.513164 7.318928 6.656061 4.598682 46 H 5.799006 6.885490 8.468990 6.399615 4.061922 47 H 5.351695 6.963005 8.869606 7.555444 5.164462 48 H 6.691906 8.110870 9.929657 8.105709 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974590 4.513880 0.000000 45 H 4.571386 7.186944 6.069499 1.770132 0.000000 46 H 3.490844 6.387295 6.050751 4.763298 4.411552 47 H 4.893548 6.870186 5.983266 4.909132 4.829106 48 H 3.557946 5.131627 4.544969 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724519 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517348941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000094 0.000000774 0.000000297 2 9 0.000000330 0.000001097 0.000000638 3 9 -0.000000389 0.000000432 -0.000000034 4 8 -0.000000122 -0.000000004 -0.000000121 5 7 0.000000792 -0.000000141 0.000000290 6 7 0.000000711 -0.000000624 0.000000253 7 7 0.000000964 -0.000000502 0.000000446 8 7 -0.000000160 -0.000000135 0.000000046 9 7 -0.000000539 -0.000002105 -0.000001189 10 6 0.000000885 -0.000000817 0.000000260 11 6 0.000000948 -0.000000028 0.000000590 12 6 0.000000486 0.000000156 0.000000408 13 6 0.000000122 0.000000361 0.000000213 14 6 -0.000000228 0.000000568 0.000000110 15 6 -0.000000570 0.000000857 -0.000000056 16 6 -0.000000166 0.000000445 0.000000161 17 6 -0.000000040 0.000000306 0.000000050 18 6 -0.000000103 -0.000000027 -0.000000335 19 6 -0.000000237 -0.000001848 -0.000000792 20 6 -0.000000236 -0.000000501 -0.000000307 21 6 -0.000000112 -0.000000634 -0.000000444 22 6 -0.000000212 -0.000001049 -0.000000498 23 6 -0.000000407 -0.000001326 -0.000000805 24 6 -0.000000491 -0.000001195 -0.000000868 25 6 -0.000000487 -0.000000740 -0.000000564 26 6 -0.000000029 0.000000544 0.000000281 27 6 -0.000000069 0.000000374 -0.000000038 28 6 -0.000000156 0.000000582 0.000000083 29 6 -0.000000074 0.000000962 0.000000389 30 6 0.000000183 0.000001111 0.000000498 31 6 0.000000087 0.000001010 0.000000444 32 1 0.000000997 -0.000001137 0.000000172 33 1 0.000000914 0.000000196 0.000000678 34 1 -0.000000213 -0.000000141 -0.000000163 35 1 -0.000000042 0.000000957 0.000000330 36 1 -0.000000039 0.000000265 0.000000058 37 1 0.000000092 -0.000000495 -0.000000159 38 1 -0.000000032 -0.000001230 -0.000000484 39 1 -0.000000646 -0.000001388 -0.000000926 40 1 -0.000000550 -0.000000634 -0.000000558 41 1 -0.000000269 0.000000089 -0.000000135 42 1 -0.000000056 0.000001100 0.000000414 43 1 0.000000285 0.000001405 0.000000745 44 1 0.000000615 0.000000465 0.000000590 45 1 0.000000526 0.000000033 0.000000379 46 1 -0.000000759 0.000000545 -0.000000263 47 1 -0.000000772 0.000001043 -0.000000067 48 1 -0.000000639 0.000001026 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000061 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 88 DE= -1.23D-11 DEPred=-8.62D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00288 0.00313 0.00409 0.00670 Eigenvalues --- 0.00852 0.01027 0.01422 0.01552 0.01649 Eigenvalues --- 0.01823 0.01916 0.02058 0.02124 0.02125 Eigenvalues --- 0.02177 0.02189 0.02217 0.02222 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02263 0.02270 Eigenvalues --- 0.02290 0.02296 0.02307 0.02355 0.02466 Eigenvalues --- 0.02502 0.02550 0.02604 0.03209 0.04390 Eigenvalues --- 0.04667 0.04954 0.05205 0.05460 0.05530 Eigenvalues --- 0.05613 0.06012 0.06742 0.06908 0.07188 Eigenvalues --- 0.07365 0.08444 0.08562 0.09532 0.12597 Eigenvalues --- 0.15223 0.15633 0.15856 0.15973 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16025 0.16101 0.16261 0.17325 0.17389 Eigenvalues --- 0.18774 0.19396 0.21351 0.22016 0.22152 Eigenvalues --- 0.22765 0.23113 0.23259 0.23387 0.23715 Eigenvalues --- 0.24119 0.24556 0.24829 0.24988 0.24997 Eigenvalues --- 0.25128 0.25674 0.25828 0.26097 0.26973 Eigenvalues --- 0.28097 0.29535 0.29916 0.30199 0.31135 Eigenvalues --- 0.32251 0.33142 0.34034 0.34571 0.34653 Eigenvalues --- 0.34711 0.34917 0.34977 0.35144 0.35513 Eigenvalues --- 0.35543 0.35570 0.35596 0.35609 0.35688 Eigenvalues --- 0.35817 0.35956 0.36030 0.36288 0.36442 Eigenvalues --- 0.38501 0.40434 0.40975 0.42573 0.42776 Eigenvalues --- 0.43301 0.43582 0.46076 0.46211 0.46970 Eigenvalues --- 0.47080 0.47287 0.47513 0.47760 0.47952 Eigenvalues --- 0.48552 0.48762 0.49933 0.51167 0.52294 Eigenvalues --- 0.52861 0.53395 0.54012 0.56392 0.60035 Eigenvalues --- 0.64735 0.67187 1.30517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.56933967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06995910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 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R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -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 0.000044 0.000004 NO Predicted change in Energy=-3.293674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926459 6.673685 2 9 0 -1.989185 10.819248 2.821689 3 9 0 2.367822 9.375964 -0.054681 4 8 0 1.084464 8.418377 4.470085 5 7 0 1.125824 11.197565 5.089215 6 7 0 2.143367 10.918545 5.935387 7 7 0 2.701982 12.623257 4.566702 8 7 0 -0.492367 7.381509 6.489989 9 7 0 3.769330 4.254652 11.990050 10 6 0 3.060304 11.796740 5.583402 11 6 0 1.480063 12.213201 4.284129 12 6 0 -0.101810 10.427952 5.115953 13 6 0 -0.055069 9.191353 4.179762 14 6 0 -1.351202 8.339291 4.373916 15 6 0 -1.369001 7.117967 3.444001 16 6 0 -1.478376 7.879592 5.803380 17 6 0 -2.193859 7.228676 8.034185 18 6 0 -0.874550 7.012717 7.765499 19 6 0 2.985395 4.722454 11.278577 20 6 0 0.121003 6.429779 8.682261 21 6 0 -0.114475 6.371317 10.060178 22 6 0 0.818212 5.809997 10.914143 23 6 0 2.013881 5.301798 10.397222 24 6 0 2.264399 5.361814 9.023741 25 6 0 1.322459 5.922311 8.177961 26 6 0 0.069890 9.649341 2.730048 27 6 0 1.179061 9.294861 1.966313 28 6 0 1.283549 9.734262 0.658471 29 6 0 0.320784 10.524755 0.057938 30 6 0 -0.791018 10.885637 0.808395 31 6 0 -0.892830 10.445724 2.114721 32 1 0 4.018902 11.848137 6.080535 33 1 0 0.824906 12.618522 3.526705 34 1 0 0.912623 7.973316 5.323016 35 1 0 -2.207687 8.974829 4.140715 36 1 0 -2.744124 7.002893 8.934798 37 1 0 -1.027559 6.782089 10.475299 38 1 0 0.628874 5.770783 11.980392 39 1 0 3.191662 4.967613 8.624571 40 1 0 1.511213 5.963475 7.112511 41 1 0 1.954051 8.677395 2.399047 42 1 0 0.441167 10.847251 -0.969011 43 1 0 -1.579465 11.502604 0.394523 44 1 0 -0.929766 11.081027 4.841474 45 1 0 -0.239936 10.104686 6.146948 46 1 0 -0.486903 6.499180 3.616911 47 1 0 -2.260010 6.514171 3.627462 48 1 0 -1.377282 7.427923 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917723 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647799 4.234231 4.799738 0.000000 5 N 5.482030 3.871445 5.596467 2.847616 0.000000 6 N 5.977190 5.175226 6.189575 3.085324 1.352499 7 N 7.665658 5.320392 5.658070 4.506297 2.188582 8 N 2.551362 5.245469 7.415607 2.764327 4.375271 9 N 9.342020 12.661487 13.163115 9.005275 10.139708 10 C 7.254639 5.837799 6.174760 4.068999 2.084573 11 C 6.630317 4.014663 5.259591 3.819917 1.343564 12 C 4.117873 2.996489 5.825909 2.421318 1.449174 13 C 4.045189 2.869706 4.882108 1.407236 2.499300 14 C 2.847116 2.994431 5.875228 2.438847 3.849292 15 C 3.697787 3.804127 5.594923 2.960305 5.057075 16 C 1.734565 4.218173 7.165838 2.938726 4.277948 17 C 1.718386 6.332788 9.531501 4.986542 5.953589 18 C 2.540037 6.338244 8.789375 4.083303 5.355086 19 C 8.187407 11.551464 12.267000 7.976776 9.148403 20 C 3.984808 7.620147 9.490119 4.756596 6.054043 21 C 4.699680 8.700250 10.839745 6.072648 7.038572 22 C 6.072287 9.922796 11.637547 6.957041 7.940422 23 C 6.758193 10.190952 11.223474 6.760757 7.982710 24 C 6.291555 9.292040 9.926824 5.609866 7.129715 25 C 4.977351 7.977257 8.988709 4.476084 6.116153 26 C 5.273582 2.369995 3.620765 2.360584 3.012916 27 C 6.427568 3.618454 2.346091 2.654439 3.657271 28 C 7.590281 4.070320 1.346331 4.037275 4.668793 29 C 7.835923 3.614001 2.350056 4.948441 5.139505 30 C 6.923985 2.343793 3.605867 4.797163 4.700745 31 C 5.610622 1.356952 4.059869 3.683418 3.672580 32 H 8.042949 6.912004 6.817520 4.792465 3.126637 33 H 6.810402 3.413729 5.071597 4.312604 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239738 35 H 2.847544 2.278037 6.220734 3.355054 4.117343 36 H 2.453638 7.246006 10.610098 6.049409 6.881882 37 H 4.423387 8.706384 11.363858 6.572722 7.289952 38 H 6.768910 10.780680 12.683227 7.976342 8.785513 39 H 7.115219 9.734283 9.769426 5.797225 7.455115 40 H 4.919305 7.364949 7.984202 3.631952 5.624762 41 H 6.569799 4.507247 2.584567 2.261077 3.778124 42 H 8.867527 4.502978 2.590885 5.991413 6.106847 43 H 7.360216 2.554600 4.506157 5.763608 5.426949 44 H 4.183760 2.295741 6.144400 3.359279 2.073743 45 H 3.538292 3.824633 6.766951 2.722047 2.044135 46 H 4.193675 4.642437 5.468631 2.623055 5.181061 47 H 3.433605 4.388201 6.569998 3.939737 5.961106 48 H 4.592892 3.472065 4.882120 3.366862 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445819 6.432637 0.000000 9 N 9.149326 11.237387 7.628234 0.000000 10 C 1.317533 1.358382 5.739132 9.921237 0.000000 11 C 2.200627 1.319500 5.665823 11.311960 2.087752 12 C 2.439872 3.603095 3.364718 10.017413 3.477220 13 C 3.301293 4.419165 2.967139 9.999882 4.296952 14 C 4.615491 5.900664 2.476431 10.045378 5.733952 15 C 5.743529 6.938413 3.180564 10.374776 6.788718 16 C 4.729660 6.442602 1.300667 8.885578 5.999338 17 C 6.068905 8.068097 2.302819 7.749407 7.381041 18 C 5.264278 7.382549 1.381664 6.857068 6.567458 19 C 8.224977 10.370741 6.488141 1.157405 9.082189 20 C 5.637756 7.871369 2.467401 5.383580 6.859059 21 C 6.541333 8.786209 3.729549 4.825828 7.717251 22 C 7.255433 9.500479 4.874464 3.505107 8.323754 23 C 7.174440 9.384679 5.086545 2.591374 8.151818 24 C 6.358446 8.531425 4.254270 3.505655 7.340141 25 C 5.537633 7.736081 2.876125 4.827037 6.652876 26 C 4.022982 4.375544 4.426777 11.337378 4.657846 27 C 4.395428 4.489937 5.188279 11.514708 4.783493 28 C 5.476099 5.062857 6.534212 12.830040 5.627222 29 C 6.166140 5.513871 7.205032 13.913373 6.297115 30 C 5.907432 5.417126 6.681962 13.776652 6.201893 31 C 4.903014 4.865854 5.356562 12.553375 5.429941 32 H 2.098294 2.150995 6.361601 9.625261 1.081061 33 H 3.229553 2.145934 6.159754 12.257739 3.146797 34 H 3.250247 5.039422 1.919911 8.150986 4.393053 35 H 5.092206 6.131668 3.316638 10.936950 6.147867 36 H 6.943801 8.962635 3.345273 7.701460 8.240402 37 H 6.912007 9.107153 4.065517 5.629614 8.110981 38 H 8.083021 10.306161 5.830621 3.487293 9.118415 39 H 6.613942 8.678420 4.894425 3.488332 7.476827 40 H 5.132052 7.228538 2.532328 5.639996 6.226141 41 H 4.190978 4.563766 4.939644 10.716493 4.592845 42 H 7.111490 6.237756 8.277653 14.915639 7.120079 43 H 6.700879 6.082248 7.437736 14.683278 6.966953 44 H 3.266067 3.955196 4.073740 10.944543 4.121088 45 H 2.527303 4.182734 2.756282 9.189067 3.751296 46 H 5.641315 6.969606 3.005513 9.657271 6.671875 47 H 6.641895 7.926189 3.474320 10.554205 7.748354 48 H 6.090507 6.952427 4.187079 11.338847 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391030 1.551714 0.000000 14 C 4.799094 2.544426 1.563224 0.000000 15 C 5.897829 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976849 2.526392 1.506938 2.481674 17 C 7.239206 4.809169 4.825257 3.916772 4.665023 18 C 6.686491 4.391019 4.274987 3.672850 4.350966 19 C 10.358553 8.947708 8.922369 8.919750 9.277922 20 C 7.391791 5.362237 5.284864 4.937151 5.489361 21 C 8.368566 6.395452 6.521919 6.142963 6.775332 22 C 9.241004 7.469334 7.586045 7.340181 7.892890 23 C 9.242421 7.658029 7.620105 7.538592 7.942899 24 C 8.367831 6.821693 6.596168 6.599910 6.886157 25 C 7.400139 5.630740 5.345074 5.240326 5.575296 26 C 3.313176 2.515603 1.525463 2.537329 2.997997 27 C 3.738928 3.583959 2.536365 3.621036 3.662656 28 C 4.396494 4.719065 3.806066 4.763653 4.651903 29 C 4.696325 5.076561 4.348408 5.118540 5.091856 30 C 4.359010 4.386290 3.844260 4.417083 4.634201 31 C 3.668914 3.103776 2.557281 3.122679 3.614926 32 H 3.131461 4.464035 5.221942 6.637964 7.639065 33 H 1.080374 2.860614 3.598101 4.874939 5.922514 34 H 4.402034 2.664055 1.930563 2.481861 3.077032 35 H 4.909901 2.738134 2.163833 1.091722 2.153309 36 H 8.162095 5.770306 5.884790 4.952559 5.661542 37 H 8.609049 6.547665 6.810586 6.305276 7.047592 38 H 10.072821 8.327283 8.545052 8.269003 8.869971 39 H 8.617862 7.278232 6.938124 7.076292 7.229245 40 H 6.860013 5.149722 4.633946 4.619289 4.804836 41 H 4.034863 3.830482 2.733433 3.865116 3.816597 42 H 5.526356 6.123514 5.431216 6.168413 6.054663 43 H 4.999470 5.062632 4.689744 5.088636 5.344965 44 H 2.720245 1.089659 2.184909 2.813065 4.225127 45 H 3.297624 1.089279 2.176735 2.737731 4.183443 46 H 6.079817 4.222638 2.784075 2.169349 1.091280 47 H 6.848234 4.710745 3.511995 2.171218 1.091845 48 H 5.884023 4.244481 2.834341 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869691 6.254442 5.761902 10.288427 6.767350 27 C 4.877298 7.243257 6.561711 10.530338 7.377814 28 C 6.126836 8.530621 7.910376 11.865967 8.755132 29 C 6.576014 8.989331 8.553930 12.910058 9.549224 30 C 5.870148 8.219085 7.962900 12.722847 9.093086 31 C 4.531457 6.861642 6.611895 11.479230 7.764551 32 H 6.785737 7.984645 7.082814 8.880492 7.163881 33 H 5.739844 7.647271 7.230531 11.274180 8.085529 34 H 2.440576 4.189887 3.175289 7.094589 3.780701 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673274 3.401501 40 H 3.784571 4.022161 2.686851 4.590148 2.148079 41 H 4.899747 7.145538 6.290543 9.775034 6.920305 42 H 7.639170 10.054600 9.629456 13.928017 10.619022 43 H 6.510926 8.775441 8.659519 13.611430 9.864671 44 H 3.387539 5.160614 5.010400 9.858815 6.122897 45 H 2.569594 3.956123 3.547212 8.105850 4.479177 46 H 2.769332 4.791469 4.198186 8.597369 5.102170 47 H 2.685134 4.464762 4.392197 9.447968 5.588143 48 H 3.436935 5.698760 5.407202 10.257757 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070830 9.025840 7.925233 6.718588 27 C 8.702356 9.609274 9.365987 8.151938 7.069598 28 C 10.082459 10.990687 10.724896 9.489895 8.430612 29 C 10.839063 11.846246 11.706692 10.527070 9.387258 30 C 10.316602 11.422692 11.445188 10.360506 9.133011 31 C 8.963086 10.091950 10.173926 9.140502 7.882363 32 H 7.932081 8.370622 8.093729 7.335742 6.839986 33 H 9.088250 10.046407 10.107033 9.216797 8.168291 34 H 5.105099 5.995796 5.839293 4.726796 3.539109 35 H 6.797048 8.065455 8.393848 7.543035 6.170831 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263759 9.056432 8.681534 7.414577 6.433136 42 H 11.915777 12.912221 12.744283 11.544231 10.425872 43 H 11.040887 12.199059 12.305125 11.267119 10.007134 44 H 7.076789 8.229003 8.539958 7.771964 6.543470 45 H 5.409913 6.503090 6.797960 6.086252 4.904931 46 H 6.455288 7.444991 7.325317 6.172282 4.940622 47 H 6.782593 7.941475 8.097261 7.135687 5.821634 48 H 7.837338 8.942415 8.944938 7.838008 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626292 5.613443 6.430351 7.190208 7.201194 33 H 3.165557 3.688763 4.093420 4.082933 3.606011 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762663 4.037389 4.989138 5.046237 4.094203 36 H 7.308987 8.318912 9.601048 10.029747 9.215680 37 H 8.331533 9.142540 10.508409 11.151098 10.504480 38 H 10.046120 10.630315 12.013478 12.839006 12.368967 39 H 8.149198 8.191950 9.477373 10.607119 10.581936 40 H 5.904997 6.139365 7.478322 8.484656 8.322849 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739919 3.987994 4.920372 4.975493 4.040193 45 H 3.461002 4.488550 5.708030 6.129184 5.423442 46 H 3.319647 3.649074 4.727856 5.433590 5.217399 47 H 4.007877 4.724285 5.633890 5.957079 5.405071 48 H 2.671970 3.194760 3.927381 4.236570 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466804 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023648 4.981202 0.000000 35 H 2.827903 7.126655 4.780181 3.483849 0.000000 36 H 7.860905 8.795552 8.574424 5.230535 5.211481 37 H 9.129055 8.393185 9.261671 5.632881 6.806451 38 H 11.022800 9.123312 10.880936 7.018000 8.931547 39 H 9.437740 7.382279 9.493481 5.012837 8.081814 40 H 7.130770 6.479407 7.590696 2.756821 5.632943 41 H 3.363415 5.279258 4.251948 3.182749 4.521276 42 H 3.383811 7.968567 4.847280 6.933353 6.052413 43 H 2.132497 7.986979 4.103272 6.554115 4.562703 44 H 2.800028 5.158783 2.677944 3.644743 2.561292 45 H 4.098955 4.602362 3.784037 2.559296 3.028794 46 H 4.242235 7.415056 6.259020 2.653779 3.060115 47 H 4.428846 8.596133 6.840319 3.881960 2.514161 48 H 3.069515 7.887964 5.750347 3.754768 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744367 4.292300 4.950951 2.470218 0.000000 41 H 8.221487 8.815216 10.099834 7.351960 5.456941 42 H 11.091015 12.233354 13.910169 11.583272 9.503013 43 H 9.723175 11.144950 13.113462 11.541380 9.239350 44 H 6.056267 7.087342 9.032840 8.286846 6.107808 45 H 4.864585 5.513132 7.318922 6.656125 4.598746 46 H 5.799025 6.885480 8.468963 6.399547 4.061855 47 H 5.351732 6.963016 8.869595 7.555374 5.164393 48 H 6.691926 8.110867 9.929640 8.105656 5.719874 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974600 4.513891 0.000000 45 H 4.571378 7.186945 6.069506 1.770132 0.000000 46 H 3.490855 6.387309 6.050762 4.763297 4.411547 47 H 4.893552 6.870190 5.983268 4.909129 4.829110 48 H 3.557943 5.131633 4.544978 4.417829 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299103 0.0724514 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513395651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000030 0.000020 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2772 383. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000171 0.000000702 0.000000317 2 9 0.000000459 0.000001118 0.000000649 3 9 -0.000000229 0.000000353 -0.000000156 4 8 0.000000070 -0.000000175 -0.000000105 5 7 0.000000626 -0.000000042 0.000000364 6 7 0.000000708 -0.000000449 0.000000379 7 7 0.000001246 -0.000000555 0.000000545 8 7 -0.000000343 0.000000285 -0.000000248 9 7 -0.000000498 -0.000002073 -0.000001153 10 6 0.000001028 -0.000000732 0.000000139 11 6 0.000000678 -0.000000318 0.000000558 12 6 0.000000564 0.000000123 0.000000278 13 6 -0.000000315 0.000000310 0.000000093 14 6 -0.000000132 0.000000826 0.000000104 15 6 -0.000000719 0.000000831 -0.000000041 16 6 0.000000313 0.000000237 0.000000140 17 6 -0.000000104 0.000000147 -0.000000009 18 6 -0.000000194 -0.000000050 0.000000032 19 6 -0.000000366 -0.000001820 -0.000000916 20 6 -0.000000246 -0.000000525 -0.000000393 21 6 -0.000000104 -0.000000680 -0.000000314 22 6 -0.000000240 -0.000001074 -0.000000531 23 6 -0.000000338 -0.000001331 -0.000000800 24 6 -0.000000469 -0.000001159 -0.000000795 25 6 -0.000000466 -0.000000744 -0.000000551 26 6 0.000000009 0.000000595 0.000000228 27 6 -0.000000092 0.000000341 0.000000060 28 6 -0.000000422 0.000000668 0.000000217 29 6 0.000000033 0.000000957 0.000000314 30 6 0.000000173 0.000001109 0.000000574 31 6 0.000000052 0.000000955 0.000000469 32 1 0.000000993 -0.000001133 0.000000202 33 1 0.000000935 0.000000263 0.000000663 34 1 -0.000000141 -0.000000173 -0.000000098 35 1 -0.000000000 0.000000953 0.000000399 36 1 -0.000000058 0.000000238 0.000000070 37 1 0.000000072 -0.000000528 -0.000000139 38 1 -0.000000069 -0.000001236 -0.000000501 39 1 -0.000000632 -0.000001336 -0.000000951 40 1 -0.000000490 -0.000000616 -0.000000595 41 1 -0.000000310 0.000000085 -0.000000172 42 1 -0.000000074 0.000001106 0.000000404 43 1 0.000000273 0.000001430 0.000000739 44 1 0.000000628 0.000000504 0.000000531 45 1 0.000000477 0.000000005 0.000000345 46 1 -0.000000731 0.000000548 -0.000000250 47 1 -0.000000742 0.000001053 -0.000000070 48 1 -0.000000641 0.000001005 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000057 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= -2.55D-11 DEPred=-3.29D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00249 0.00301 0.00410 0.00702 Eigenvalues --- 0.00854 0.01022 0.01437 0.01544 0.01650 Eigenvalues --- 0.01823 0.01914 0.02046 0.02124 0.02125 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02232 Eigenvalues --- 0.02237 0.02239 0.02262 0.02263 0.02271 Eigenvalues --- 0.02293 0.02296 0.02304 0.02358 0.02467 Eigenvalues --- 0.02499 0.02551 0.02602 0.03209 0.04387 Eigenvalues --- 0.04674 0.04970 0.05201 0.05455 0.05534 Eigenvalues --- 0.05611 0.06002 0.06742 0.06908 0.07321 Eigenvalues --- 0.07372 0.08453 0.08551 0.09521 0.12624 Eigenvalues --- 0.15174 0.15721 0.15854 0.15975 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16023 0.16097 0.16243 0.17319 0.17473 Eigenvalues --- 0.18771 0.19410 0.21305 0.22026 0.22230 Eigenvalues --- 0.22764 0.23115 0.23340 0.23388 0.23729 Eigenvalues --- 0.24123 0.24554 0.24835 0.24989 0.24997 Eigenvalues --- 0.25145 0.25663 0.25834 0.26084 0.27271 Eigenvalues --- 0.28230 0.29538 0.29983 0.30237 0.31242 Eigenvalues --- 0.32232 0.33156 0.33997 0.34564 0.34659 Eigenvalues --- 0.34718 0.34926 0.34980 0.35140 0.35510 Eigenvalues --- 0.35542 0.35570 0.35599 0.35612 0.35693 Eigenvalues --- 0.35816 0.35956 0.36038 0.36278 0.36458 Eigenvalues --- 0.38638 0.40532 0.40976 0.42567 0.42775 Eigenvalues --- 0.43366 0.43688 0.46103 0.46320 0.46959 Eigenvalues --- 0.47065 0.47291 0.47475 0.47771 0.47917 Eigenvalues --- 0.48559 0.48834 0.49732 0.51174 0.52313 Eigenvalues --- 0.52880 0.53394 0.54012 0.56524 0.60054 Eigenvalues --- 0.65018 0.67170 1.30590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.05686365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56099 0.43901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 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-0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 -0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.856510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926432 6.673676 2 9 0 -1.989185 10.819257 2.821692 3 9 0 2.367813 9.375959 -0.054686 4 8 0 1.084460 8.418375 4.470082 5 7 0 1.125831 11.197557 5.089220 6 7 0 2.143365 10.918533 5.935402 7 7 0 2.702008 12.623228 4.566708 8 7 0 -0.492367 7.381516 6.489990 9 7 0 3.769342 4.254683 11.990055 10 6 0 3.060314 11.796716 5.583417 11 6 0 1.480086 12.213183 4.284130 12 6 0 -0.101809 10.427953 5.115952 13 6 0 -0.055072 9.191354 4.179760 14 6 0 -1.351208 8.339296 4.373916 15 6 0 -1.369014 7.117975 3.443997 16 6 0 -1.478379 7.879591 5.803378 17 6 0 -2.193866 7.228652 8.034176 18 6 0 -0.874552 7.012712 7.765496 19 6 0 2.985404 4.722478 11.278581 20 6 0 0.121003 6.429781 8.682260 21 6 0 -0.114482 6.371306 10.060175 22 6 0 0.818207 5.809994 10.914141 23 6 0 2.013887 5.301815 10.397224 24 6 0 2.264412 5.361844 9.023745 25 6 0 1.322469 5.922333 8.177963 26 6 0 0.069887 9.649342 2.730047 27 6 0 1.179055 9.294858 1.966310 28 6 0 1.283542 9.734260 0.658468 29 6 0 0.320780 10.524757 0.057937 30 6 0 -0.791020 10.885643 0.808396 31 6 0 -0.892832 10.445729 2.114722 32 1 0 4.018908 11.848107 6.080557 33 1 0 0.824939 12.618506 3.526698 34 1 0 0.912621 7.973317 5.323015 35 1 0 -2.207691 8.974838 4.140721 36 1 0 -2.744133 7.002855 8.934785 37 1 0 -1.027574 6.782063 10.475294 38 1 0 0.628864 5.770770 11.980389 39 1 0 3.191683 4.967659 8.624578 40 1 0 1.511230 5.963507 7.112514 41 1 0 1.954043 8.677389 2.399042 42 1 0 0.441162 10.847255 -0.969012 43 1 0 -1.579465 11.502613 0.394526 44 1 0 -0.929759 11.081033 4.841469 45 1 0 -0.239942 10.104687 6.146946 46 1 0 -0.486918 6.499185 3.616901 47 1 0 -2.260025 6.514181 3.627460 48 1 0 -1.377300 7.427935 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482048 3.871449 5.596473 2.847613 0.000000 6 N 5.977200 5.175231 6.189593 3.085326 1.352499 7 N 7.665678 5.320403 5.658067 4.506284 2.188582 8 N 2.551362 5.245468 7.415606 2.764324 4.375259 9 N 9.342020 12.661482 13.163112 9.005272 10.139683 10 C 7.254652 5.837807 6.174773 4.068993 2.084573 11 C 6.630340 4.014673 5.259583 3.819904 1.343564 12 C 4.117893 2.996487 5.825909 2.421319 1.449174 13 C 4.045197 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849291 15 C 3.697773 3.804124 5.594921 2.960308 5.057075 16 C 1.734565 4.218176 7.165837 2.938726 4.277947 17 C 1.718386 6.332797 9.531501 4.986544 5.953601 18 C 2.540037 6.338247 8.789374 4.083303 5.355083 19 C 8.187407 11.551459 12.266998 7.976773 9.148379 20 C 3.984808 7.620147 9.490118 4.756595 6.054031 21 C 4.699680 8.700253 10.839747 6.072651 7.038570 22 C 6.072287 9.922797 11.637549 6.957043 7.940414 23 C 6.758193 10.190948 11.223472 6.760754 7.982689 24 C 6.291555 9.292034 9.926817 5.609858 7.129684 25 C 4.977351 7.977252 8.988703 4.476076 6.116125 26 C 5.273588 2.369995 3.620765 2.360585 3.012921 27 C 6.427570 3.618454 2.346091 2.654439 3.657276 28 C 7.590283 4.070320 1.346332 4.037275 4.668799 29 C 7.835928 3.614001 2.350057 4.948442 5.139511 30 C 6.923992 2.343793 3.605867 4.797163 4.700752 31 C 5.610631 1.356952 4.059869 3.683418 3.672586 32 H 8.042958 6.912012 6.817539 4.792461 3.126637 33 H 6.810432 3.413740 5.071576 4.312589 2.133332 34 H 4.118743 4.772469 5.744968 0.977292 3.239729 35 H 2.847545 2.278039 6.220737 3.355054 4.117342 36 H 2.453638 7.246017 10.610098 6.049412 6.881898 37 H 4.423387 8.706391 11.363864 6.572729 7.289961 38 H 6.768910 10.780683 12.683231 7.976346 8.785511 39 H 7.115219 9.734273 9.769416 5.797212 7.455074 40 H 4.919305 7.364941 7.984192 3.631936 5.624725 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867531 4.502978 2.590885 5.991413 6.106854 43 H 7.360225 2.554600 4.506157 5.763608 5.426955 44 H 4.183791 2.295737 6.144395 3.359279 2.073743 45 H 3.538310 3.824627 6.766954 2.722051 2.044135 46 H 4.193662 4.642433 5.468625 2.623058 5.181060 47 H 3.433582 4.388200 6.569996 3.939739 5.961105 48 H 4.592880 3.472059 4.882121 3.366867 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445801 6.432619 0.000000 9 N 9.149290 11.237341 7.628234 0.000000 10 C 1.317533 1.358382 5.739112 9.921189 0.000000 11 C 2.200627 1.319500 5.665809 11.311927 2.087752 12 C 2.439872 3.603095 3.364713 10.017403 3.477220 13 C 3.301296 4.419161 2.967137 9.999878 4.296952 14 C 4.615490 5.900661 2.476433 10.045380 5.733949 15 C 5.743532 6.938409 3.180572 10.374790 6.788717 16 C 4.729655 6.442599 1.300667 8.885578 5.999332 17 C 6.068908 8.068108 2.302819 7.749407 7.381046 18 C 5.264267 7.382542 1.381664 6.857068 6.567445 19 C 8.224943 10.370699 6.488141 1.157405 9.082145 20 C 5.637736 7.871349 2.467401 5.383580 6.859035 21 C 6.541322 8.786200 3.729549 4.825828 7.717238 22 C 7.255416 9.500462 4.874464 3.505107 8.323732 23 C 7.174409 9.384643 5.086545 2.591374 8.151779 24 C 6.358404 8.531375 4.254270 3.505655 7.340088 25 C 5.537595 7.736038 2.876125 4.827038 6.652830 26 C 4.022992 4.375545 4.426775 11.337374 4.657853 27 C 4.395442 4.489934 5.188277 11.514705 4.783502 28 C 5.476115 5.062858 6.534211 12.830036 5.627234 29 C 6.166155 5.513877 7.205031 13.913369 6.297130 30 C 5.907444 5.417135 6.681962 13.776648 6.201907 31 C 4.903023 4.865862 5.356561 12.553371 5.429951 32 H 2.098294 2.150995 6.361578 9.625203 1.081061 33 H 3.229553 2.145934 6.159745 12.257710 3.146797 34 H 3.250238 5.039403 1.919909 8.150982 4.393037 35 H 5.092203 6.131669 3.316637 10.936948 6.147865 36 H 6.943808 8.962653 3.345273 7.701460 8.240411 37 H 6.912008 9.107161 4.065518 5.629614 8.110983 38 H 8.083009 10.306152 5.830621 3.487293 9.118400 39 H 6.613890 8.678354 4.894425 3.488332 7.476760 40 H 5.132005 7.228483 2.532328 5.639996 6.226085 41 H 4.190992 4.563757 4.939642 10.716491 4.592851 42 H 7.111506 6.237764 8.277653 14.915636 7.120095 43 H 6.700890 6.082261 7.437735 14.683273 6.966967 44 H 3.266066 3.955198 4.073740 10.944536 4.121089 45 H 2.527301 4.182735 2.756276 9.189060 3.751296 46 H 5.641319 6.969597 3.005525 9.657290 6.671872 47 H 6.641894 7.926186 3.474329 10.554221 7.748351 48 H 6.090513 6.952425 4.187087 11.338861 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391026 1.551714 0.000000 14 C 4.799092 2.544426 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976852 2.526393 1.506938 2.481673 17 C 7.239221 4.809185 4.825262 3.916772 4.665016 18 C 6.686489 4.391023 4.274988 3.672851 4.350968 19 C 10.358522 8.947699 8.922365 8.919752 9.277935 20 C 7.391778 5.362235 5.284864 4.937152 5.489368 21 C 8.368564 6.395457 6.521922 6.142964 6.775336 22 C 9.240994 7.469335 7.586046 7.340182 7.892897 23 C 9.242395 7.658021 7.620102 7.538593 7.942911 24 C 8.367793 6.821678 6.596160 6.599911 6.886172 25 C 7.400106 5.630727 5.345066 5.240327 5.575310 26 C 3.313173 2.515603 1.525463 2.537328 2.997995 27 C 3.738921 3.583959 2.536365 3.621035 3.662654 28 C 4.396489 4.719065 3.806066 4.763653 4.651900 29 C 4.696326 5.076561 4.348408 5.118541 5.091853 30 C 4.359015 4.386289 3.844260 4.417084 4.634198 31 C 3.668919 3.103775 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221942 6.637961 7.639065 33 H 1.080374 2.860614 3.598094 4.874939 5.922508 34 H 4.402018 2.664053 1.930563 2.481864 3.077041 35 H 4.909903 2.738131 2.163833 1.091722 2.153310 36 H 8.162116 5.770325 5.884797 4.952558 5.661533 37 H 8.609061 6.547678 6.810593 6.305277 7.047592 38 H 10.072818 8.327288 8.545055 8.269004 8.869976 39 H 8.617811 7.278211 6.938114 7.076293 7.229263 40 H 6.859969 5.149702 4.633933 4.619290 4.804854 41 H 4.034852 3.830483 2.733434 3.865115 3.816597 42 H 5.526357 6.123514 5.431217 6.168414 6.054660 43 H 4.999478 5.062631 4.689744 5.088637 5.344961 44 H 2.720247 1.089659 2.184909 2.813067 4.225128 45 H 3.297626 1.089279 2.176735 2.737727 4.183442 46 H 6.079808 4.222639 2.784075 2.169349 1.091280 47 H 6.848231 4.710745 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761903 10.288424 6.767350 27 C 4.877298 7.243259 6.561711 10.530335 7.377813 28 C 6.126836 8.530622 7.910376 11.865964 8.755131 29 C 6.576015 8.989335 8.553931 12.910055 9.549224 30 C 5.870150 8.219091 7.962902 12.722844 9.093086 31 C 4.531459 6.861648 6.611897 11.479226 7.764551 32 H 6.785729 7.984645 7.082797 8.880437 7.163852 33 H 5.739849 7.647291 7.230532 11.274154 8.085521 34 H 2.440576 4.189890 3.175289 7.094586 3.780699 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401501 40 H 3.784570 4.022161 2.686851 4.590148 2.148079 41 H 4.899746 7.145538 6.290542 9.775032 6.920304 42 H 7.639171 10.054603 9.629457 13.928014 10.619021 43 H 6.510929 8.775448 8.659521 13.611426 9.864672 44 H 3.387549 5.160638 5.010411 9.858810 6.122901 45 H 2.569595 3.956139 3.547216 8.105844 4.479177 46 H 2.769332 4.791462 4.198191 8.597386 5.102181 47 H 2.685132 4.464749 4.392198 9.447982 5.588149 48 H 3.436934 5.698754 5.407205 10.257770 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070831 9.025837 7.925226 6.718582 27 C 8.702359 9.609276 9.365984 8.151932 7.069592 28 C 10.082461 10.990689 10.724894 9.489889 8.430606 29 C 10.839066 11.846248 11.706690 10.527064 9.387252 30 C 10.316605 11.422693 11.445185 10.360500 9.133006 31 C 8.963089 10.091951 10.173923 9.140496 7.882357 32 H 7.932063 8.370593 8.093681 7.335681 6.839933 33 H 9.088252 10.046402 10.107012 9.216764 8.168263 34 H 5.105101 5.995796 5.839290 4.726788 3.539101 35 H 6.797046 8.065453 8.393846 7.543033 6.170830 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263762 9.056434 8.681532 7.414570 6.433129 42 H 11.915780 12.912223 12.744280 11.544226 10.425867 43 H 11.040890 12.199060 12.305123 11.267113 10.007129 44 H 7.076799 8.229009 8.539954 7.771954 6.543463 45 H 5.409920 6.503093 6.797955 6.086240 4.904920 46 H 6.455296 7.445002 7.325333 6.172303 4.940640 47 H 6.782594 7.941481 8.097274 7.135705 5.821651 48 H 7.837342 8.942422 8.944950 7.838023 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626301 5.613455 6.430368 7.190226 7.201210 33 H 3.165548 3.688745 4.093402 4.082923 3.606009 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762665 4.037391 4.989140 5.046240 4.094206 36 H 7.308992 8.318914 9.601050 10.029751 9.215687 37 H 8.331540 9.142547 10.508416 11.151105 10.504486 38 H 10.046124 10.630320 12.013482 12.839009 12.368970 39 H 8.149188 8.191939 9.477363 10.607109 10.581926 40 H 5.904987 6.139354 7.478311 8.484647 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488551 5.708031 6.129184 5.423439 46 H 3.319643 3.649069 4.727850 5.433583 5.217393 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671969 3.194761 3.927381 4.236568 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466816 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023633 4.981187 0.000000 35 H 2.827905 7.126653 4.780187 3.483850 0.000000 36 H 7.860913 8.795556 8.574451 5.230538 5.211481 37 H 9.129062 8.393182 9.261687 5.632887 6.806449 38 H 11.022803 9.123291 10.880938 7.018002 8.931545 39 H 9.437730 7.382202 9.493436 5.012826 8.081813 40 H 7.130761 6.479344 7.590658 2.756806 5.632943 41 H 3.363415 5.279268 4.251927 3.182750 4.521277 42 H 3.383811 7.968588 4.847270 6.933354 6.052416 43 H 2.132497 7.986996 4.103276 6.554115 4.562707 44 H 2.800023 5.158784 2.677949 3.644743 2.561292 45 H 4.098952 4.602361 3.784040 2.559297 3.028784 46 H 4.242230 7.415055 6.259009 2.653790 3.060115 47 H 4.428845 8.596130 6.840317 3.881967 2.514162 48 H 3.069511 7.887969 5.750340 3.754778 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221487 8.815222 10.099839 7.351949 5.456928 42 H 11.091019 12.233360 13.910173 11.583263 9.503005 43 H 9.723183 11.144956 13.113465 11.541371 9.239343 44 H 6.056296 7.087361 9.032849 8.286829 6.107794 45 H 4.864605 5.513147 7.318929 6.656108 4.598728 46 H 5.799016 6.885483 8.468972 6.399571 4.061879 47 H 5.351715 6.963010 8.869597 7.555398 5.164417 48 H 6.691917 8.110868 9.929646 8.105674 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974594 4.513885 0.000000 45 H 4.571382 7.186944 6.069502 1.770132 0.000000 46 H 3.490851 6.387303 6.050756 4.763298 4.411549 47 H 4.893552 6.870189 5.983267 4.909131 4.829107 48 H 3.557946 5.131631 4.544973 4.417826 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514810428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000012 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3317 1967. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000017 0.000000784 0.000000290 2 9 0.000000348 0.000001108 0.000000663 3 9 -0.000000341 0.000000407 -0.000000077 4 8 -0.000000123 -0.000000039 -0.000000107 5 7 0.000000700 -0.000000041 0.000000410 6 7 0.000000831 -0.000000760 0.000000194 7 7 0.000000926 -0.000000395 0.000000528 8 7 -0.000000255 -0.000000013 -0.000000183 9 7 -0.000000372 -0.000002196 -0.000001036 10 6 0.000000898 -0.000000764 0.000000283 11 6 0.000000931 -0.000000164 0.000000402 12 6 0.000000465 0.000000192 0.000000379 13 6 0.000000020 0.000000279 0.000000169 14 6 -0.000000178 0.000000697 0.000000134 15 6 -0.000000630 0.000000805 -0.000000076 16 6 -0.000000103 0.000000405 0.000000029 17 6 -0.000000046 0.000000282 0.000000047 18 6 -0.000000218 -0.000000086 -0.000000032 19 6 -0.000000718 -0.000001572 -0.000001228 20 6 -0.000000230 -0.000000495 -0.000000385 21 6 -0.000000068 -0.000000676 -0.000000267 22 6 -0.000000020 -0.000001130 -0.000000552 23 6 -0.000000278 -0.000001394 -0.000000681 24 6 -0.000000509 -0.000001229 -0.000000622 25 6 -0.000000399 -0.000000786 -0.000000562 26 6 0.000000019 0.000000571 0.000000225 27 6 -0.000000163 0.000000396 0.000000061 28 6 -0.000000209 0.000000606 0.000000101 29 6 -0.000000037 0.000000949 0.000000364 30 6 0.000000141 0.000001125 0.000000545 31 6 0.000000187 0.000000933 0.000000450 32 1 0.000000993 -0.000001138 0.000000201 33 1 0.000000948 0.000000196 0.000000714 34 1 -0.000000169 -0.000000131 -0.000000176 35 1 -0.000000003 0.000000937 0.000000377 36 1 -0.000000038 0.000000279 0.000000082 37 1 0.000000075 -0.000000461 -0.000000154 38 1 -0.000000048 -0.000001190 -0.000000547 39 1 -0.000000689 -0.000001382 -0.000000956 40 1 -0.000000543 -0.000000649 -0.000000593 41 1 -0.000000289 0.000000095 -0.000000146 42 1 -0.000000057 0.000001104 0.000000395 43 1 0.000000269 0.000001416 0.000000733 44 1 0.000000654 0.000000450 0.000000586 45 1 0.000000498 0.000000049 0.000000351 46 1 -0.000000760 0.000000558 -0.000000261 47 1 -0.000000752 0.000001055 -0.000000072 48 1 -0.000000642 0.000001015 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002196 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000087 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 90 DE= 6.82D-12 DEPred=-1.86D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00297 0.00362 0.00415 0.00689 Eigenvalues --- 0.00853 0.01025 0.01428 0.01574 0.01645 Eigenvalues --- 0.01823 0.01914 0.02051 0.02123 0.02125 Eigenvalues --- 0.02177 0.02190 0.02217 0.02222 0.02232 Eigenvalues --- 0.02238 0.02241 0.02262 0.02263 0.02270 Eigenvalues --- 0.02291 0.02296 0.02310 0.02355 0.02454 Eigenvalues --- 0.02505 0.02550 0.02615 0.03208 0.04395 Eigenvalues --- 0.04662 0.04945 0.05205 0.05439 0.05531 Eigenvalues --- 0.05613 0.06016 0.06743 0.06901 0.07079 Eigenvalues --- 0.07464 0.08437 0.08560 0.09527 0.12574 Eigenvalues --- 0.15177 0.15669 0.15855 0.15974 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16024 0.16096 0.16255 0.17314 0.17402 Eigenvalues --- 0.18772 0.19422 0.21354 0.22023 0.22195 Eigenvalues --- 0.22933 0.23203 0.23283 0.23444 0.23733 Eigenvalues --- 0.24123 0.24555 0.24828 0.24988 0.24996 Eigenvalues --- 0.25140 0.25708 0.25839 0.26091 0.27192 Eigenvalues --- 0.28245 0.29556 0.29966 0.30219 0.31037 Eigenvalues --- 0.32238 0.33152 0.34034 0.34555 0.34660 Eigenvalues --- 0.34713 0.34888 0.34975 0.35130 0.35508 Eigenvalues --- 0.35539 0.35571 0.35600 0.35613 0.35684 Eigenvalues --- 0.35815 0.35950 0.36038 0.36286 0.36476 Eigenvalues --- 0.38543 0.40540 0.40841 0.42614 0.42761 Eigenvalues --- 0.43336 0.43648 0.46097 0.46266 0.46957 Eigenvalues --- 0.47086 0.47290 0.47506 0.47700 0.47913 Eigenvalues --- 0.48558 0.48820 0.49822 0.51175 0.52306 Eigenvalues --- 0.52882 0.53383 0.54016 0.56505 0.60021 Eigenvalues --- 0.64918 0.67212 1.30491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.48416602D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00709255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45791 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 -0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 0.00001 0.00001 1.27113 D6 -0.83632 0.00000 0.00000 0.00001 0.00001 -0.83630 D7 -2.93514 -0.00000 0.00000 0.00001 0.00001 -2.93513 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00001 0.00001 3.11827 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 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0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.030254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926491 6.673695 2 9 0 -1.989187 10.819236 2.821682 3 9 0 2.367834 9.375968 -0.054675 4 8 0 1.084470 8.418383 4.470090 5 7 0 1.125814 11.197577 5.089211 6 7 0 2.143363 10.918562 5.935378 7 7 0 2.701952 12.623293 4.566706 8 7 0 -0.492365 7.381500 6.489987 9 7 0 3.769318 4.254611 11.990039 10 6 0 3.060287 11.796773 5.583399 11 6 0 1.480038 12.213223 4.284133 12 6 0 -0.101814 10.427954 5.115952 13 6 0 -0.055065 9.191353 4.179762 14 6 0 -1.351196 8.339286 4.373915 15 6 0 -1.368985 7.117958 3.444005 16 6 0 -1.478372 7.879594 5.803381 17 6 0 -2.193849 7.228707 8.034196 18 6 0 -0.874546 7.012724 7.765502 19 6 0 2.985386 4.722422 11.278568 20 6 0 0.121004 6.429777 8.682262 21 6 0 -0.114460 6.371337 10.060182 22 6 0 0.818223 5.810008 10.914144 23 6 0 2.013875 5.301776 10.397216 24 6 0 2.264380 5.361769 9.023732 25 6 0 1.322443 5.922276 8.177955 26 6 0 0.069895 9.649339 2.730048 27 6 0 1.179069 9.294863 1.966316 28 6 0 1.283558 9.734261 0.658473 29 6 0 0.320790 10.524748 0.057937 30 6 0 -0.791016 10.885626 0.808390 31 6 0 -0.892828 10.445716 2.114717 32 1 0 4.018885 11.848178 6.080531 33 1 0 0.824874 12.618542 3.526713 34 1 0 0.912627 7.973317 5.323018 35 1 0 -2.207683 8.974820 4.140708 36 1 0 -2.744113 7.002938 8.934815 37 1 0 -1.027531 6.782136 10.475307 38 1 0 0.628896 5.770813 11.980395 39 1 0 3.191630 4.967542 8.624557 40 1 0 1.511187 5.963423 7.112502 41 1 0 1.954061 8.677402 2.399054 42 1 0 0.441174 10.847242 -0.969013 43 1 0 -1.579465 11.502587 0.394515 44 1 0 -0.929776 11.081022 4.841472 45 1 0 -0.239938 10.104688 6.146947 46 1 0 -0.486886 6.499176 3.616922 47 1 0 -2.259993 6.514159 3.627465 48 1 0 -1.377264 7.427910 2.397756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917708 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647794 4.234231 4.799738 0.000000 5 N 5.482005 3.871442 5.596466 2.847619 0.000000 6 N 5.977172 5.175223 6.189565 3.085323 1.352499 7 N 7.665631 5.320387 5.658084 4.506312 2.188582 8 N 2.551362 5.245471 7.415608 2.764330 4.375285 9 N 9.342020 12.661495 13.163114 9.005278 10.139739 10 C 7.254618 5.837795 6.174760 4.069008 2.084573 11 C 6.630289 4.014659 5.259605 3.819930 1.343564 12 C 4.117849 2.996490 5.825909 2.421318 1.449174 13 C 4.045180 2.869706 4.882108 1.407236 2.499301 14 C 2.847118 2.994430 5.875228 2.438847 3.849292 15 C 3.697803 3.804128 5.594925 2.960304 5.057076 16 C 1.734564 4.218169 7.165839 2.938727 4.277947 17 C 1.718386 6.332779 9.531501 4.986538 5.953573 18 C 2.540037 6.338242 8.789375 4.083302 5.355087 19 C 8.187406 11.551470 12.266999 7.976778 9.148431 20 C 3.984808 7.620148 9.490118 4.756597 6.054054 21 C 4.699681 8.700246 10.839738 6.072640 7.038566 22 C 6.072287 9.922795 11.637540 6.957035 7.940425 23 C 6.758192 10.190957 11.223473 6.760759 7.982734 24 C 6.291554 9.292050 9.926830 5.609878 7.129757 25 C 4.977349 7.977266 8.988716 4.476097 6.116191 26 C 5.273575 2.369995 3.620764 2.360585 3.012915 27 C 6.427565 3.618454 2.346091 2.654440 3.657271 28 C 7.590279 4.070320 1.346331 4.037276 4.668792 29 C 7.835919 3.614001 2.350056 4.948442 5.139502 30 C 6.923977 2.343794 3.605867 4.797164 4.700743 31 C 5.610613 1.356953 4.059869 3.683418 3.672578 32 H 8.042930 6.912000 6.817517 4.792474 3.126636 33 H 6.810371 3.413724 5.071622 4.312619 2.133332 34 H 4.118735 4.772469 5.744966 0.977292 3.239748 35 H 2.847543 2.278035 6.220732 3.355054 4.117343 36 H 2.453638 7.245994 10.610098 6.049404 6.881859 37 H 4.423389 8.706374 11.363846 6.572708 7.289928 38 H 6.768911 10.780676 12.683216 7.976331 8.785506 39 H 7.115218 9.734298 9.769438 5.797243 7.455172 40 H 4.919302 7.364963 7.984218 3.631977 5.624818 41 H 6.569798 4.507247 2.584567 2.261077 3.778124 42 H 8.867522 4.502978 2.590884 5.991413 6.106845 43 H 7.360207 2.554600 4.506157 5.763608 5.426946 44 H 4.183728 2.295743 6.144403 3.359279 2.073743 45 H 3.538266 3.824635 6.766950 2.722045 2.044135 46 H 4.193691 4.642438 5.468636 2.623054 5.181062 47 H 3.433631 4.388201 6.569999 3.939736 5.961107 48 H 4.592907 3.472068 4.882120 3.366859 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445836 6.432656 0.000000 9 N 9.149365 11.237435 7.628234 0.000000 10 C 1.317533 1.358382 5.739153 9.921288 0.000000 11 C 2.200627 1.319500 5.665838 11.311997 2.087752 12 C 2.439872 3.603095 3.364727 10.017430 3.477220 13 C 3.301291 4.419172 2.967143 9.999887 4.296956 14 C 4.615493 5.900669 2.476430 10.045376 5.733956 15 C 5.743528 6.938422 3.180554 10.374758 6.788724 16 C 4.729663 6.442604 1.300667 8.885578 5.999342 17 C 6.068894 8.068080 2.302819 7.749407 7.381029 18 C 5.264285 7.382554 1.381664 6.857067 6.567465 19 C 8.225013 10.370785 6.488140 1.157405 9.082236 20 C 5.637774 7.871387 2.467401 5.383580 6.859080 21 C 6.541332 8.786205 3.729548 4.825828 7.717251 22 C 7.255441 9.500486 4.874463 3.505107 8.323764 23 C 7.174472 9.384716 5.086544 2.591374 8.151859 24 C 6.358500 8.531487 4.254271 3.505655 7.340206 25 C 5.537683 7.736135 2.876126 4.827037 6.652934 26 C 4.022976 4.375551 4.426779 11.337382 4.657846 27 C 4.395420 4.489949 5.188280 11.514710 4.783495 28 C 5.476090 5.062868 6.534214 12.830041 5.627221 29 C 6.166132 5.513876 7.205033 13.913375 6.297112 30 C 5.907425 5.417126 6.681963 13.776656 6.201889 31 C 4.903009 4.865855 5.356564 12.553381 5.429939 32 H 2.098294 2.150995 6.361623 9.625321 1.081061 33 H 3.229553 2.145934 6.159766 12.257771 3.146797 34 H 3.250256 5.039441 1.919914 8.150989 4.393069 35 H 5.092207 6.131668 3.316639 10.936951 6.147868 36 H 6.943785 8.962610 3.345274 7.701459 8.240382 37 H 6.911986 9.107125 4.065516 5.629614 8.110956 38 H 8.083017 10.306155 5.830620 3.487293 9.118411 39 H 6.614014 8.678505 4.894426 3.488332 7.476917 40 H 5.132122 7.228614 2.532329 5.639996 6.226222 41 H 4.190969 4.563783 4.939645 10.716493 4.592850 42 H 7.111481 6.237761 8.277654 14.915641 7.120075 43 H 6.700873 6.082244 7.437737 14.683283 6.966948 44 H 3.266068 3.955192 4.073744 10.944559 4.121087 45 H 2.527306 4.182732 2.756292 9.189083 3.751296 46 H 5.641314 6.969619 3.005500 9.657247 6.671882 47 H 6.641895 7.926196 3.474309 10.554183 7.748359 48 H 6.090504 6.952435 4.187070 11.338828 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391037 1.551714 0.000000 14 C 4.799097 2.544426 1.563224 0.000000 15 C 5.897836 3.918826 2.562555 1.535152 0.000000 16 C 5.462659 2.976845 2.526391 1.506938 2.481674 17 C 7.239187 4.809152 4.825250 3.916773 4.665031 18 C 6.686493 4.391016 4.274985 3.672849 4.350963 19 C 10.358586 8.947723 8.922373 8.919748 9.277906 20 C 7.391804 5.362242 5.284866 4.937150 5.489353 21 C 8.368560 6.395444 6.521913 6.142961 6.775328 22 C 9.241007 7.469332 7.586041 7.340178 7.892882 23 C 9.242450 7.658042 7.620109 7.538590 7.942884 24 C 8.367880 6.821719 6.596179 6.599908 6.886138 25 C 7.400182 5.630764 5.345085 5.240325 5.575278 26 C 3.313184 2.515604 1.525463 2.537329 2.997999 27 C 3.738941 3.583959 2.536365 3.621036 3.662658 28 C 4.396506 4.719066 3.806066 4.763654 4.651905 29 C 4.696332 5.076562 4.348408 5.118540 5.091858 30 C 4.359012 4.386291 3.844260 4.417082 4.634203 31 C 3.668916 3.103777 2.557281 3.122679 3.614928 32 H 3.131461 4.464035 5.221945 6.637969 7.639070 33 H 1.080374 2.860613 3.598109 4.874942 5.922523 34 H 4.402050 2.664059 1.930563 2.481860 3.077025 35 H 4.909900 2.738135 2.163834 1.091722 2.153309 36 H 8.162068 5.770285 5.884782 4.952560 5.661554 37 H 8.609022 6.547644 6.810573 6.305273 7.047594 38 H 10.072812 8.327274 8.545044 8.269000 8.869966 39 H 8.617930 7.278268 6.938142 7.076291 7.229220 40 H 6.860076 5.149760 4.633966 4.619288 4.804812 41 H 4.034879 3.830481 2.733433 3.865116 3.816598 42 H 5.526363 6.123515 5.431216 6.168413 6.054665 43 H 4.999469 5.062633 4.689744 5.088635 5.344966 44 H 2.720241 1.089659 2.184909 2.813062 4.225126 45 H 3.297622 1.089279 2.176734 2.737732 4.183443 46 H 6.079827 4.222637 2.784075 2.169349 1.091280 47 H 6.848239 4.710745 3.511995 2.171218 1.091845 48 H 5.884030 4.244481 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763196 2.452122 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869690 6.254437 5.761901 10.288431 6.767351 27 C 4.877299 7.243255 6.561711 10.530339 7.377814 28 C 6.126836 8.530619 7.910375 11.865967 8.755132 29 C 6.576013 8.989328 8.553929 12.910060 9.549224 30 C 5.870146 8.219080 7.962898 12.722851 9.093087 31 C 4.531455 6.861635 6.611893 11.479234 7.764552 32 H 6.785742 7.984634 7.082824 8.880547 7.163906 33 H 5.739841 7.647249 7.230529 11.274209 8.085538 34 H 2.440576 4.189884 3.175288 7.094592 3.780701 35 H 2.120352 4.267125 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686850 4.590148 2.148078 41 H 4.899748 7.145537 6.290543 9.775033 6.920305 42 H 7.639170 10.054597 9.629455 13.928019 10.619022 43 H 6.510924 8.775435 8.659517 13.611434 9.864672 44 H 3.387531 5.160591 5.010394 9.858829 6.122898 45 H 2.569591 3.956103 3.547208 8.105865 4.479182 46 H 2.769332 4.791477 4.198181 8.597346 5.102158 47 H 2.685136 4.464777 4.392195 9.447947 5.588133 48 H 3.436935 5.698768 5.407199 10.257739 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031820 9.070826 9.025842 7.925243 6.718598 27 C 8.702349 9.609269 9.365988 8.151947 7.069608 28 C 10.082452 10.990682 10.724897 9.489903 8.430620 29 C 10.839057 11.846242 11.706694 10.527078 9.387265 30 C 10.316597 11.422688 11.445190 10.360515 9.133019 31 C 8.963081 10.091947 10.173929 9.140512 7.882372 32 H 7.932083 8.370636 8.093776 7.335817 6.840051 33 H 9.088241 10.046408 10.107057 9.216840 8.168329 34 H 5.105092 5.995791 5.839295 4.726806 3.539121 35 H 6.797049 8.065456 8.393849 7.543036 6.170832 36 H 2.929239 4.246300 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263752 9.056425 8.681534 7.414585 6.433145 42 H 11.915771 12.912216 12.744283 11.544239 10.425879 43 H 11.040882 12.199056 12.305129 11.267128 10.007142 44 H 7.076779 8.228999 8.539968 7.771986 6.543490 45 H 5.409904 6.503088 6.797973 6.086278 4.904956 46 H 6.455280 7.444979 7.325296 6.172256 4.940598 47 H 6.782592 7.941469 8.097244 7.135660 5.821609 48 H 7.837333 8.942407 8.944923 7.837988 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626291 5.613442 6.430348 7.190203 7.201189 33 H 3.165570 3.688785 4.093442 4.082950 3.606020 34 H 3.200428 3.617309 4.999649 5.880574 5.636116 35 H 2.762662 4.037387 4.989136 5.046234 4.094200 36 H 7.308981 8.318909 9.601046 10.029742 9.215673 37 H 8.331521 9.142528 10.508397 11.151086 10.504469 38 H 10.046112 10.630306 12.013469 12.838997 12.368960 39 H 8.149214 8.191964 9.477386 10.607132 10.581949 40 H 5.905015 6.139383 7.478337 8.484670 8.322863 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739921 3.987996 4.920375 4.975496 4.040196 45 H 3.461002 4.488548 5.708029 6.129185 5.423443 46 H 3.319650 3.649078 4.727861 5.433594 5.217403 47 H 4.007878 4.724286 5.633891 5.957080 5.405072 48 H 2.671971 3.194760 3.927382 4.236572 3.850398 31 32 33 34 35 31 C 0.000000 32 H 6.466801 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434594 5.023665 4.981217 0.000000 35 H 2.827900 7.126658 4.780178 3.483849 0.000000 36 H 7.860897 8.795534 8.574394 5.230531 5.211481 37 H 9.129044 8.393161 9.261641 5.632869 6.806451 38 H 11.022794 9.123310 10.880926 7.017991 8.931548 39 H 9.437754 7.382382 9.493542 5.012853 8.081817 40 H 7.130785 6.479495 7.590752 2.756846 5.632945 41 H 3.363415 5.279261 4.251972 3.182748 4.521275 42 H 3.383811 7.968561 4.847297 6.933352 6.052409 43 H 2.132497 7.986973 4.103275 6.554115 4.562700 44 H 2.800031 5.158782 2.677938 3.644745 2.561290 45 H 4.098956 4.602363 3.784033 2.559298 3.028798 46 H 4.242238 7.415063 6.259033 2.653770 3.060115 47 H 4.428847 8.596139 6.840325 3.881953 2.514161 48 H 3.069518 7.887967 5.750357 3.754761 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221486 8.815202 10.099823 7.351975 5.456960 42 H 11.091011 12.233342 13.910160 11.583285 9.503026 43 H 9.723167 11.144940 13.113456 11.541394 9.239363 44 H 6.056240 7.087318 9.032829 8.286878 6.107839 45 H 4.864561 5.513108 7.318912 6.656161 4.598784 46 H 5.799037 6.885478 8.468953 6.399515 4.061823 47 H 5.351750 6.963025 8.869594 7.555339 5.164358 48 H 6.691937 8.110868 9.929634 8.105631 5.719852 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478762 5.974604 4.513894 0.000000 45 H 4.571375 7.186945 6.069508 1.770132 0.000000 46 H 3.490858 6.387314 6.050765 4.763296 4.411544 47 H 4.893553 6.870191 5.983269 4.909127 4.829110 48 H 3.557942 5.131635 4.544981 4.417830 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299103 0.0724512 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4509061353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000022 0.000016 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000317 0.000000749 0.000000342 2 9 0.000000525 0.000001135 0.000000599 3 9 -0.000000068 0.000000300 -0.000000268 4 8 0.000000126 -0.000000291 -0.000000039 5 7 0.000000640 0.000000007 0.000000183 6 7 0.000000588 -0.000000126 0.000000686 7 7 0.000001473 -0.000000377 0.000000570 8 7 -0.000000438 0.000000455 -0.000000281 9 7 -0.000000497 -0.000002056 -0.000001164 10 6 0.000001053 -0.000001090 -0.000000085 11 6 0.000000488 -0.000000502 0.000000731 12 6 0.000000587 -0.000000146 0.000000231 13 6 -0.000000471 0.000000635 -0.000000005 14 6 -0.000000179 0.000000740 0.000000130 15 6 -0.000000695 0.000000895 -0.000000010 16 6 0.000000663 0.000000119 0.000000199 17 6 -0.000000142 0.000000121 -0.000000103 18 6 -0.000000150 -0.000000052 0.000000043 19 6 -0.000000341 -0.000001861 -0.000000886 20 6 -0.000000246 -0.000000517 -0.000000395 21 6 -0.000000133 -0.000000658 -0.000000362 22 6 -0.000000155 -0.000001129 -0.000000526 23 6 -0.000000397 -0.000001299 -0.000000740 24 6 -0.000000459 -0.000001132 -0.000000815 25 6 -0.000000465 -0.000000751 -0.000000572 26 6 0.000000015 0.000000542 0.000000261 27 6 -0.000000059 0.000000360 0.000000019 28 6 -0.000000648 0.000000703 0.000000472 29 6 0.000000080 0.000000952 0.000000216 30 6 0.000000200 0.000001117 0.000000537 31 6 0.000000020 0.000000920 0.000000624 32 1 0.000000998 -0.000001113 0.000000176 33 1 0.000000915 0.000000320 0.000000624 34 1 -0.000000140 -0.000000185 -0.000000132 35 1 -0.000000014 0.000000959 0.000000407 36 1 -0.000000050 0.000000215 0.000000081 37 1 0.000000054 -0.000000542 -0.000000142 38 1 -0.000000083 -0.000001240 -0.000000511 39 1 -0.000000632 -0.000001330 -0.000000956 40 1 -0.000000501 -0.000000599 -0.000000589 41 1 -0.000000307 0.000000093 -0.000000209 42 1 -0.000000092 0.000001114 0.000000415 43 1 0.000000263 0.000001440 0.000000735 44 1 0.000000648 0.000000519 0.000000518 45 1 0.000000494 0.000000033 0.000000332 46 1 -0.000000743 0.000000529 -0.000000260 47 1 -0.000000756 0.000001037 -0.000000068 48 1 -0.000000647 0.000000986 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000100 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 91 DE= 3.50D-11 DEPred=-4.03D-11 R=-8.69D-01 Trust test=-8.69D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00258 0.00302 0.00409 0.00702 Eigenvalues --- 0.00855 0.01022 0.01455 0.01555 0.01649 Eigenvalues --- 0.01823 0.01913 0.02041 0.02124 0.02125 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02232 Eigenvalues --- 0.02237 0.02239 0.02262 0.02263 0.02271 Eigenvalues --- 0.02294 0.02297 0.02305 0.02362 0.02484 Eigenvalues --- 0.02499 0.02554 0.02623 0.03208 0.04390 Eigenvalues --- 0.04678 0.04990 0.05198 0.05449 0.05537 Eigenvalues --- 0.05612 0.06003 0.06742 0.06910 0.07348 Eigenvalues --- 0.07367 0.08457 0.08548 0.09520 0.12613 Eigenvalues --- 0.15183 0.15752 0.15853 0.15976 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16023 0.16090 0.16253 0.17320 0.17513 Eigenvalues --- 0.18802 0.19415 0.21301 0.22026 0.22254 Eigenvalues --- 0.22813 0.23107 0.23335 0.23404 0.23742 Eigenvalues --- 0.24129 0.24544 0.24832 0.24988 0.25000 Eigenvalues --- 0.25164 0.25683 0.25840 0.26086 0.27351 Eigenvalues --- 0.28319 0.29548 0.30062 0.30261 0.31178 Eigenvalues --- 0.32251 0.33157 0.34013 0.34556 0.34667 Eigenvalues --- 0.34721 0.34884 0.34983 0.35122 0.35508 Eigenvalues --- 0.35540 0.35572 0.35600 0.35617 0.35679 Eigenvalues --- 0.35814 0.35957 0.36042 0.36282 0.36486 Eigenvalues --- 0.38595 0.40543 0.40805 0.42593 0.42765 Eigenvalues --- 0.43397 0.43749 0.46107 0.46416 0.46942 Eigenvalues --- 0.47095 0.47294 0.47493 0.47700 0.47909 Eigenvalues --- 0.48571 0.48920 0.49843 0.51202 0.52327 Eigenvalues --- 0.52899 0.53345 0.54015 0.56631 0.60043 Eigenvalues --- 0.65316 0.67234 1.30473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.95188016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48065 0.51935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45791 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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 0.000020 0.000004 NO Predicted change in Energy=-3.963770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926463 6.673686 2 9 0 -1.989188 10.819245 2.821684 3 9 0 2.367825 9.375965 -0.054678 4 8 0 1.084464 8.418383 4.470087 5 7 0 1.125819 11.197568 5.089219 6 7 0 2.143354 10.918552 5.935403 7 7 0 2.701985 12.623252 4.566710 8 7 0 -0.492366 7.381509 6.489988 9 7 0 3.769332 4.254646 11.990043 10 6 0 3.060296 11.796743 5.583419 11 6 0 1.480068 12.213197 4.284129 12 6 0 -0.101816 10.427956 5.115950 13 6 0 -0.055070 9.191355 4.179761 14 6 0 -1.351202 8.339291 4.373915 15 6 0 -1.368999 7.117966 3.444001 16 6 0 -1.478375 7.879593 5.803379 17 6 0 -2.193857 7.228680 8.034186 18 6 0 -0.874548 7.012719 7.765499 19 6 0 2.985397 4.722449 11.278572 20 6 0 0.121005 6.429780 8.682260 21 6 0 -0.114467 6.371328 10.060178 22 6 0 0.818220 5.810006 10.914142 23 6 0 2.013882 5.301795 10.397218 24 6 0 2.264394 5.361801 9.023735 25 6 0 1.322454 5.922300 8.177956 26 6 0 0.069890 9.649341 2.730047 27 6 0 1.179062 9.294862 1.966314 28 6 0 1.283551 9.734262 0.658471 29 6 0 0.320785 10.524752 0.057936 30 6 0 -0.791018 10.885633 0.808391 31 6 0 -0.892832 10.445722 2.114718 32 1 0 4.018889 11.848141 6.080561 33 1 0 0.824918 12.618515 3.526696 34 1 0 0.912623 7.973320 5.323018 35 1 0 -2.207689 8.974827 4.140714 36 1 0 -2.744122 7.002897 8.934800 37 1 0 -1.027546 6.782110 10.475302 38 1 0 0.628887 5.770801 11.980392 39 1 0 3.191652 4.967591 8.624563 40 1 0 1.511204 5.963457 7.112505 41 1 0 1.954052 8.677398 2.399049 42 1 0 0.441169 10.847248 -0.969013 43 1 0 -1.579466 11.502598 0.394517 44 1 0 -0.929770 11.081030 4.841466 45 1 0 -0.239948 10.104691 6.146944 46 1 0 -0.486900 6.499181 3.616912 47 1 0 -2.260007 6.514168 3.627463 48 1 0 -1.377281 7.427921 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917722 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647797 4.234231 4.799738 0.000000 5 N 5.482023 3.871449 5.596471 2.847614 0.000000 6 N 5.977177 5.175230 6.189591 3.085327 1.352499 7 N 7.665652 5.320401 5.658071 4.506289 2.188582 8 N 2.551362 5.245470 7.415606 2.764326 4.375270 9 N 9.342020 12.661490 13.163109 9.005274 10.139709 10 C 7.254627 5.837806 6.174773 4.068997 2.084573 11 C 6.630314 4.014671 5.259586 3.819908 1.343564 12 C 4.117869 2.996488 5.825909 2.421319 1.449174 13 C 4.045188 2.869706 4.882108 1.407236 2.499301 14 C 2.847116 2.994431 5.875228 2.438847 3.849291 15 C 3.697789 3.804126 5.594924 2.960307 5.057075 16 C 1.734565 4.218173 7.165838 2.938726 4.277945 17 C 1.718386 6.332789 9.531501 4.986540 5.953583 18 C 2.540037 6.338246 8.789373 4.083302 5.355082 19 C 8.187406 11.551466 12.266995 7.976775 9.148404 20 C 3.984808 7.620149 9.490116 4.756595 6.054040 21 C 4.699681 8.700250 10.839739 6.072642 7.038561 22 C 6.072287 9.922796 11.637541 6.957036 7.940414 23 C 6.758192 10.190954 11.223470 6.760755 7.982710 24 C 6.291554 9.292044 9.926822 5.609869 7.129723 25 C 4.977350 7.977261 8.988709 4.476088 6.116160 26 C 5.273581 2.369995 3.620765 2.360585 3.012920 27 C 6.427568 3.618454 2.346091 2.654439 3.657275 28 C 7.590281 4.070320 1.346332 4.037275 4.668798 29 C 7.835924 3.614001 2.350056 4.948442 5.139510 30 C 6.923985 2.343793 3.605867 4.797164 4.700751 31 C 5.610622 1.356952 4.059869 3.683418 3.672585 32 H 8.042935 6.912011 6.817538 4.792465 3.126637 33 H 6.810405 3.413738 5.071581 4.312593 2.133332 34 H 4.118738 4.772470 5.744967 0.977292 3.239736 35 H 2.847544 2.278038 6.220736 3.355054 4.117343 36 H 2.453638 7.246007 10.610098 6.049407 6.881875 37 H 4.423389 8.706381 11.363851 6.572714 7.289934 38 H 6.768911 10.780679 12.683219 7.976335 8.785500 39 H 7.115218 9.734289 9.769427 5.797230 7.455129 40 H 4.919303 7.364956 7.984206 3.631961 5.624778 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867527 4.502978 2.590885 5.991413 6.106852 43 H 7.360217 2.554600 4.506157 5.763608 5.426954 44 H 4.183762 2.295739 6.144397 3.359279 2.073743 45 H 3.538283 3.824629 6.766953 2.722049 2.044134 46 H 4.193677 4.642435 5.468631 2.623057 5.181061 47 H 3.433608 4.388201 6.569999 3.939738 5.961106 48 H 4.592894 3.472063 4.882122 3.366864 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445813 6.432632 0.000000 9 N 9.149324 11.237378 7.628233 0.000000 10 C 1.317533 1.358382 5.739125 9.921229 0.000000 11 C 2.200627 1.319500 5.665820 11.311957 2.087752 12 C 2.439872 3.603095 3.364721 10.017420 3.477220 13 C 3.301296 4.419163 2.967140 9.999883 4.296953 14 C 4.615491 5.900663 2.476431 10.045377 5.733951 15 C 5.743531 6.938412 3.180562 10.374771 6.788719 16 C 4.729654 6.442598 1.300667 8.885577 5.999332 17 C 6.068891 8.068089 2.302819 7.749407 7.381028 18 C 5.264268 7.382542 1.381664 6.857067 6.567446 19 C 8.224973 10.370733 6.488140 1.157405 9.082181 20 C 5.637747 7.871360 2.467401 5.383580 6.859048 21 C 6.541313 8.786191 3.729548 4.825828 7.717229 22 C 7.255416 9.500462 4.874463 3.505107 8.323733 23 C 7.174435 9.384671 5.086544 2.591374 8.151809 24 C 6.358453 8.531426 4.254270 3.505655 7.340143 25 C 5.537640 7.736082 2.876126 4.827037 6.652879 26 C 4.022991 4.375547 4.426777 11.337378 4.657853 27 C 4.395440 4.489937 5.188278 11.514705 4.783503 28 C 5.476113 5.062861 6.534212 12.830036 5.627234 29 C 6.166153 5.513879 7.205032 13.913371 6.297129 30 C 5.907442 5.417136 6.681963 13.776652 6.201906 31 C 4.903022 4.865862 5.356563 12.553376 5.429951 32 H 2.098294 2.150995 6.361592 9.625249 1.081061 33 H 3.229553 2.145934 6.159754 12.257737 3.146797 34 H 3.250247 5.039413 1.919910 8.150985 4.393048 35 H 5.092204 6.131670 3.316638 10.936949 6.147867 36 H 6.943785 8.962627 3.345274 7.701460 8.240387 37 H 6.911978 9.107129 4.065516 5.629614 8.110950 38 H 8.082998 10.306139 5.830619 3.487293 9.118387 39 H 6.613959 8.678427 4.894426 3.488332 7.476839 40 H 5.132071 7.228548 2.532329 5.639996 6.226156 41 H 4.190990 4.563762 4.939643 10.716489 4.592852 42 H 7.111503 6.237766 8.277653 14.915637 7.120094 43 H 6.700889 6.082260 7.437737 14.683278 6.966966 44 H 3.266066 3.955197 4.073746 10.944553 4.121088 45 H 2.527301 4.182734 2.756286 9.189078 3.751295 46 H 5.641318 6.969602 3.005511 9.657265 6.671874 47 H 6.641895 7.926188 3.474318 10.554199 7.748353 48 H 6.090512 6.952428 4.187078 11.338842 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799094 2.544426 1.563224 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976848 2.526391 1.506938 2.481673 17 C 7.239203 4.809168 4.825256 3.916772 4.665024 18 C 6.686488 4.391020 4.274987 3.672850 4.350965 19 C 10.358550 8.947715 8.922370 8.919749 9.277918 20 C 7.391787 5.362240 5.284865 4.937151 5.489359 21 C 8.368555 6.395450 6.521916 6.142962 6.775331 22 C 9.240994 7.469334 7.586043 7.340180 7.892888 23 C 9.242418 7.658034 7.620106 7.538591 7.942895 24 C 8.367834 6.821704 6.596172 6.599910 6.886152 25 C 7.400143 5.630751 5.345078 5.240326 5.575291 26 C 3.313176 2.515603 1.525463 2.537329 2.997997 27 C 3.738924 3.583959 2.536365 3.621036 3.662656 28 C 4.396491 4.719065 3.806066 4.763654 4.651903 29 C 4.696327 5.076561 4.348408 5.118541 5.091856 30 C 4.359015 4.386289 3.844260 4.417084 4.634201 31 C 3.668919 3.103775 2.557281 3.122680 3.614925 32 H 3.131461 4.464035 5.221944 6.637963 7.639066 33 H 1.080374 2.860614 3.598096 4.874940 5.922512 34 H 4.402027 2.664057 1.930564 2.481862 3.077033 35 H 4.909903 2.738132 2.163833 1.091722 2.153309 36 H 8.162091 5.770305 5.884789 4.952559 5.661543 37 H 8.609033 6.547657 6.810580 6.305274 7.047593 38 H 10.072807 8.327279 8.545047 8.269002 8.869970 39 H 8.617871 7.278248 6.938131 7.076292 7.229238 40 H 6.860024 5.149739 4.633954 4.619289 4.804829 41 H 4.034855 3.830482 2.733433 3.865116 3.816598 42 H 5.526358 6.123514 5.431216 6.168414 6.054663 43 H 4.999478 5.062631 4.689744 5.088637 5.344964 44 H 2.720247 1.089659 2.184909 2.813066 4.225128 45 H 3.297625 1.089279 2.176734 2.737728 4.183441 46 H 6.079812 4.222638 2.784075 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171218 1.091845 48 H 5.884022 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869690 6.254442 5.761902 10.288427 6.767350 27 C 4.877298 7.243257 6.561710 10.530335 7.377813 28 C 6.126836 8.530620 7.910375 11.865963 8.755130 29 C 6.576014 8.989331 8.553930 12.910056 9.549224 30 C 5.870149 8.219086 7.962900 12.722847 9.093087 31 C 4.531457 6.861642 6.611896 11.479230 7.764552 32 H 6.785729 7.984628 7.082799 8.880479 7.163866 33 H 5.739845 7.647273 7.230531 11.274178 8.085528 34 H 2.440575 4.189886 3.175287 7.094588 3.780699 35 H 2.120352 4.267124 4.331997 9.797953 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784570 4.022159 2.686850 4.590148 2.148079 41 H 4.899746 7.145537 6.290541 9.775030 6.920302 42 H 7.639171 10.054601 9.629456 13.928015 10.619021 43 H 6.510927 8.775442 8.659520 13.611430 9.864672 44 H 3.387543 5.160618 5.010406 9.858825 6.122904 45 H 2.569591 3.956119 3.547213 8.105861 4.479183 46 H 2.769332 4.791469 4.198185 8.597363 5.102167 47 H 2.685134 4.464763 4.392196 9.447962 5.588140 48 H 3.436935 5.698761 5.407202 10.257752 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070827 9.025839 7.925235 6.718591 27 C 8.702351 9.609269 9.365984 8.151939 7.069600 28 C 10.082454 10.990682 10.724893 9.489895 8.430613 29 C 10.839060 11.846243 11.706691 10.527071 9.387259 30 C 10.316600 11.422689 11.445187 10.360509 9.133013 31 C 8.963084 10.091948 10.173926 9.140506 7.882366 32 H 7.932053 8.370595 8.093715 7.335743 6.839987 33 H 9.088244 10.046402 10.107032 9.216801 8.168296 34 H 5.105094 5.995791 5.839292 4.726799 3.539113 35 H 6.797047 8.065454 8.393847 7.543035 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263754 9.056426 8.681531 7.414577 6.433137 42 H 11.915774 12.912217 12.744281 11.544232 10.425873 43 H 11.040886 12.199057 12.305126 11.267122 10.007137 44 H 7.076792 8.229007 8.539967 7.771978 6.543484 45 H 5.409912 6.503092 6.797969 6.086268 4.904947 46 H 6.455287 7.444989 7.325312 6.172276 4.940615 47 H 6.782593 7.941474 8.097256 7.135678 5.821625 48 H 7.837337 8.942413 8.944934 7.838003 6.554862 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626301 5.613456 6.430367 7.190225 7.201209 33 H 3.165551 3.688750 4.093407 4.082926 3.606011 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762664 4.037390 4.989139 5.046238 4.094204 36 H 7.308987 8.318911 9.601048 10.029747 9.215681 37 H 8.331527 9.142534 10.508403 11.151093 10.504476 38 H 10.046116 10.630309 12.013472 12.839001 12.368963 39 H 8.149203 8.191953 9.477375 10.607121 10.581939 40 H 5.905004 6.139371 7.478326 8.484660 8.322854 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987991 4.920368 4.975489 4.040189 45 H 3.461002 4.488551 5.708030 6.129184 5.423440 46 H 3.319646 3.649074 4.727855 5.433589 5.217398 47 H 4.007877 4.724286 5.633890 5.957080 5.405072 48 H 2.671971 3.194761 3.927382 4.236571 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466815 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023644 4.981194 0.000000 35 H 2.827904 7.126655 4.780186 3.483849 0.000000 36 H 7.860906 8.795532 8.574426 5.230533 5.211481 37 H 9.129051 8.393147 9.261661 5.632874 6.806449 38 H 11.022797 9.123277 10.880928 7.017994 8.931546 39 H 9.437744 7.382292 9.493488 5.012842 8.081815 40 H 7.130776 6.479421 7.590706 2.756831 5.632944 41 H 3.363415 5.279270 4.251933 3.182749 4.521277 42 H 3.383811 7.968587 4.847273 6.933353 6.052414 43 H 2.132497 7.986994 4.103277 6.554115 4.562705 44 H 2.800025 5.158783 2.677948 3.644745 2.561292 45 H 4.098953 4.602360 3.784039 2.559300 3.028788 46 H 4.242234 7.415057 6.259013 2.653780 3.060115 47 H 4.428846 8.596132 6.840319 3.881960 2.514161 48 H 3.069514 7.887970 5.750344 3.754770 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221486 8.815208 10.099827 7.351962 5.456946 42 H 11.091016 12.233349 13.910164 11.583274 9.503017 43 H 9.723176 11.144947 13.113459 11.541384 9.239355 44 H 6.056272 7.087340 9.032841 8.286863 6.107826 45 H 4.864581 5.513124 7.318920 6.656146 4.598767 46 H 5.799027 6.885481 8.468962 6.399538 4.061846 47 H 5.351733 6.963019 8.869596 7.555363 5.164381 48 H 6.691927 8.110868 9.929639 8.105649 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974596 4.513887 0.000000 45 H 4.571380 7.186944 6.069503 1.770132 0.000000 46 H 3.490855 6.387308 6.050761 4.763298 4.411547 47 H 4.893553 6.870191 5.983269 4.909130 4.829107 48 H 3.557945 5.131634 4.544977 4.417828 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724514 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513617887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000013 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3453 3378. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000060 0.000000775 0.000000308 2 9 0.000000352 0.000001124 0.000000665 3 9 -0.000000304 0.000000388 -0.000000100 4 8 -0.000000084 -0.000000086 -0.000000120 5 7 0.000000658 -0.000000050 0.000000370 6 7 0.000000957 -0.000000835 0.000000236 7 7 0.000000926 -0.000000433 0.000000575 8 7 -0.000000240 0.000000044 -0.000000192 9 7 -0.000000535 -0.000002099 -0.000001180 10 6 0.000000880 -0.000000704 0.000000212 11 6 0.000000920 -0.000000080 0.000000424 12 6 0.000000437 0.000000154 0.000000358 13 6 -0.000000010 0.000000269 0.000000200 14 6 -0.000000166 0.000000735 0.000000127 15 6 -0.000000668 0.000000803 -0.000000077 16 6 -0.000000042 0.000000370 0.000000025 17 6 0.000000006 0.000000263 0.000000007 18 6 -0.000000263 -0.000000120 0.000000115 19 6 -0.000000185 -0.000001891 -0.000000753 20 6 -0.000000226 -0.000000489 -0.000000413 21 6 -0.000000100 -0.000000647 -0.000000354 22 6 -0.000000325 -0.000001004 -0.000000452 23 6 -0.000000423 -0.000001310 -0.000000811 24 6 -0.000000469 -0.000001192 -0.000000960 25 6 -0.000000487 -0.000000738 -0.000000570 26 6 0.000000035 0.000000580 0.000000225 27 6 -0.000000143 0.000000380 0.000000054 28 6 -0.000000271 0.000000627 0.000000117 29 6 -0.000000022 0.000000944 0.000000354 30 6 0.000000138 0.000001125 0.000000555 31 6 0.000000167 0.000000941 0.000000413 32 1 0.000000983 -0.000001155 0.000000196 33 1 0.000000941 0.000000212 0.000000730 34 1 -0.000000177 -0.000000116 -0.000000184 35 1 0.000000004 0.000000946 0.000000382 36 1 -0.000000035 0.000000274 0.000000071 37 1 0.000000101 -0.000000486 -0.000000151 38 1 -0.000000034 -0.000001212 -0.000000496 39 1 -0.000000634 -0.000001401 -0.000000944 40 1 -0.000000524 -0.000000656 -0.000000566 41 1 -0.000000291 0.000000092 -0.000000147 42 1 -0.000000059 0.000001103 0.000000399 43 1 0.000000272 0.000001417 0.000000741 44 1 0.000000656 0.000000454 0.000000581 45 1 0.000000479 0.000000055 0.000000360 46 1 -0.000000745 0.000000556 -0.000000254 47 1 -0.000000745 0.000001062 -0.000000070 48 1 -0.000000645 0.000001011 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000086 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 92 DE= -8.46D-11 DEPred=-3.96D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00298 0.00363 0.00419 0.00678 Eigenvalues --- 0.00850 0.01021 0.01448 0.01587 0.01645 Eigenvalues --- 0.01823 0.01913 0.02049 0.02122 0.02125 Eigenvalues --- 0.02177 0.02190 0.02217 0.02222 0.02232 Eigenvalues --- 0.02238 0.02243 0.02262 0.02263 0.02270 Eigenvalues --- 0.02291 0.02297 0.02309 0.02357 0.02459 Eigenvalues --- 0.02508 0.02553 0.02625 0.03206 0.04406 Eigenvalues --- 0.04663 0.04931 0.05211 0.05430 0.05533 Eigenvalues --- 0.05615 0.06014 0.06748 0.06919 0.07115 Eigenvalues --- 0.07568 0.08461 0.08562 0.09537 0.12543 Eigenvalues --- 0.15251 0.15713 0.15859 0.15976 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16022 0.16094 0.16278 0.17316 0.17453 Eigenvalues --- 0.18769 0.19443 0.21353 0.22025 0.22236 Eigenvalues --- 0.22969 0.23227 0.23299 0.23565 0.23821 Eigenvalues --- 0.24126 0.24542 0.24821 0.24988 0.24999 Eigenvalues --- 0.25163 0.25747 0.25849 0.26109 0.27334 Eigenvalues --- 0.28359 0.29563 0.30008 0.30273 0.31033 Eigenvalues --- 0.32259 0.33150 0.34056 0.34550 0.34666 Eigenvalues --- 0.34720 0.34861 0.34974 0.35121 0.35503 Eigenvalues --- 0.35537 0.35571 0.35600 0.35617 0.35669 Eigenvalues --- 0.35813 0.35950 0.36042 0.36296 0.36496 Eigenvalues --- 0.38712 0.40529 0.40890 0.42587 0.42770 Eigenvalues --- 0.43375 0.43726 0.46096 0.46332 0.46941 Eigenvalues --- 0.47102 0.47291 0.47506 0.47658 0.47934 Eigenvalues --- 0.48570 0.48884 0.49932 0.51235 0.52331 Eigenvalues --- 0.52904 0.53356 0.54021 0.56615 0.60033 Eigenvalues --- 0.65229 0.67257 1.30428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.25650281D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51016 0.48984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 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0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D100 0.00428 0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 0.00000 -0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 -0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.450687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926466 6.673686 2 9 0 -1.989184 10.819246 2.821687 3 9 0 2.367826 9.375964 -0.054680 4 8 0 1.084466 8.418378 4.470086 5 7 0 1.125820 11.197569 5.089215 6 7 0 2.143365 10.918549 5.935385 7 7 0 2.701971 12.623271 4.566708 8 7 0 -0.492365 7.381507 6.489989 9 7 0 3.769327 4.254640 11.990046 10 6 0 3.060298 11.796750 5.583403 11 6 0 1.480053 12.213211 4.284135 12 6 0 -0.101812 10.427952 5.115952 13 6 0 -0.055067 9.191352 4.179761 14 6 0 -1.351200 8.339290 4.373915 15 6 0 -1.368998 7.117965 3.444002 16 6 0 -1.478374 7.879592 5.803380 17 6 0 -2.193856 7.228683 8.034187 18 6 0 -0.874548 7.012719 7.765499 19 6 0 2.985393 4.722444 11.278575 20 6 0 0.121004 6.429779 8.682261 21 6 0 -0.114468 6.371328 10.060179 22 6 0 0.818218 5.810005 10.914144 23 6 0 2.013879 5.301792 10.397220 24 6 0 2.264391 5.361796 9.023737 25 6 0 1.322452 5.922296 8.177958 26 6 0 0.069893 9.649340 2.730047 27 6 0 1.179064 9.294861 1.966313 28 6 0 1.283553 9.734260 0.658471 29 6 0 0.320787 10.524752 0.057937 30 6 0 -0.791016 10.885634 0.808393 31 6 0 -0.892828 10.445722 2.114719 32 1 0 4.018896 11.848148 6.080535 33 1 0 0.824892 12.618535 3.526715 34 1 0 0.912626 7.973316 5.323016 35 1 0 -2.207686 8.974827 4.140714 36 1 0 -2.744121 7.002902 8.934801 37 1 0 -1.027546 6.782112 10.475302 38 1 0 0.628885 5.770801 11.980394 39 1 0 3.191649 4.967584 8.624566 40 1 0 1.511202 5.963452 7.112507 41 1 0 1.954054 8.677395 2.399048 42 1 0 0.441170 10.847248 -0.969013 43 1 0 -1.579463 11.502599 0.394520 44 1 0 -0.929769 11.081024 4.841471 45 1 0 -0.239939 10.104685 6.146946 46 1 0 -0.486900 6.499179 3.616913 47 1 0 -2.260007 6.514168 3.627463 48 1 0 -1.377279 7.427920 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917720 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482023 3.871442 5.596470 2.847619 0.000000 6 N 5.977185 5.175224 6.189574 3.085324 1.352499 7 N 7.665650 5.320390 5.658081 4.506304 2.188582 8 N 2.551362 5.245470 7.415607 2.764328 4.375274 9 N 9.342020 12.661490 13.163114 9.005276 10.139717 10 C 7.254633 5.837796 6.174763 4.069002 2.084573 11 C 6.630309 4.014661 5.259604 3.819925 1.343564 12 C 4.117866 2.996488 5.825909 2.421319 1.449174 13 C 4.045187 2.869706 4.882108 1.407236 2.499302 14 C 2.847116 2.994432 5.875228 2.438847 3.849292 15 C 3.697789 3.804128 5.594924 2.960306 5.057076 16 C 1.734565 4.218173 7.165838 2.938726 4.277947 17 C 1.718386 6.332787 9.531501 4.986541 5.953584 18 C 2.540037 6.338245 8.789375 4.083303 5.355085 19 C 8.187407 11.551466 12.267000 7.976777 9.148411 20 C 3.984808 7.620148 9.490119 4.756597 6.054045 21 C 4.699681 8.700248 10.839741 6.072644 7.038566 22 C 6.072287 9.922795 11.637544 6.957038 7.940419 23 C 6.758192 10.190953 11.223474 6.760758 7.982716 24 C 6.291554 9.292044 9.926827 5.609871 7.129730 25 C 4.977350 7.977261 8.988712 4.476090 6.116167 26 C 5.273581 2.369995 3.620765 2.360585 3.012918 27 C 6.427567 3.618454 2.346091 2.654439 3.657274 28 C 7.590280 4.070320 1.346332 4.037275 4.668796 29 C 7.835923 3.614001 2.350057 4.948442 5.139506 30 C 6.923983 2.343793 3.605867 4.797164 4.700745 31 C 5.610620 1.356952 4.059869 3.683418 3.672580 32 H 8.042944 6.912001 6.817521 4.792468 3.126637 33 H 6.810393 3.413727 5.071618 4.312615 2.133333 34 H 4.118739 4.772470 5.744966 0.977292 3.239742 35 H 2.847543 2.278038 6.220735 3.355054 4.117341 36 H 2.453638 7.246004 10.610098 6.049408 6.881875 37 H 4.423389 8.706379 11.363852 6.572716 7.289938 38 H 6.768911 10.780677 12.683221 7.976337 8.785505 39 H 7.115218 9.734289 9.769432 5.797233 7.455137 40 H 4.919303 7.364956 7.984210 3.631963 5.624786 41 H 6.569799 4.507247 2.584567 2.261077 3.778128 42 H 8.867526 4.502978 2.590885 5.991413 6.106848 43 H 7.360215 2.554600 4.506157 5.763608 5.426948 44 H 4.183752 2.295739 6.144401 3.359279 2.073742 45 H 3.538284 3.824631 6.766952 2.722047 2.044135 46 H 4.193678 4.642437 5.468632 2.623056 5.181063 47 H 3.433609 4.388202 6.569999 3.939737 5.961107 48 H 4.592895 3.472066 4.882122 3.366862 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445821 6.432642 0.000000 9 N 9.149337 11.237401 7.628234 0.000000 10 C 1.317533 1.358382 5.739136 9.921251 0.000000 11 C 2.200627 1.319500 5.665826 11.311971 2.087752 12 C 2.439873 3.603095 3.364719 10.017419 3.477220 13 C 3.301292 4.419169 2.967140 9.999884 4.296953 14 C 4.615491 5.900666 2.476431 10.045378 5.733952 15 C 5.743529 6.938418 3.180563 10.374772 6.788721 16 C 4.729659 6.442602 1.300667 8.885578 5.999338 17 C 6.068902 8.068092 2.302819 7.749407 7.381038 18 C 5.264279 7.382550 1.381664 6.857067 6.567459 19 C 8.224987 10.370754 6.488141 1.157405 9.082202 20 C 5.637760 7.871373 2.467401 5.383580 6.859064 21 C 6.541327 8.786202 3.729548 4.825828 7.717245 22 C 7.255431 9.500476 4.874463 3.505107 8.323751 23 C 7.174448 9.384689 5.086545 2.591374 8.151829 24 C 6.358464 8.531447 4.254270 3.505655 7.340163 25 C 5.537651 7.736101 2.876126 4.827037 6.652897 26 C 4.022981 4.375549 4.426777 11.337380 4.657847 27 C 4.395426 4.489946 5.188279 11.514708 4.783495 28 C 5.476097 5.062866 6.534213 12.830040 5.627223 29 C 6.166138 5.513877 7.205033 13.913374 6.297116 30 C 5.907430 5.417128 6.681963 13.776653 6.201893 31 C 4.903012 4.865856 5.356563 12.553377 5.429940 32 H 2.098294 2.150995 6.361605 9.625278 1.081061 33 H 3.229553 2.145934 6.159758 12.257749 3.146797 34 H 3.250249 5.039429 1.919912 8.150987 4.393057 35 H 5.092205 6.131667 3.316638 10.936950 6.147866 36 H 6.943797 8.962628 3.345274 7.701460 8.240397 37 H 6.911993 9.107136 4.065516 5.629614 8.110965 38 H 8.083013 10.306151 5.830620 3.487293 9.118406 39 H 6.613969 8.678452 4.894426 3.488332 7.476860 40 H 5.132079 7.228569 2.532329 5.639996 6.226173 41 H 4.190977 4.563777 4.939644 10.716493 4.592849 42 H 7.111488 6.237763 8.277654 14.915640 7.120079 43 H 6.700877 6.082248 7.437737 14.683280 6.966952 44 H 3.266068 3.955194 4.073741 10.944549 4.121088 45 H 2.527305 4.182733 2.756283 9.189073 3.751297 46 H 5.641316 6.969613 3.005511 9.657266 6.671878 47 H 6.641895 7.926193 3.474318 10.554200 7.748356 48 H 6.090507 6.952433 4.187078 11.338843 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391035 1.551714 0.000000 14 C 4.799096 2.544425 1.563223 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462659 2.976847 2.526391 1.506938 2.481674 17 C 7.239200 4.809165 4.825255 3.916772 4.665024 18 C 6.686491 4.391018 4.274987 3.672850 4.350966 19 C 10.358563 8.947713 8.922371 8.919750 9.277919 20 C 7.391794 5.362238 5.284865 4.937151 5.489360 21 C 8.368559 6.395447 6.521916 6.142962 6.775332 22 C 9.241000 7.469332 7.586043 7.340180 7.892889 23 C 9.242429 7.658033 7.620107 7.538591 7.942896 24 C 8.367849 6.821703 6.596173 6.599910 6.886152 25 C 7.400156 5.630750 5.345079 5.240326 5.575291 26 C 3.313183 2.515603 1.525463 2.537329 2.997998 27 C 3.738939 3.583959 2.536365 3.621036 3.662657 28 C 4.396505 4.719066 3.806066 4.763654 4.651904 29 C 4.696333 5.076561 4.348408 5.118541 5.091857 30 C 4.359014 4.386290 3.844260 4.417083 4.634202 31 C 3.668917 3.103775 2.557281 3.122680 3.614927 32 H 3.131461 4.464036 5.221943 6.637965 7.639067 33 H 1.080374 2.860613 3.598108 4.874943 5.922522 34 H 4.402041 2.664057 1.930564 2.481862 3.077032 35 H 4.909900 2.738132 2.163833 1.091722 2.153309 36 H 8.162087 5.770301 5.884788 4.952559 5.661544 37 H 8.609033 6.547654 6.810580 6.305274 7.047594 38 H 10.072811 8.327277 8.545048 8.269002 8.869971 39 H 8.617889 7.278247 6.938132 7.076292 7.229238 40 H 6.860040 5.149739 4.633955 4.619290 4.804829 41 H 4.034876 3.830483 2.733433 3.865116 3.816598 42 H 5.526364 6.123515 5.431216 6.168414 6.054664 43 H 4.999472 5.062632 4.689744 5.088636 5.344965 44 H 2.720241 1.089659 2.184908 2.813063 4.225125 45 H 3.297623 1.089279 2.176734 2.737729 4.183441 46 H 6.079824 4.222638 2.784075 2.169349 1.091280 47 H 6.848238 4.710744 3.511995 2.171218 1.091845 48 H 5.884029 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716510 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869690 6.254441 5.761902 10.288429 6.767351 27 C 4.877298 7.243257 6.561711 10.530338 7.377814 28 C 6.126836 8.530620 7.910376 11.865967 8.755132 29 C 6.576014 8.989331 8.553930 12.910059 9.549225 30 C 5.870148 8.219085 7.962900 12.722849 9.093087 31 C 4.531457 6.861641 6.611895 11.479232 7.764552 32 H 6.785737 7.984642 7.082815 8.880507 7.163887 33 H 5.739844 7.647264 7.230530 11.274189 8.085531 34 H 2.440576 4.189887 3.175289 7.094590 3.780701 35 H 2.120352 4.267124 4.331997 9.797953 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631904 2.673275 3.401500 40 H 3.784570 4.022159 2.686850 4.590148 2.148079 41 H 4.899747 7.145538 6.290543 9.775034 6.920305 42 H 7.639170 10.054600 9.629456 13.928018 10.619022 43 H 6.510926 8.775440 8.659519 13.611431 9.864672 44 H 3.387536 5.160609 5.010399 9.858820 6.122898 45 H 2.569591 3.956117 3.547210 8.105856 4.479179 46 H 2.769332 4.791470 4.198186 8.597364 5.102168 47 H 2.685134 4.464764 4.392197 9.447963 5.588141 48 H 3.436935 5.698762 5.407202 10.257753 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070828 9.025841 7.925237 6.718593 27 C 8.702353 9.609271 9.365987 8.151942 7.069603 28 C 10.082455 10.990684 10.724896 9.489898 8.430615 29 C 10.839061 11.846244 11.706693 10.527074 9.387261 30 C 10.316600 11.422690 11.445189 10.360510 9.133015 31 C 8.963084 10.091948 10.173927 9.140507 7.882367 32 H 7.932076 8.370620 8.093741 7.335767 6.840008 33 H 9.088242 10.046403 10.107040 9.216814 8.168307 34 H 5.105096 5.995793 5.839293 4.726800 3.539115 35 H 6.797047 8.065454 8.393847 7.543035 6.170831 36 H 2.929239 4.246300 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263756 9.056429 8.681534 7.414581 6.433140 42 H 11.915774 12.912218 12.744283 11.544235 10.425876 43 H 11.040885 12.199057 12.305127 11.267123 10.007138 44 H 7.076784 8.229001 8.539962 7.771974 6.543479 45 H 5.409907 6.503087 6.797964 6.086263 4.904942 46 H 6.455288 7.444990 7.325312 6.172276 4.940616 47 H 6.782594 7.941475 8.097257 7.135679 5.821626 48 H 7.837338 8.942414 8.944935 7.838003 6.554863 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626292 5.613443 6.430351 7.190207 7.201192 33 H 3.165569 3.688781 4.093438 4.082949 3.606021 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762664 4.037390 4.989138 5.046237 4.094203 36 H 7.308986 8.318911 9.601048 10.029746 9.215679 37 H 8.331527 9.142534 10.508404 11.151093 10.504475 38 H 10.046116 10.630311 12.013474 12.839001 12.368963 39 H 8.149205 8.191956 9.477379 10.607125 10.581942 40 H 5.905006 6.139374 7.478329 8.484663 8.322856 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739919 3.987994 4.920372 4.975493 4.040192 45 H 3.461002 4.488550 5.708030 6.129185 5.423442 46 H 3.319648 3.649075 4.727857 5.433591 5.217399 47 H 4.007878 4.724286 5.633891 5.957080 5.405072 48 H 2.671971 3.194761 3.927383 4.236572 3.850397 31 32 33 34 35 31 C 0.000000 32 H 6.466803 0.000000 33 H 3.108925 4.161388 0.000000 34 H 4.434594 5.023652 4.981210 0.000000 35 H 2.827903 7.126654 4.780181 3.483849 0.000000 36 H 7.860904 8.795547 8.574415 5.230535 5.211480 37 H 9.129049 8.393169 9.261654 5.632876 6.806449 38 H 11.022796 9.123303 10.880926 7.017995 8.931545 39 H 9.437746 7.382316 9.493507 5.012844 8.081815 40 H 7.130778 6.479440 7.590722 2.756832 5.632944 41 H 3.363415 5.279261 4.251967 3.182749 4.521276 42 H 3.383811 7.968566 4.847295 6.933353 6.052413 43 H 2.132497 7.986977 4.103278 6.554115 4.562704 44 H 2.800027 5.158784 2.677939 3.644744 2.561289 45 H 4.098954 4.602364 3.784034 2.559297 3.028791 46 H 4.242236 7.415059 6.259030 2.653778 3.060115 47 H 4.428847 8.596134 6.840325 3.881959 2.514161 48 H 3.069516 7.887966 5.750357 3.754768 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221487 8.815210 10.099829 7.351967 5.456950 42 H 11.091015 12.233348 13.910165 11.583278 9.503020 43 H 9.723174 11.144945 13.113458 11.541386 9.239357 44 H 6.056262 7.087332 9.032834 8.286860 6.107822 45 H 4.864578 5.513120 7.318915 6.656141 4.598763 46 H 5.799028 6.885482 8.468963 6.399539 4.061846 47 H 5.351734 6.963020 8.869596 7.555363 5.164381 48 H 6.691928 8.110869 9.929640 8.105650 5.719869 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478761 5.974600 4.513890 0.000000 45 H 4.571379 7.186945 6.069506 1.770132 0.000000 46 H 3.490856 6.387310 6.050762 4.763296 4.411546 47 H 4.893553 6.870192 5.983269 4.909127 4.829108 48 H 3.557945 5.131635 4.544979 4.417827 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299102 0.0724514 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4510266364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000146 0.000000711 0.000000256 2 9 0.000000358 0.000001123 0.000000660 3 9 -0.000000322 0.000000387 -0.000000104 4 8 -0.000000108 -0.000000076 -0.000000095 5 7 0.000000673 -0.000000058 0.000000494 6 7 0.000000672 -0.000000568 0.000000222 7 7 0.000001138 -0.000000467 0.000000427 8 7 -0.000000278 0.000000172 -0.000000121 9 7 -0.000000446 -0.000002112 -0.000001109 10 6 0.000000910 -0.000000787 0.000000295 11 6 0.000000832 -0.000000337 0.000000436 12 6 0.000000557 0.000000237 0.000000411 13 6 -0.000000019 0.000000377 0.000000183 14 6 -0.000000154 0.000000749 0.000000128 15 6 -0.000000657 0.000000802 -0.000000073 16 6 0.000000048 0.000000323 0.000000131 17 6 -0.000000054 0.000000201 0.000000036 18 6 -0.000000173 -0.000000070 -0.000000139 19 6 -0.000000473 -0.000001746 -0.000001010 20 6 -0.000000248 -0.000000502 -0.000000359 21 6 -0.000000099 -0.000000694 -0.000000307 22 6 -0.000000148 -0.000001119 -0.000000513 23 6 -0.000000367 -0.000001327 -0.000000744 24 6 -0.000000485 -0.000001151 -0.000000777 25 6 -0.000000400 -0.000000767 -0.000000571 26 6 0.000000057 0.000000545 0.000000206 27 6 -0.000000184 0.000000381 0.000000052 28 6 -0.000000255 0.000000605 0.000000145 29 6 -0.000000016 0.000000949 0.000000339 30 6 0.000000141 0.000001138 0.000000550 31 6 0.000000179 0.000000916 0.000000468 32 1 0.000001005 -0.000001131 0.000000201 33 1 0.000000955 0.000000214 0.000000647 34 1 -0.000000175 -0.000000116 -0.000000173 35 1 -0.000000011 0.000000947 0.000000369 36 1 -0.000000046 0.000000233 0.000000083 37 1 0.000000059 -0.000000510 -0.000000158 38 1 -0.000000057 -0.000001235 -0.000000523 39 1 -0.000000637 -0.000001347 -0.000000941 40 1 -0.000000524 -0.000000619 -0.000000568 41 1 -0.000000296 0.000000092 -0.000000153 42 1 -0.000000057 0.000001106 0.000000398 43 1 0.000000269 0.000001432 0.000000741 44 1 0.000000654 0.000000440 0.000000590 45 1 0.000000485 0.000000043 0.000000309 46 1 -0.000000759 0.000000557 -0.000000263 47 1 -0.000000753 0.000001050 -0.000000071 48 1 -0.000000645 0.000001009 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000047 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= 9.78D-11 DEPred=-1.45D-11 R=-6.74D+00 Trust test=-6.74D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00277 0.00303 0.00409 0.00686 Eigenvalues --- 0.00855 0.01021 0.01470 0.01538 0.01647 Eigenvalues --- 0.01823 0.01913 0.02033 0.02124 0.02126 Eigenvalues --- 0.02177 0.02189 0.02217 0.02223 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02263 0.02271 Eigenvalues --- 0.02290 0.02297 0.02303 0.02359 0.02468 Eigenvalues --- 0.02498 0.02555 0.02615 0.03205 0.04395 Eigenvalues --- 0.04680 0.04961 0.05200 0.05450 0.05538 Eigenvalues --- 0.05616 0.06002 0.06740 0.06904 0.07297 Eigenvalues --- 0.07363 0.08454 0.08544 0.09522 0.12627 Eigenvalues --- 0.15197 0.15779 0.15855 0.15981 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16022 0.16089 0.16270 0.17316 0.17485 Eigenvalues --- 0.18815 0.19412 0.21310 0.22025 0.22270 Eigenvalues --- 0.22863 0.23134 0.23320 0.23432 0.23740 Eigenvalues --- 0.24126 0.24550 0.24832 0.24988 0.25002 Eigenvalues --- 0.25173 0.25679 0.25836 0.26081 0.27364 Eigenvalues --- 0.28247 0.29541 0.30034 0.30264 0.31206 Eigenvalues --- 0.32235 0.33144 0.34013 0.34554 0.34672 Eigenvalues --- 0.34724 0.34868 0.34978 0.35111 0.35506 Eigenvalues --- 0.35538 0.35571 0.35599 0.35623 0.35665 Eigenvalues --- 0.35813 0.35951 0.36045 0.36283 0.36507 Eigenvalues --- 0.38646 0.40554 0.40871 0.42596 0.42769 Eigenvalues --- 0.43393 0.43787 0.46104 0.46404 0.46937 Eigenvalues --- 0.47126 0.47293 0.47505 0.47696 0.47919 Eigenvalues --- 0.48575 0.48888 0.50026 0.51274 0.52339 Eigenvalues --- 0.52923 0.53360 0.54017 0.56657 0.60060 Eigenvalues --- 0.65546 0.67228 1.30474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.54915902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32567588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 -0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 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0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.173943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926421 6.673672 2 9 0 -1.989190 10.819255 2.821687 3 9 0 2.367814 9.375962 -0.054684 4 8 0 1.084457 8.418380 4.470083 5 7 0 1.125829 11.197554 5.089228 6 7 0 2.143347 10.918535 5.935430 7 7 0 2.702024 12.623207 4.566721 8 7 0 -0.492367 7.381519 6.489989 9 7 0 3.769350 4.254693 11.990051 10 6 0 3.060308 11.796707 5.583447 11 6 0 1.480104 12.213165 4.284128 12 6 0 -0.101816 10.427957 5.115950 13 6 0 -0.055076 9.191356 4.179759 14 6 0 -1.351211 8.339298 4.373915 15 6 0 -1.369019 7.117979 3.443994 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193867 7.228642 8.034172 18 6 0 -0.874552 7.012710 7.765493 19 6 0 2.985411 4.722487 11.278577 20 6 0 0.121006 6.429783 8.682257 21 6 0 -0.114473 6.371320 10.060174 22 6 0 0.818218 5.810009 10.914140 23 6 0 2.013892 5.301821 10.397221 24 6 0 2.264411 5.361839 9.023739 25 6 0 1.322467 5.922326 8.177958 26 6 0 0.069884 9.649343 2.730045 27 6 0 1.179053 9.294861 1.966310 28 6 0 1.283542 9.734262 0.658468 29 6 0 0.320779 10.524758 0.057935 30 6 0 -0.791022 10.885642 0.808392 31 6 0 -0.892835 10.445729 2.114718 32 1 0 4.018894 11.848098 6.080602 33 1 0 0.824972 12.618482 3.526680 34 1 0 0.912618 7.973324 5.323017 35 1 0 -2.207695 8.974840 4.140723 36 1 0 -2.744134 7.002840 8.934780 37 1 0 -1.027561 6.782085 10.475294 38 1 0 0.628880 5.770796 11.980389 39 1 0 3.191679 4.967646 8.624571 40 1 0 1.511223 5.963491 7.112508 41 1 0 1.954042 8.677393 2.399044 42 1 0 0.441162 10.847254 -0.969014 43 1 0 -1.579468 11.502610 0.394521 44 1 0 -0.929761 11.081041 4.841460 45 1 0 -0.239959 10.104692 6.146942 46 1 0 -0.486920 6.499190 3.616894 47 1 0 -2.260027 6.514182 3.627460 48 1 0 -1.377308 7.427939 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482051 3.871459 5.596477 2.847607 0.000000 6 N 5.977191 5.175241 6.189619 3.085331 1.352499 7 N 7.665682 5.320420 5.658063 4.506266 2.188582 8 N 2.551362 5.245469 7.415604 2.764321 4.375250 9 N 9.342020 12.661483 13.163105 9.005268 10.139669 10 C 7.254646 5.837821 6.174793 4.068987 2.084573 11 C 6.630350 4.014688 5.259566 3.819884 1.343563 12 C 4.117900 2.996487 5.825909 2.421319 1.449174 13 C 4.045200 2.869705 4.882109 1.407237 2.499300 14 C 2.847115 2.994431 5.875228 2.438848 3.849289 15 C 3.697768 3.804119 5.594922 2.960312 5.057074 16 C 1.734566 4.218179 7.165837 2.938724 4.277944 17 C 1.718387 6.332803 9.531501 4.986543 5.953599 18 C 2.540037 6.338251 8.789372 4.083301 5.355076 19 C 8.187406 11.551460 12.266991 7.976770 9.148366 20 C 3.984808 7.620149 9.490114 4.756592 6.054021 21 C 4.699681 8.700252 10.839740 6.072644 7.038550 22 C 6.072287 9.922796 11.637541 6.957036 7.940395 23 C 6.758192 10.190949 11.223466 6.760751 7.982676 24 C 6.291554 9.292038 9.926815 5.609860 7.129679 25 C 4.977349 7.977257 8.988701 4.476078 6.116123 26 C 5.273591 2.369995 3.620765 2.360585 3.012926 27 C 6.427572 3.618454 2.346091 2.654439 3.657279 28 C 7.590285 4.070319 1.346332 4.037275 4.668805 29 C 7.835932 3.614001 2.350057 4.948442 5.139520 30 C 6.923997 2.343793 3.605867 4.797164 4.700762 31 C 5.610636 1.356952 4.059869 3.683418 3.672595 32 H 8.042947 6.912027 6.817570 4.792459 3.126637 33 H 6.810451 3.413758 5.071535 4.312563 2.133333 34 H 4.118742 4.772469 5.744968 0.977292 3.239719 35 H 2.847546 2.278040 6.220741 3.355054 4.117341 36 H 2.453639 7.246024 10.610098 6.049411 6.881898 37 H 4.423389 8.706387 11.363855 6.572719 7.289936 38 H 6.768911 10.780680 12.683221 7.976337 8.785486 39 H 7.115218 9.734279 9.769415 5.797217 7.455075 40 H 4.919303 7.364949 7.984194 3.631945 5.624732 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867534 4.502978 2.590885 5.991413 6.106863 43 H 7.360231 2.554600 4.506157 5.763608 5.426966 44 H 4.183809 2.295736 6.144389 3.359279 2.073744 45 H 3.538311 3.824622 6.766956 2.722055 2.044134 46 H 4.193659 4.642427 5.468621 2.623060 5.181057 47 H 3.433574 4.388197 6.569998 3.939741 5.961104 48 H 4.592875 3.472052 4.882126 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445785 6.432603 0.000000 9 N 9.149268 11.237305 7.628234 0.000000 10 C 1.317533 1.358382 5.739093 9.921153 0.000000 11 C 2.200627 1.319500 5.665798 11.311904 2.087752 12 C 2.439871 3.603095 3.364713 10.017404 3.477220 13 C 3.301301 4.419156 2.967136 9.999877 4.296953 14 C 4.615488 5.900658 2.476433 10.045380 5.733946 15 C 5.743535 6.938404 3.180575 10.374793 6.788718 16 C 4.729645 6.442593 1.300666 8.885577 5.999322 17 C 6.068893 8.068104 2.302819 7.749407 7.381031 18 C 5.264248 7.382527 1.381664 6.857067 6.567425 19 C 8.224920 10.370665 6.488141 1.157405 9.082109 20 C 5.637714 7.871327 2.467401 5.383580 6.859008 21 C 6.541286 8.786169 3.729548 4.825828 7.717198 22 C 7.255381 9.500427 4.874463 3.505107 8.323689 23 C 7.174386 9.384612 5.086545 2.591374 8.151745 24 C 6.358395 8.531353 4.254271 3.505655 7.340067 25 C 5.537588 7.736021 2.876127 4.827037 6.652814 26 C 4.023008 4.375546 4.426774 11.337372 4.657865 27 C 4.395463 4.489929 5.188275 11.514700 4.783516 28 C 5.476139 5.062859 6.534209 12.830031 5.627255 29 C 6.166178 5.513888 7.205031 13.913365 6.297154 30 C 5.907463 5.417152 6.681961 13.776645 6.201929 31 C 4.903039 4.865875 5.356561 12.553370 5.429969 32 H 2.098294 2.150995 6.361556 9.625157 1.081061 33 H 3.229553 2.145934 6.159738 12.257691 3.146797 34 H 3.250232 5.039382 1.919906 8.150980 4.393023 35 H 5.092199 6.131671 3.316636 10.936947 6.147864 36 H 6.943792 8.962650 3.345274 7.701459 8.240397 37 H 6.911964 9.107126 4.065515 5.629614 8.110935 38 H 8.082967 10.306112 5.830619 3.487293 9.118350 39 H 6.613891 8.678337 4.894427 3.488332 7.476748 40 H 5.132013 7.228476 2.532332 5.639996 6.226082 41 H 4.191011 4.563742 4.939639 10.716484 4.592860 42 H 7.111530 6.237777 8.277652 14.915631 7.120121 43 H 6.700908 6.082283 7.437736 14.683272 6.966991 44 H 3.266064 3.955202 4.073748 10.944543 4.121089 45 H 2.527296 4.182736 2.756277 9.189068 3.751293 46 H 5.641323 6.969585 3.005529 9.657295 6.671869 47 H 6.641894 7.926181 3.474330 10.554223 7.748349 48 H 6.090524 6.952425 4.187090 11.338866 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799089 2.544425 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976855 2.526393 1.506939 2.481672 17 C 7.239224 4.809191 4.825264 3.916772 4.665014 18 C 6.686482 4.391026 4.274988 3.672852 4.350970 19 C 10.358501 8.947700 8.922364 8.919752 9.277938 20 C 7.391766 5.362238 5.284863 4.937153 5.489371 21 C 8.368545 6.395453 6.521917 6.142963 6.775339 22 C 9.240972 7.469331 7.586042 7.340181 7.892900 23 C 9.242376 7.658023 7.620101 7.538593 7.942914 24 C 8.367779 6.821686 6.596163 6.599913 6.886175 25 C 7.400096 5.630736 5.345070 5.240329 5.575311 26 C 3.313168 2.515603 1.525463 2.537329 2.997994 27 C 3.738905 3.583959 2.536365 3.621036 3.662655 28 C 4.396477 4.719065 3.806066 4.763654 4.651900 29 C 4.696324 5.076560 4.348409 5.118541 5.091851 30 C 4.359022 4.386289 3.844260 4.417084 4.634195 31 C 3.668925 3.103775 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221945 6.637958 7.639067 33 H 1.080374 2.860615 3.598082 4.874936 5.922498 34 H 4.401998 2.664052 1.930563 2.481865 3.077046 35 H 4.909906 2.738127 2.163832 1.091723 2.153310 36 H 8.162123 5.770332 5.884799 4.952559 5.661530 37 H 8.609039 6.547668 6.810585 6.305274 7.047595 38 H 10.072792 8.327280 8.545049 8.269003 8.869980 39 H 8.617801 7.278223 6.938119 7.076295 7.229265 40 H 6.859966 5.149718 4.633943 4.619294 4.804855 41 H 4.034828 3.830483 2.733434 3.865116 3.816599 42 H 5.526356 6.123513 5.431217 6.168415 6.054659 43 H 4.999491 5.062630 4.689744 5.088637 5.344957 44 H 2.720253 1.089659 2.184909 2.813071 4.225129 45 H 3.297628 1.089279 2.176734 2.737722 4.183439 46 H 6.079794 4.222639 2.784074 2.169349 1.091280 47 H 6.848227 4.710744 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027137 2.500932 3.716509 1.399115 22 C 5.973058 4.402202 3.771728 2.451989 2.418993 23 C 6.320147 5.196332 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288421 6.767349 27 C 4.877297 7.243259 6.561710 10.530331 7.377810 28 C 6.126836 8.530623 7.910374 11.865959 8.755128 29 C 6.576016 8.989337 8.553931 12.910051 9.549222 30 C 5.870152 8.219094 7.962903 12.722842 9.093086 31 C 4.531460 6.861652 6.611899 11.479225 7.764551 32 H 6.785716 7.984623 7.082771 8.880392 7.163817 33 H 5.739851 7.647304 7.230533 11.274137 8.085515 34 H 2.440575 4.189888 3.175286 7.094583 3.780696 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205145 6.597051 2.932778 37 H 4.820224 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631904 2.673275 3.401500 40 H 3.784572 4.022158 2.686851 4.590147 2.148079 41 H 4.899744 7.145537 6.290540 9.775026 6.920299 42 H 7.639172 10.054606 9.629457 13.928010 10.619020 43 H 6.510931 8.775452 8.659523 13.611425 9.864672 44 H 3.387559 5.160654 5.010422 9.858817 6.122910 45 H 2.569593 3.956142 3.547220 8.105852 4.479182 46 H 2.769332 4.791462 4.198194 8.597392 5.102185 47 H 2.685130 4.464744 4.392197 9.447984 5.588150 48 H 3.436934 5.698752 5.407206 10.257775 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025835 7.925227 6.718584 27 C 8.702352 9.609269 9.365980 8.151931 7.069592 28 C 10.082455 10.990682 10.724889 9.489887 8.430605 29 C 10.839062 11.846243 11.706687 10.527064 9.387253 30 C 10.316602 11.422689 11.445183 10.360502 9.133008 31 C 8.963086 10.091948 10.173922 9.140499 7.882361 32 H 7.932012 8.370539 8.093637 7.335654 6.839912 33 H 9.088242 10.046389 10.106997 9.216753 8.168256 34 H 5.105094 5.995790 5.839287 4.726790 3.539104 35 H 6.797043 8.065450 8.393845 7.543034 6.170831 36 H 2.929240 4.246300 5.260324 5.271273 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140580 1.082823 41 H 8.263755 9.056426 8.681526 7.414568 6.433128 42 H 11.915775 12.912217 12.744277 11.544225 10.425867 43 H 11.040887 12.199057 12.305122 11.267116 10.007132 44 H 7.076803 8.229013 8.539962 7.771967 6.543477 45 H 5.409917 6.503093 6.797962 6.086254 4.904935 46 H 6.455301 7.445008 7.325338 6.172306 4.940643 47 H 6.782597 7.941484 8.097275 7.135704 5.821649 48 H 7.837345 8.942426 8.944954 7.838027 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626317 5.613476 6.430397 7.190258 7.201237 33 H 3.165529 3.688711 4.093367 4.082901 3.606003 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308995 8.318914 9.601051 10.029754 9.215691 37 H 8.331532 9.142538 10.508407 11.151097 10.504480 38 H 10.046117 10.630311 12.013474 12.839002 12.368964 39 H 8.149192 8.191941 9.477364 10.607111 10.581929 40 H 5.904994 6.139359 7.478315 8.484651 8.322847 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920360 4.975480 4.040181 45 H 3.461001 4.488553 5.708032 6.129183 5.423437 46 H 3.319638 3.649065 4.727845 5.433577 5.217386 47 H 4.007876 4.724285 5.633890 5.957078 5.405069 48 H 2.671970 3.194765 3.927384 4.236567 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466836 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023620 4.981165 0.000000 35 H 2.827908 7.126651 4.780193 3.483850 0.000000 36 H 7.860918 8.795533 8.574469 5.230536 5.211481 37 H 9.129056 8.393123 9.261677 5.632877 6.806444 38 H 11.022798 9.123227 10.880922 7.017994 8.931541 39 H 9.437734 7.382187 9.493424 5.012831 8.081815 40 H 7.130768 6.479340 7.590654 2.756816 5.632946 41 H 3.363415 5.279286 4.251887 3.182750 4.521280 42 H 3.383811 7.968622 4.847249 6.933354 6.052420 43 H 2.132497 7.987024 4.103282 6.554115 4.562709 44 H 2.800018 5.158783 2.677959 3.644744 2.561294 45 H 4.098949 4.602357 3.784045 2.559300 3.028773 46 H 4.242224 7.415055 6.258989 2.653796 3.060115 47 H 4.428844 8.596128 6.840312 3.881970 2.514163 48 H 3.069507 7.887980 5.750328 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292301 4.950952 2.470217 0.000000 41 H 8.221486 8.815212 10.099829 7.351950 5.456932 42 H 11.091022 12.233353 13.910165 11.583264 9.503009 43 H 9.723189 11.144951 13.113460 11.541375 9.239349 44 H 6.056314 7.087360 9.032850 8.286845 6.107813 45 H 4.864609 5.513136 7.318924 6.656127 4.598750 46 H 5.799015 6.885489 8.468979 6.399574 4.061880 47 H 5.351709 6.963015 8.869602 7.555395 5.164412 48 H 6.691914 8.110870 9.929650 8.105679 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490849 6.387296 6.050749 4.763299 4.411550 47 H 4.893554 6.870190 5.983266 4.909134 4.829103 48 H 3.557953 5.131630 4.544967 4.417825 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516783363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000024 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 0.000000785 0.000000290 2 9 0.000000317 0.000001092 0.000000665 3 9 -0.000000420 0.000000429 -0.000000024 4 8 -0.000000224 0.000000058 -0.000000146 5 7 0.000000721 -0.000000093 0.000000108 6 7 0.000001144 -0.000000910 0.000000354 7 7 0.000000553 -0.000000509 0.000000496 8 7 -0.000000084 -0.000000211 -0.000000146 9 7 -0.000000401 -0.000002199 -0.000001055 10 6 0.000000845 -0.000000822 0.000000246 11 6 0.000001260 0.000000444 0.000000510 12 6 0.000000253 -0.000000027 0.000000378 13 6 0.000000298 0.000000247 0.000000177 14 6 -0.000000299 0.000000469 0.000000207 15 6 -0.000000480 0.000000861 -0.000000054 16 6 -0.000000552 0.000000702 -0.000000146 17 6 -0.000000079 0.000000367 0.000000004 18 6 -0.000000262 -0.000000120 0.000000074 19 6 -0.000000617 -0.000001606 -0.000001141 20 6 -0.000000202 -0.000000488 -0.000000300 21 6 -0.000000081 -0.000000674 -0.000000363 22 6 0.000000010 -0.000001143 -0.000000549 23 6 -0.000000357 -0.000001373 -0.000000692 24 6 -0.000000472 -0.000001245 -0.000000630 25 6 -0.000000406 -0.000000760 -0.000000555 26 6 -0.000000069 0.000000596 0.000000298 27 6 -0.000000116 0.000000407 -0.000000043 28 6 -0.000000073 0.000000548 0.000000082 29 6 -0.000000118 0.000000962 0.000000406 30 6 0.000000177 0.000001139 0.000000462 31 6 0.000000179 0.000000984 0.000000495 32 1 0.000000972 -0.000001166 0.000000155 33 1 0.000000902 0.000000126 0.000000805 34 1 -0.000000171 -0.000000171 -0.000000186 35 1 -0.000000019 0.000000908 0.000000346 36 1 -0.000000007 0.000000289 0.000000056 37 1 0.000000077 -0.000000473 -0.000000171 38 1 -0.000000039 -0.000001209 -0.000000550 39 1 -0.000000697 -0.000001375 -0.000000934 40 1 -0.000000571 -0.000000627 -0.000000607 41 1 -0.000000273 0.000000066 -0.000000140 42 1 -0.000000053 0.000001098 0.000000398 43 1 0.000000290 0.000001410 0.000000736 44 1 0.000000642 0.000000465 0.000000573 45 1 0.000000529 0.000000114 0.000000445 46 1 -0.000000799 0.000000547 -0.000000280 47 1 -0.000000782 0.000001049 -0.000000073 48 1 -0.000000648 0.000001040 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002199 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000132 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= -4.41D-11 DEPred=-2.17D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00300 0.00395 0.00428 0.00708 Eigenvalues --- 0.00852 0.01023 0.01453 0.01597 0.01647 Eigenvalues --- 0.01824 0.01914 0.02048 0.02123 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02222 0.02232 Eigenvalues --- 0.02238 0.02244 0.02262 0.02264 0.02271 Eigenvalues --- 0.02290 0.02297 0.02309 0.02358 0.02460 Eigenvalues --- 0.02508 0.02560 0.02616 0.03206 0.04410 Eigenvalues --- 0.04681 0.04952 0.05229 0.05426 0.05536 Eigenvalues --- 0.05617 0.06022 0.06753 0.06927 0.07095 Eigenvalues --- 0.07507 0.08458 0.08559 0.09538 0.12526 Eigenvalues --- 0.15266 0.15730 0.15860 0.15979 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16015 Eigenvalues --- 0.16023 0.16091 0.16293 0.17323 0.17458 Eigenvalues --- 0.18836 0.19475 0.21339 0.22022 0.22231 Eigenvalues --- 0.22948 0.23169 0.23317 0.23491 0.23748 Eigenvalues --- 0.24125 0.24532 0.24821 0.24989 0.25001 Eigenvalues --- 0.25181 0.25734 0.25848 0.26110 0.27340 Eigenvalues --- 0.28216 0.29539 0.29999 0.30257 0.31072 Eigenvalues --- 0.32304 0.33136 0.34066 0.34542 0.34673 Eigenvalues --- 0.34719 0.34842 0.34973 0.35118 0.35504 Eigenvalues --- 0.35536 0.35572 0.35600 0.35626 0.35659 Eigenvalues --- 0.35813 0.35946 0.36044 0.36307 0.36514 Eigenvalues --- 0.38673 0.40577 0.40775 0.42624 0.42775 Eigenvalues --- 0.43360 0.43738 0.46101 0.46324 0.46910 Eigenvalues --- 0.47136 0.47292 0.47530 0.47610 0.47937 Eigenvalues --- 0.48571 0.48830 0.50079 0.51341 0.52414 Eigenvalues --- 0.52927 0.53300 0.54035 0.56612 0.60028 Eigenvalues --- 0.65518 0.67257 1.30374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.28885638D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27293 0.72707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -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 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.028947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926456 6.673683 2 9 0 -1.989186 10.819247 2.821686 3 9 0 2.367824 9.375965 -0.054680 4 8 0 1.084464 8.418379 4.470086 5 7 0 1.125821 11.197566 5.089218 6 7 0 2.143360 10.918547 5.935397 7 7 0 2.701984 12.623254 4.566710 8 7 0 -0.492366 7.381510 6.489989 9 7 0 3.769333 4.254652 11.990047 10 6 0 3.060300 11.796740 5.583413 11 6 0 1.480066 12.213199 4.284132 12 6 0 -0.101814 10.427954 5.115951 13 6 0 -0.055070 9.191354 4.179761 14 6 0 -1.351203 8.339292 4.373915 15 6 0 -1.369002 7.117968 3.444000 16 6 0 -1.478375 7.879592 5.803379 17 6 0 -2.193858 7.228674 8.034184 18 6 0 -0.874549 7.012717 7.765498 19 6 0 2.985397 4.722453 11.278575 20 6 0 0.121004 6.429780 8.682260 21 6 0 -0.114469 6.371326 10.060178 22 6 0 0.818218 5.810006 10.914143 23 6 0 2.013883 5.301798 10.397220 24 6 0 2.264396 5.361806 9.023738 25 6 0 1.322455 5.922303 8.177958 26 6 0 0.069890 9.649341 2.730047 27 6 0 1.179062 9.294861 1.966313 28 6 0 1.283551 9.734262 0.658470 29 6 0 0.320786 10.524754 0.057937 30 6 0 -0.791017 10.885635 0.808392 31 6 0 -0.892830 10.445723 2.114719 32 1 0 4.018895 11.848137 6.080552 33 1 0 0.824913 12.618520 3.526704 34 1 0 0.912623 7.973318 5.323017 35 1 0 -2.207688 8.974830 4.140716 36 1 0 -2.744124 7.002889 8.934797 37 1 0 -1.027549 6.782106 10.475301 38 1 0 0.628885 5.770800 11.980393 39 1 0 3.191655 4.967597 8.624567 40 1 0 1.511207 5.963460 7.112507 41 1 0 1.954051 8.677396 2.399048 42 1 0 0.441169 10.847250 -0.969013 43 1 0 -1.579465 11.502601 0.394520 44 1 0 -0.929768 11.081029 4.841468 45 1 0 -0.239945 10.104688 6.146945 46 1 0 -0.486904 6.499182 3.616909 47 1 0 -2.260011 6.514171 3.627463 48 1 0 -1.377286 7.427924 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917725 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647799 4.234231 4.799738 0.000000 5 N 5.482028 3.871447 5.596471 2.847616 0.000000 6 N 5.977185 5.175229 6.189584 3.085326 1.352499 7 N 7.665657 5.320397 5.658074 4.506294 2.188582 8 N 2.551362 5.245470 7.415607 2.764326 4.375268 9 N 9.342020 12.661489 13.163112 9.005274 10.139706 10 C 7.254635 5.837802 6.174769 4.068998 2.084573 11 C 6.630318 4.014668 5.259591 3.819913 1.343564 12 C 4.117874 2.996488 5.825909 2.421319 1.449174 13 C 4.045190 2.869706 4.882108 1.407237 2.499301 14 C 2.847116 2.994431 5.875228 2.438847 3.849291 15 C 3.697785 3.804125 5.594924 2.960307 5.057075 16 C 1.734565 4.218174 7.165838 2.938726 4.277946 17 C 1.718386 6.332791 9.531501 4.986541 5.953587 18 C 2.540037 6.338246 8.789374 4.083303 5.355083 19 C 8.187406 11.551465 12.266997 7.976775 9.148401 20 C 3.984808 7.620148 9.490117 4.756595 6.054040 21 C 4.699681 8.700249 10.839741 6.072644 7.038562 22 C 6.072287 9.922796 11.637543 6.957038 7.940414 23 C 6.758192 10.190953 11.223472 6.760756 7.982707 24 C 6.291554 9.292043 9.926824 5.609869 7.129719 25 C 4.977350 7.977261 8.988710 4.476087 6.116158 26 C 5.273583 2.369995 3.620765 2.360585 3.012919 27 C 6.427568 3.618454 2.346091 2.654439 3.657275 28 C 7.590282 4.070320 1.346332 4.037275 4.668797 29 C 7.835925 3.614001 2.350057 4.948442 5.139509 30 C 6.923987 2.343793 3.605867 4.797163 4.700749 31 C 5.610624 1.356952 4.059869 3.683418 3.672584 32 H 8.042943 6.912008 6.817532 4.792465 3.126637 33 H 6.810407 3.413735 5.071592 4.312600 2.133332 34 H 4.118739 4.772470 5.744967 0.977292 3.239736 35 H 2.847544 2.278038 6.220737 3.355054 4.117341 36 H 2.453638 7.246009 10.610098 6.049409 6.881880 37 H 4.423389 8.706381 11.363853 6.572716 7.289937 38 H 6.768911 10.780678 12.683221 7.976337 8.785501 39 H 7.115218 9.734288 9.769428 5.797229 7.455124 40 H 4.919303 7.364955 7.984206 3.631960 5.624774 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867528 4.502978 2.590885 5.991413 6.106851 43 H 7.360219 2.554600 4.506157 5.763608 5.426953 44 H 4.183766 2.295738 6.144397 3.359279 2.073743 45 H 3.538289 3.824629 6.766953 2.722050 2.044135 46 H 4.193674 4.642434 5.468630 2.623057 5.181061 47 H 3.433602 4.388201 6.569999 3.939738 5.961106 48 H 4.592891 3.472062 4.882123 3.366865 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445813 6.432632 0.000000 9 N 9.149321 11.237378 7.628234 0.000000 10 C 1.317533 1.358382 5.739126 9.921228 0.000000 11 C 2.200627 1.319500 5.665819 11.311956 2.087752 12 C 2.439872 3.603095 3.364718 10.017416 3.477220 13 C 3.301294 4.419165 2.967139 9.999882 4.296953 14 C 4.615490 5.900664 2.476432 10.045378 5.733951 15 C 5.743531 6.938414 3.180565 10.374777 6.788720 16 C 4.729656 6.442600 1.300667 8.885578 5.999334 17 C 6.068899 8.068094 2.302819 7.749407 7.381035 18 C 5.264271 7.382544 1.381664 6.857067 6.567450 19 C 8.224971 10.370733 6.488141 1.157405 9.082181 20 C 5.637749 7.871362 2.467401 5.383580 6.859050 21 C 6.541317 8.786194 3.729548 4.825828 7.717233 22 C 7.255419 9.500464 4.874463 3.505107 8.323736 23 C 7.174434 9.384671 5.086545 2.591374 8.151809 24 C 6.358449 8.531425 4.254271 3.505655 7.340141 25 C 5.537637 7.736082 2.876126 4.827037 6.652877 26 C 4.022987 4.375547 4.426777 11.337378 4.657851 27 C 4.395435 4.489939 5.188278 11.514706 4.783499 28 C 5.476107 5.062862 6.534212 12.830037 5.627230 29 C 6.166148 5.513878 7.205032 13.913371 6.297124 30 C 5.907438 5.417133 6.681963 13.776652 6.201901 31 C 4.903019 4.865860 5.356563 12.553375 5.429947 32 H 2.098294 2.150995 6.361593 9.625249 1.081061 33 H 3.229553 2.145934 6.159753 12.257735 3.146797 34 H 3.250245 5.039416 1.919910 8.150985 4.393048 35 H 5.092203 6.131668 3.316637 10.936949 6.147865 36 H 6.943794 8.962633 3.345274 7.701459 8.240395 37 H 6.911985 9.107133 4.065516 5.629614 8.110957 38 H 8.083001 10.306142 5.830619 3.487293 9.118392 39 H 6.613952 8.678425 4.894426 3.488332 7.476835 40 H 5.132065 7.228547 2.532330 5.639996 6.226152 41 H 4.190985 4.563766 4.939643 10.716491 4.592850 42 H 7.111498 6.237764 8.277653 14.915638 7.120089 43 H 6.700885 6.082256 7.437737 14.683278 6.966961 44 H 3.266067 3.955196 4.073743 10.944549 4.121088 45 H 2.527303 4.182734 2.756283 9.189073 3.751296 46 H 5.641317 6.969605 3.005515 9.657272 6.671875 47 H 6.641894 7.926190 3.474321 10.554204 7.748354 48 H 6.090511 6.952430 4.187081 11.338848 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391030 1.551714 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897829 3.918825 2.562556 1.535152 0.000000 16 C 5.462658 2.976849 2.526392 1.506938 2.481673 17 C 7.239206 4.809171 4.825257 3.916772 4.665022 18 C 6.686489 4.391020 4.274987 3.672851 4.350967 19 C 10.358548 8.947711 8.922369 8.919750 9.277923 20 C 7.391787 5.362239 5.284865 4.937152 5.489362 21 C 8.368556 6.395449 6.521916 6.142962 6.775334 22 C 9.240994 7.469332 7.586043 7.340180 7.892891 23 C 9.242417 7.658031 7.620105 7.538592 7.942900 24 C 8.367833 6.821700 6.596171 6.599911 6.886157 25 C 7.400142 5.630748 5.345077 5.240327 5.575296 26 C 3.313177 2.515603 1.525463 2.537329 2.997997 27 C 3.738928 3.583959 2.536365 3.621036 3.662657 28 C 4.396495 4.719065 3.806066 4.763654 4.651903 29 C 4.696328 5.076561 4.348408 5.118541 5.091856 30 C 4.359014 4.386290 3.844260 4.417084 4.634200 31 C 3.668918 3.103775 2.557281 3.122680 3.614925 32 H 3.131461 4.464035 5.221943 6.637963 7.639067 33 H 1.080374 2.860614 3.598100 4.874940 5.922514 34 H 4.402029 2.664056 1.930563 2.481862 3.077035 35 H 4.909901 2.738131 2.163833 1.091722 2.153310 36 H 8.162095 5.770308 5.884790 4.952559 5.661542 37 H 8.609034 6.547657 6.810581 6.305274 7.047594 38 H 10.072807 8.327278 8.545048 8.269002 8.869973 39 H 8.617869 7.278243 6.938130 7.076293 7.229244 40 H 6.860023 5.149735 4.633953 4.619291 4.804835 41 H 4.034861 3.830483 2.733433 3.865116 3.816599 42 H 5.526359 6.123514 5.431217 6.168414 6.054663 43 H 4.999476 5.062631 4.689744 5.088637 5.344963 44 H 2.720245 1.089659 2.184908 2.813065 4.225126 45 H 3.297625 1.089279 2.176735 2.737728 4.183441 46 H 6.079815 4.222638 2.784075 2.169349 1.091280 47 H 6.848234 4.710744 3.511995 2.171218 1.091845 48 H 5.884024 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254443 5.761902 10.288427 6.767350 27 C 4.877298 7.243258 6.561711 10.530336 7.377813 28 C 6.126836 8.530621 7.910375 11.865965 8.755131 29 C 6.576015 8.989332 8.553931 12.910057 9.549224 30 C 5.870149 8.219087 7.962901 12.722847 9.093087 31 C 4.531458 6.861643 6.611896 11.479230 7.764552 32 H 6.785732 7.984636 7.082804 8.880480 7.163870 33 H 5.739846 7.647274 7.230531 11.274177 8.085528 34 H 2.440575 4.189887 3.175288 7.094589 3.780700 35 H 2.120352 4.267124 4.331996 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899746 7.145538 6.290542 9.775032 6.920303 42 H 7.639171 10.054601 9.629457 13.928016 10.619022 43 H 6.510927 8.775443 8.659520 13.611430 9.864672 44 H 3.387542 5.160620 5.010405 9.858821 6.122902 45 H 2.569592 3.956122 3.547213 8.105856 4.479181 46 H 2.769332 4.791469 4.198188 8.597370 5.102172 47 H 2.685133 4.464760 4.392197 9.447967 5.588143 48 H 3.436935 5.698760 5.407203 10.257758 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070827 9.025839 7.925235 6.718591 27 C 8.702352 9.609271 9.365985 8.151940 7.069600 28 C 10.082455 10.990684 10.724895 9.489896 8.430613 29 C 10.839061 11.846244 11.706691 10.527072 9.387260 30 C 10.316600 11.422690 11.445188 10.360509 9.133013 31 C 8.963085 10.091948 10.173926 9.140505 7.882366 32 H 7.932060 8.370600 8.093717 7.335741 6.839986 33 H 9.088243 10.046400 10.107030 9.216800 8.168295 34 H 5.105095 5.995792 5.839292 4.726798 3.539113 35 H 6.797046 8.065453 8.393847 7.543035 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263755 9.056428 8.681532 7.414578 6.433137 42 H 11.915774 12.912218 12.744282 11.544233 10.425874 43 H 11.040886 12.199057 12.305126 11.267122 10.007137 44 H 7.076789 8.229005 8.539963 7.771974 6.543480 45 H 5.409910 6.503090 6.797965 6.086262 4.904942 46 H 6.455291 7.444994 7.325318 6.172283 4.940622 47 H 6.782594 7.941477 8.097261 7.135684 5.821631 48 H 7.837340 8.942417 8.944939 7.838009 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626298 5.613451 6.430361 7.190219 7.201203 33 H 3.165556 3.688760 4.093416 4.082933 3.606014 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989140 5.046239 4.094205 36 H 7.308988 8.318912 9.601049 10.029748 9.215682 37 H 8.331528 9.142535 10.508404 11.151094 10.504476 38 H 10.046116 10.630310 12.013473 12.839001 12.368963 39 H 8.149203 8.191953 9.477376 10.607122 10.581939 40 H 5.905003 6.139371 7.478326 8.484661 8.322854 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987991 4.920368 4.975489 4.040189 45 H 3.461002 4.488551 5.708030 6.129184 5.423440 46 H 3.319645 3.649073 4.727854 5.433587 5.217396 47 H 4.007878 4.724286 5.633891 5.957080 5.405072 48 H 2.671971 3.194763 3.927384 4.236571 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466811 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023644 4.981198 0.000000 35 H 2.827904 7.126654 4.780184 3.483849 0.000000 36 H 7.860907 8.795542 8.574427 5.230534 5.211480 37 H 9.129051 8.393157 9.261660 5.632876 6.806448 38 H 11.022797 9.123284 10.880926 7.017995 8.931544 39 H 9.437744 7.382287 9.493487 5.012841 8.081816 40 H 7.130776 6.479417 7.590705 2.756829 5.632945 41 H 3.363415 5.279266 4.251943 3.182749 4.521278 42 H 3.383811 7.968579 4.847280 6.933353 6.052415 43 H 2.132497 7.986988 4.103277 6.554115 4.562705 44 H 2.800025 5.158783 2.677945 3.644744 2.561290 45 H 4.098953 4.602362 3.784037 2.559299 3.028787 46 H 4.242233 7.415058 6.259017 2.653782 3.060115 47 H 4.428846 8.596133 6.840320 3.881961 2.514162 48 H 3.069514 7.887970 5.750347 3.754772 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221486 8.815210 10.099829 7.351963 5.456946 42 H 11.091016 12.233349 13.910165 11.583275 9.503018 43 H 9.723177 11.144947 13.113459 11.541384 9.239355 44 H 6.056274 7.087339 9.032839 8.286858 6.107822 45 H 4.864585 5.513124 7.318918 6.656140 4.598762 46 H 5.799026 6.885484 8.468967 6.399546 4.061854 47 H 5.351729 6.963019 8.869598 7.555369 5.164388 48 H 6.691925 8.110869 9.929642 8.105656 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974597 4.513887 0.000000 45 H 4.571380 7.186945 6.069504 1.770132 0.000000 46 H 3.490855 6.387307 6.050759 4.763297 4.411547 47 H 4.893554 6.870192 5.983268 4.909129 4.829107 48 H 3.557947 5.131634 4.544976 4.417827 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512383263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000018 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2950 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1111 585. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000079 0.000000668 0.000000254 2 9 0.000000356 0.000001120 0.000000664 3 9 -0.000000351 0.000000394 -0.000000087 4 8 -0.000000132 -0.000000041 -0.000000107 5 7 0.000000677 -0.000000322 0.000000451 6 7 0.000000578 -0.000000401 0.000000236 7 7 0.000001274 -0.000000596 0.000000447 8 7 -0.000000212 0.000000153 -0.000000122 9 7 -0.000000437 -0.000002110 -0.000001098 10 6 0.000000947 -0.000000735 0.000000232 11 6 0.000000821 -0.000000141 0.000000610 12 6 0.000000564 0.000000228 0.000000370 13 6 0.000000016 0.000000330 0.000000143 14 6 -0.000000165 0.000000687 0.000000150 15 6 -0.000000621 0.000000830 -0.000000054 16 6 -0.000000057 0.000000413 0.000000126 17 6 -0.000000105 0.000000207 0.000000034 18 6 -0.000000168 -0.000000050 -0.000000160 19 6 -0.000000529 -0.000001717 -0.000001058 20 6 -0.000000236 -0.000000513 -0.000000348 21 6 -0.000000104 -0.000000704 -0.000000297 22 6 -0.000000104 -0.000001131 -0.000000550 23 6 -0.000000318 -0.000001353 -0.000000719 24 6 -0.000000486 -0.000001154 -0.000000703 25 6 -0.000000401 -0.000000758 -0.000000575 26 6 0.000000014 0.000000560 0.000000218 27 6 -0.000000183 0.000000380 0.000000053 28 6 -0.000000216 0.000000589 0.000000123 29 6 -0.000000025 0.000000956 0.000000350 30 6 0.000000144 0.000001141 0.000000548 31 6 0.000000181 0.000000919 0.000000474 32 1 0.000000984 -0.000001135 0.000000179 33 1 0.000000900 0.000000219 0.000000603 34 1 -0.000000162 -0.000000153 -0.000000137 35 1 -0.000000017 0.000000939 0.000000361 36 1 -0.000000051 0.000000228 0.000000068 37 1 0.000000048 -0.000000517 -0.000000161 38 1 -0.000000067 -0.000001238 -0.000000529 39 1 -0.000000648 -0.000001328 -0.000000943 40 1 -0.000000532 -0.000000606 -0.000000586 41 1 -0.000000297 0.000000082 -0.000000157 42 1 -0.000000058 0.000001104 0.000000396 43 1 0.000000278 0.000001433 0.000000736 44 1 0.000000641 0.000000462 0.000000585 45 1 0.000000510 0.000000047 0.000000326 46 1 -0.000000767 0.000000553 -0.000000267 47 1 -0.000000764 0.000001045 -0.000000070 48 1 -0.000000645 0.000001021 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000617 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 0.000000058 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= -5.91D-12 DEPred=-7.03D-11 R= 8.41D-02 Trust test= 8.41D-02 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00274 0.00302 0.00414 0.00689 Eigenvalues --- 0.00856 0.01022 0.01477 0.01542 0.01651 Eigenvalues --- 0.01823 0.01914 0.02038 0.02124 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02264 0.02271 Eigenvalues --- 0.02290 0.02297 0.02303 0.02362 0.02475 Eigenvalues --- 0.02496 0.02555 0.02619 0.03202 0.04390 Eigenvalues --- 0.04688 0.04973 0.05199 0.05463 0.05543 Eigenvalues --- 0.05619 0.05996 0.06740 0.06902 0.07315 Eigenvalues --- 0.07338 0.08463 0.08547 0.09533 0.12661 Eigenvalues --- 0.15278 0.15773 0.15855 0.15983 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16022 0.16088 0.16283 0.17310 0.17569 Eigenvalues --- 0.18856 0.19414 0.21288 0.22025 0.22267 Eigenvalues --- 0.22807 0.23115 0.23320 0.23438 0.23749 Eigenvalues --- 0.24130 0.24555 0.24832 0.24989 0.25003 Eigenvalues --- 0.25207 0.25673 0.25830 0.26108 0.27318 Eigenvalues --- 0.28162 0.29528 0.30001 0.30247 0.31401 Eigenvalues --- 0.32259 0.33136 0.34012 0.34560 0.34679 Eigenvalues --- 0.34723 0.34872 0.34971 0.35110 0.35509 Eigenvalues --- 0.35539 0.35572 0.35600 0.35633 0.35660 Eigenvalues --- 0.35813 0.35957 0.36042 0.36289 0.36509 Eigenvalues --- 0.38609 0.40529 0.40861 0.42605 0.42774 Eigenvalues --- 0.43381 0.43805 0.46108 0.46421 0.46927 Eigenvalues --- 0.47151 0.47295 0.47528 0.47722 0.47929 Eigenvalues --- 0.48569 0.48816 0.50281 0.51378 0.52419 Eigenvalues --- 0.52936 0.53334 0.54016 0.56615 0.60038 Eigenvalues --- 0.65707 0.67166 1.30394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.79226168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71042 0.28958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 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-0.00028 D98 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D100 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 -0.00000 0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.089431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926439 6.673678 2 9 0 -1.989185 10.819253 2.821689 3 9 0 2.367818 9.375962 -0.054683 4 8 0 1.084461 8.418375 4.470083 5 7 0 1.125827 11.197560 5.089221 6 7 0 2.143363 10.918537 5.935400 7 7 0 2.701996 12.623240 4.566712 8 7 0 -0.492366 7.381513 6.489989 9 7 0 3.769339 4.254673 11.990052 10 6 0 3.060308 11.796725 5.583416 11 6 0 1.480076 12.213191 4.284134 12 6 0 -0.101811 10.427952 5.115952 13 6 0 -0.055071 9.191353 4.179760 14 6 0 -1.351206 8.339294 4.373915 15 6 0 -1.369011 7.117972 3.443997 16 6 0 -1.478378 7.879590 5.803378 17 6 0 -2.193863 7.228659 8.034178 18 6 0 -0.874551 7.012713 7.765496 19 6 0 2.985402 4.722470 11.278579 20 6 0 0.121004 6.429781 8.682260 21 6 0 -0.114474 6.371319 10.060177 22 6 0 0.818215 5.810004 10.914142 23 6 0 2.013886 5.301809 10.397222 24 6 0 2.264404 5.361825 9.023741 25 6 0 1.322462 5.922317 8.177960 26 6 0 0.069889 9.649341 2.730047 27 6 0 1.179058 9.294860 1.966311 28 6 0 1.283547 9.734261 0.658469 29 6 0 0.320783 10.524757 0.057937 30 6 0 -0.791018 10.885641 0.808395 31 6 0 -0.892830 10.445727 2.114720 32 1 0 4.018902 11.848118 6.080555 33 1 0 0.824925 12.618514 3.526705 34 1 0 0.912622 7.973316 5.323015 35 1 0 -2.207690 8.974835 4.140719 36 1 0 -2.744130 7.002866 8.934788 37 1 0 -1.027560 6.782089 10.475297 38 1 0 0.628877 5.770792 11.980392 39 1 0 3.191669 4.967626 8.624572 40 1 0 1.511217 5.963480 7.112510 41 1 0 1.954047 8.677392 2.399044 42 1 0 0.441167 10.847254 -0.969012 43 1 0 -1.579464 11.502609 0.394523 44 1 0 -0.929763 11.081030 4.841468 45 1 0 -0.239945 10.104686 6.146946 46 1 0 -0.486913 6.499184 3.616902 47 1 0 -2.260020 6.514177 3.627460 48 1 0 -1.377296 7.427931 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917733 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647801 4.234231 4.799737 0.000000 5 N 5.482041 3.871448 5.596472 2.847615 0.000000 6 N 5.977195 5.175230 6.189589 3.085326 1.352499 7 N 7.665669 5.320400 5.658072 4.506290 2.188582 8 N 2.551362 5.245469 7.415606 2.764325 4.375262 9 N 9.342020 12.661484 13.163111 9.005272 10.139690 10 C 7.254645 5.837804 6.174771 4.068996 2.084573 11 C 6.630331 4.014670 5.259590 3.819910 1.343564 12 C 4.117886 2.996487 5.825909 2.421319 1.449174 13 C 4.045194 2.869706 4.882108 1.407237 2.499301 14 C 2.847116 2.994432 5.875228 2.438847 3.849291 15 C 3.697777 3.804124 5.594923 2.960308 5.057075 16 C 1.734566 4.218176 7.165837 2.938726 4.277947 17 C 1.718386 6.332796 9.531502 4.986543 5.953595 18 C 2.540037 6.338247 8.789374 4.083303 5.355082 19 C 8.187406 11.551461 12.266997 7.976773 9.148386 20 C 3.984808 7.620148 9.490117 4.756595 6.054033 21 C 4.699681 8.700250 10.839743 6.072646 7.038562 22 C 6.072287 9.922795 11.637545 6.957039 7.940409 23 C 6.758193 10.190950 11.223471 6.760754 7.982694 24 C 6.291554 9.292039 9.926821 5.609864 7.129700 25 C 4.977350 7.977257 8.988707 4.476082 6.116140 26 C 5.273586 2.369995 3.620765 2.360584 3.012920 27 C 6.427570 3.618454 2.346091 2.654439 3.657276 28 C 7.590283 4.070320 1.346332 4.037275 4.668798 29 C 7.835927 3.614001 2.350057 4.948441 5.139511 30 C 6.923991 2.343793 3.605867 4.797163 4.700751 31 C 5.610629 1.356952 4.059869 3.683418 3.672585 32 H 8.042953 6.912010 6.817535 4.792463 3.126637 33 H 6.810421 3.413737 5.071588 4.312596 2.133333 34 H 4.118741 4.772470 5.744967 0.977292 3.239732 35 H 2.847544 2.278039 6.220738 3.355054 4.117341 36 H 2.453638 7.246015 10.610099 6.049411 6.881890 37 H 4.423389 8.706384 11.363857 6.572721 7.289944 38 H 6.768910 10.780679 12.683224 7.976340 8.785500 39 H 7.115218 9.734281 9.769423 5.797221 7.455098 40 H 4.919304 7.364950 7.984200 3.631949 5.624751 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867530 4.502978 2.590885 5.991413 6.106853 43 H 7.360224 2.554600 4.506157 5.763608 5.426954 44 H 4.183782 2.295737 6.144395 3.359279 2.073743 45 H 3.538302 3.824627 6.766954 2.722052 2.044135 46 H 4.193666 4.642433 5.468627 2.623058 5.181061 47 H 3.433589 4.388200 6.569999 3.939739 5.961106 48 H 4.592883 3.472060 4.882124 3.366867 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445805 6.432624 0.000000 9 N 9.149300 11.237354 7.628234 0.000000 10 C 1.317533 1.358382 5.739117 9.921203 0.000000 11 C 2.200627 1.319500 5.665813 11.311936 2.087752 12 C 2.439872 3.603095 3.364714 10.017406 3.477220 13 C 3.301295 4.419163 2.967138 9.999879 4.296952 14 C 4.615490 5.900663 2.476432 10.045379 5.733950 15 C 5.743531 6.938412 3.180571 10.374786 6.788719 16 C 4.729655 6.442600 1.300667 8.885578 5.999333 17 C 6.068905 8.068102 2.302819 7.749407 7.381042 18 C 5.264268 7.382542 1.381664 6.857067 6.567447 19 C 8.224952 10.370711 6.488141 1.157405 9.082157 20 C 5.637740 7.871353 2.467401 5.383580 6.859040 21 C 6.541315 8.786192 3.729548 4.825828 7.717231 22 C 7.255412 9.500458 4.874463 3.505107 8.323728 23 C 7.174417 9.384653 5.086545 2.591374 8.151789 24 C 6.358424 8.531398 4.254271 3.505655 7.340112 25 C 5.537614 7.736059 2.876126 4.827037 6.652852 26 C 4.022990 4.375547 4.426776 11.337375 4.657852 27 C 4.395438 4.489938 5.188277 11.514704 4.783501 28 C 5.476111 5.062861 6.534211 12.830036 5.627232 29 C 6.166152 5.513878 7.205032 13.913369 6.297127 30 C 5.907441 5.417135 6.681962 13.776649 6.201904 31 C 4.903021 4.865861 5.356562 12.553372 5.429949 32 H 2.098294 2.150995 6.361583 9.625219 1.081061 33 H 3.229553 2.145934 6.159748 12.257718 3.146797 34 H 3.250240 5.039409 1.919909 8.150983 4.393042 35 H 5.092202 6.131668 3.316637 10.936948 6.147865 36 H 6.943803 8.962644 3.345274 7.701459 8.240405 37 H 6.911991 9.107141 4.065516 5.629614 8.110964 38 H 8.082999 10.306140 5.830620 3.487293 9.118389 39 H 6.613919 8.678389 4.894426 3.488332 7.476796 40 H 5.132035 7.228517 2.532330 5.639995 6.226119 41 H 4.190988 4.563763 4.939642 10.716490 4.592851 42 H 7.111502 6.237765 8.277653 14.915636 7.120092 43 H 6.700887 6.082259 7.437736 14.683275 6.966964 44 H 3.266067 3.955196 4.073741 10.944540 4.121088 45 H 2.527303 4.182735 2.756278 9.189065 3.751297 46 H 5.641318 6.969602 3.005523 9.657285 6.671874 47 H 6.641894 7.926188 3.474326 10.554216 7.748353 48 H 6.090513 6.952429 4.187085 11.338858 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897828 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976851 2.526392 1.506938 2.481673 17 C 7.239214 4.809179 4.825260 3.916772 4.665019 18 C 6.686488 4.391021 4.274988 3.672851 4.350969 19 C 10.358531 8.947702 8.922366 8.919751 9.277932 20 C 7.391781 5.362236 5.284864 4.937152 5.489367 21 C 8.368556 6.395451 6.521918 6.142963 6.775337 22 C 9.240989 7.469331 7.586043 7.340181 7.892896 23 C 9.242402 7.658024 7.620103 7.538593 7.942908 24 C 8.367811 6.821689 6.596165 6.599912 6.886168 25 C 7.400123 5.630737 5.345072 5.240328 5.575305 26 C 3.313177 2.515603 1.525463 2.537329 2.997996 27 C 3.738926 3.583959 2.536365 3.621036 3.662656 28 C 4.396494 4.719065 3.806066 4.763654 4.651902 29 C 4.696329 5.076561 4.348409 5.118541 5.091855 30 C 4.359016 4.386289 3.844260 4.417084 4.634199 31 C 3.668919 3.103775 2.557281 3.122680 3.614924 32 H 3.131461 4.464035 5.221943 6.637961 7.639066 33 H 1.080374 2.860613 3.598098 4.874940 5.922513 34 H 4.402024 2.664054 1.930563 2.481863 3.077039 35 H 4.909902 2.738130 2.163833 1.091722 2.153310 36 H 8.162107 5.770318 5.884794 4.952559 5.661537 37 H 8.609042 6.547664 6.810585 6.305275 7.047595 38 H 10.072806 8.327279 8.545049 8.269003 8.869977 39 H 8.617840 7.278227 6.938122 7.076294 7.229256 40 H 6.859998 5.149720 4.633945 4.619292 4.804847 41 H 4.034859 3.830483 2.733434 3.865116 3.816598 42 H 5.526360 6.123514 5.431217 6.168414 6.054662 43 H 4.999478 5.062631 4.689744 5.088637 5.344962 44 H 2.720245 1.089659 2.184908 2.813066 4.225126 45 H 3.297625 1.089279 2.176735 2.737727 4.183441 46 H 6.079813 4.222638 2.784075 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884024 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761903 10.288424 6.767350 27 C 4.877298 7.243259 6.561711 10.530335 7.377813 28 C 6.126836 8.530622 7.910376 11.865964 8.755131 29 C 6.576015 8.989334 8.553931 12.910055 9.549224 30 C 5.870150 8.219090 7.962902 12.722844 9.093086 31 C 4.531459 6.861647 6.611897 11.479227 7.764551 32 H 6.785730 7.984642 7.082800 8.880452 7.163858 33 H 5.739847 7.647283 7.230531 11.274162 8.085522 34 H 2.440576 4.189889 3.175289 7.094586 3.780699 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899746 7.145538 6.290542 9.775031 6.920303 42 H 7.639172 10.054603 9.629457 13.928014 10.619022 43 H 6.510929 8.775447 8.659521 13.611427 9.864672 44 H 3.387546 5.160631 5.010408 9.858813 6.122901 45 H 2.569593 3.956132 3.547214 8.105848 4.479178 46 H 2.769332 4.791466 4.198191 8.597382 5.102179 47 H 2.685132 4.464753 4.392198 9.447978 5.588148 48 H 3.436935 5.698756 5.407205 10.257767 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070828 9.025837 7.925231 6.718587 27 C 8.702354 9.609272 9.365984 8.151936 7.069597 28 C 10.082457 10.990685 10.724894 9.489893 8.430610 29 C 10.839063 11.846245 11.706690 10.527068 9.387257 30 C 10.316602 11.422690 11.445186 10.360505 9.133010 31 C 8.963086 10.091949 10.173924 9.140501 7.882362 32 H 7.932056 8.370590 8.093693 7.335708 6.839958 33 H 9.088243 10.046397 10.107018 9.216781 8.168279 34 H 5.105097 5.995793 5.839290 4.726793 3.539107 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246299 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263758 9.056430 8.681532 7.414574 6.433133 42 H 11.915776 12.912219 12.744280 11.544230 10.425871 43 H 11.040887 12.199057 12.305124 11.267118 10.007134 44 H 7.076792 8.229004 8.539957 7.771964 6.543472 45 H 5.409912 6.503089 6.797958 6.086251 4.904931 46 H 6.455296 7.445002 7.325329 6.172296 4.940634 47 H 6.782596 7.941481 8.097270 7.135697 5.821643 48 H 7.837343 8.942422 8.944947 7.838019 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626299 5.613453 6.430364 7.190222 7.201206 33 H 3.165554 3.688756 4.093413 4.082931 3.606014 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037392 4.989141 5.046241 4.094206 36 H 7.308991 8.318913 9.601050 10.029750 9.215686 37 H 8.331532 9.142539 10.508409 11.151098 10.504480 38 H 10.046118 10.630313 12.013476 12.839004 12.368965 39 H 8.149196 8.191947 9.477370 10.607116 10.581933 40 H 5.904997 6.139364 7.478320 8.484655 8.322849 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987989 4.920367 4.975487 4.040187 45 H 3.461002 4.488551 5.708031 6.129184 5.423440 46 H 3.319643 3.649070 4.727851 5.433584 5.217393 47 H 4.007877 4.724286 5.633890 5.957079 5.405071 48 H 2.671971 3.194763 3.927383 4.236570 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466813 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023637 4.981193 0.000000 35 H 2.827906 7.126652 4.780185 3.483850 0.000000 36 H 7.860911 8.795551 8.574440 5.230537 5.211480 37 H 9.129055 8.393163 9.261668 5.632880 6.806447 38 H 11.022798 9.123280 10.880926 7.017997 8.931543 39 H 9.437738 7.382242 9.493462 5.012834 8.081815 40 H 7.130770 6.479381 7.590684 2.756819 5.632945 41 H 3.363415 5.279267 4.251939 3.182749 4.521278 42 H 3.383811 7.968583 4.847278 6.933353 6.052417 43 H 2.132497 7.986992 4.103278 6.554115 4.562707 44 H 2.800023 5.158784 2.677945 3.644743 2.561290 45 H 4.098952 4.602363 3.784037 2.559298 3.028784 46 H 4.242231 7.415056 6.259015 2.653788 3.060115 47 H 4.428846 8.596131 6.840320 3.881965 2.514162 48 H 3.069512 7.887970 5.750346 3.754777 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950952 2.470217 0.000000 41 H 8.221487 8.815215 10.099832 7.351957 5.456938 42 H 11.091019 12.233353 13.910167 11.583270 9.503013 43 H 9.723182 11.144950 13.113460 11.541378 9.239351 44 H 6.056288 7.087347 9.032841 8.286844 6.107809 45 H 4.864597 5.513131 7.318920 6.656124 4.598747 46 H 5.799021 6.885486 8.468973 6.399562 4.061869 47 H 5.351720 6.963017 8.869600 7.555386 5.164404 48 H 6.691920 8.110870 9.929646 8.105669 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974594 4.513885 0.000000 45 H 4.571382 7.186944 6.069502 1.770132 0.000000 46 H 3.490852 6.387304 6.050756 4.763297 4.411549 47 H 4.893553 6.870191 5.983268 4.909129 4.829106 48 H 3.557949 5.131633 4.544974 4.417826 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513300869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000008 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2733. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000033 0.000000746 0.000000259 2 9 0.000000349 0.000001098 0.000000659 3 9 -0.000000379 0.000000417 -0.000000063 4 8 -0.000000171 -0.000000009 -0.000000077 5 7 0.000000723 -0.000000057 0.000000438 6 7 0.000000676 -0.000000588 0.000000126 7 7 0.000000991 -0.000000379 0.000000495 8 7 -0.000000203 -0.000000039 -0.000000055 9 7 -0.000000545 -0.000002084 -0.000001193 10 6 0.000000943 -0.000000875 0.000000365 11 6 0.000000922 -0.000000279 0.000000415 12 6 0.000000518 0.000000204 0.000000403 13 6 0.000000107 0.000000363 0.000000144 14 6 -0.000000193 0.000000612 0.000000148 15 6 -0.000000583 0.000000844 -0.000000063 16 6 -0.000000185 0.000000468 0.000000095 17 6 -0.000000062 0.000000286 0.000000065 18 6 -0.000000121 -0.000000065 -0.000000219 19 6 -0.000000204 -0.000001883 -0.000000764 20 6 -0.000000228 -0.000000513 -0.000000314 21 6 -0.000000104 -0.000000646 -0.000000401 22 6 -0.000000239 -0.000001044 -0.000000494 23 6 -0.000000429 -0.000001308 -0.000000792 24 6 -0.000000493 -0.000001175 -0.000000900 25 6 -0.000000476 -0.000000751 -0.000000576 26 6 -0.000000015 0.000000557 0.000000221 27 6 -0.000000177 0.000000398 0.000000043 28 6 -0.000000149 0.000000562 0.000000113 29 6 -0.000000054 0.000000962 0.000000349 30 6 0.000000144 0.000001129 0.000000533 31 6 0.000000186 0.000000914 0.000000506 32 1 0.000001010 -0.000001117 0.000000193 33 1 0.000000938 0.000000196 0.000000666 34 1 -0.000000169 -0.000000138 -0.000000164 35 1 -0.000000028 0.000000943 0.000000347 36 1 -0.000000038 0.000000256 0.000000075 37 1 0.000000083 -0.000000487 -0.000000158 38 1 -0.000000033 -0.000001223 -0.000000494 39 1 -0.000000638 -0.000001388 -0.000000934 40 1 -0.000000547 -0.000000633 -0.000000566 41 1 -0.000000287 0.000000097 -0.000000150 42 1 -0.000000055 0.000001103 0.000000394 43 1 0.000000272 0.000001421 0.000000731 44 1 0.000000639 0.000000458 0.000000593 45 1 0.000000522 0.000000034 0.000000338 46 1 -0.000000775 0.000000552 -0.000000271 47 1 -0.000000770 0.000001042 -0.000000069 48 1 -0.000000641 0.000001019 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000049 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= -3.64D-11 DEPred=-1.09D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00295 0.00337 0.00425 0.00668 Eigenvalues --- 0.00856 0.01024 0.01454 0.01570 0.01648 Eigenvalues --- 0.01823 0.01915 0.02052 0.02123 0.02126 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02264 0.02271 Eigenvalues --- 0.02290 0.02297 0.02306 0.02359 0.02467 Eigenvalues --- 0.02498 0.02553 0.02627 0.03204 0.04399 Eigenvalues --- 0.04686 0.04946 0.05201 0.05451 0.05536 Eigenvalues --- 0.05620 0.06005 0.06743 0.06908 0.07108 Eigenvalues --- 0.07450 0.08444 0.08561 0.09531 0.12629 Eigenvalues --- 0.15248 0.15739 0.15854 0.15979 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16017 Eigenvalues --- 0.16022 0.16088 0.16291 0.17303 0.17499 Eigenvalues --- 0.18811 0.19440 0.21315 0.22024 0.22229 Eigenvalues --- 0.22929 0.23209 0.23303 0.23446 0.23748 Eigenvalues --- 0.24120 0.24555 0.24828 0.24988 0.25003 Eigenvalues --- 0.25207 0.25662 0.25828 0.26130 0.27240 Eigenvalues --- 0.27953 0.29531 0.29939 0.30246 0.31289 Eigenvalues --- 0.32232 0.33127 0.34021 0.34553 0.34672 Eigenvalues --- 0.34715 0.34848 0.34965 0.35110 0.35505 Eigenvalues --- 0.35537 0.35571 0.35598 0.35631 0.35657 Eigenvalues --- 0.35812 0.35956 0.36039 0.36290 0.36495 Eigenvalues --- 0.38619 0.40534 0.40909 0.42596 0.42763 Eigenvalues --- 0.43346 0.43715 0.46100 0.46280 0.46930 Eigenvalues --- 0.47158 0.47292 0.47524 0.47728 0.47944 Eigenvalues --- 0.48558 0.48796 0.50311 0.51408 0.52378 Eigenvalues --- 0.52949 0.53327 0.54014 0.56580 0.60036 Eigenvalues --- 0.65524 0.67153 1.30327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.52508144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22633072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.720229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926477 6.673692 2 9 0 -1.989194 10.819235 2.821677 3 9 0 2.367832 9.375971 -0.054673 4 8 0 1.084466 8.418392 4.470092 5 7 0 1.125811 11.197574 5.089220 6 7 0 2.143337 10.918566 5.935417 7 7 0 2.701981 12.623256 4.566716 8 7 0 -0.492365 7.381507 6.489987 9 7 0 3.769330 4.254625 11.990033 10 6 0 3.060282 11.796755 5.583436 11 6 0 1.480067 12.213196 4.284125 12 6 0 -0.101824 10.427961 5.115947 13 6 0 -0.055071 9.191358 4.179761 14 6 0 -1.351201 8.339289 4.373915 15 6 0 -1.368990 7.117962 3.444004 16 6 0 -1.478374 7.879595 5.803380 17 6 0 -2.193851 7.228695 8.034192 18 6 0 -0.874545 7.012724 7.765500 19 6 0 2.985396 4.722433 11.278564 20 6 0 0.121007 6.429780 8.682259 21 6 0 -0.114454 6.371345 10.060180 22 6 0 0.818231 5.810019 10.914141 23 6 0 2.013882 5.301785 10.397212 24 6 0 2.264383 5.361774 9.023727 25 6 0 1.322445 5.922278 8.177950 26 6 0 0.069890 9.649341 2.730046 27 6 0 1.179065 9.294867 1.966316 28 6 0 1.283555 9.734264 0.658473 29 6 0 0.320787 10.524748 0.057934 30 6 0 -0.791020 10.885625 0.808386 31 6 0 -0.892834 10.445716 2.114713 32 1 0 4.018869 11.848159 6.080588 33 1 0 0.824925 12.618506 3.526682 34 1 0 0.912623 7.973326 5.323020 35 1 0 -2.207689 8.974822 4.140710 36 1 0 -2.744114 7.002917 8.934808 37 1 0 -1.027524 6.782145 10.475306 38 1 0 0.628908 5.770827 11.980394 39 1 0 3.191633 4.967545 8.624551 40 1 0 1.511186 5.963422 7.112497 41 1 0 1.954058 8.677407 2.399055 42 1 0 0.441171 10.847242 -0.969016 43 1 0 -1.579470 11.502585 0.394509 44 1 0 -0.929778 11.081034 4.841457 45 1 0 -0.239961 10.104699 6.146942 46 1 0 -0.486889 6.499181 3.616918 47 1 0 -2.259996 6.514161 3.627465 48 1 0 -1.377271 7.427915 2.397754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917716 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647794 4.234231 4.799739 0.000000 5 N 5.482010 3.871454 5.596472 2.847610 0.000000 6 N 5.977158 5.175235 6.189602 3.085329 1.352499 7 N 7.665638 5.320411 5.658070 4.506281 2.188582 8 N 2.551362 5.245472 7.415605 2.764327 4.375273 9 N 9.342020 12.661496 13.163105 9.005274 10.139721 10 C 7.254609 5.837814 6.174784 4.068996 2.084573 11 C 6.630304 4.014680 5.259576 3.819898 1.343564 12 C 4.117858 2.996488 5.825908 2.421318 1.449174 13 C 4.045183 2.869705 4.882108 1.407236 2.499300 14 C 2.847117 2.994430 5.875229 2.438848 3.849291 15 C 3.697797 3.804125 5.594925 2.960307 5.057074 16 C 1.734565 4.218172 7.165838 2.938725 4.277942 17 C 1.718387 6.332786 9.531500 4.986537 5.953572 18 C 2.540037 6.338246 8.789372 4.083300 5.355079 19 C 8.187406 11.551471 12.266991 7.976775 9.148414 20 C 3.984808 7.620150 9.490114 4.756593 6.054041 21 C 4.699682 8.700247 10.839732 6.072635 7.038550 22 C 6.072288 9.922796 11.637533 6.957030 7.940407 23 C 6.758192 10.190958 11.223466 6.760755 7.982718 24 C 6.291553 9.292052 9.926824 5.609876 7.129744 25 C 4.977348 7.977268 8.988711 4.476096 6.116181 26 C 5.273579 2.369995 3.620764 2.360585 3.012922 27 C 6.427567 3.618454 2.346091 2.654440 3.657275 28 C 7.590281 4.070320 1.346331 4.037276 4.668799 29 C 7.835923 3.614001 2.350056 4.948442 5.139513 30 C 6.923983 2.343794 3.605867 4.797164 4.700755 31 C 5.610618 1.356952 4.059869 3.683418 3.672589 32 H 8.042914 6.912020 6.817556 4.792466 3.126637 33 H 6.810400 3.413748 5.071558 4.312580 2.133332 34 H 4.118734 4.772469 5.744966 0.977292 3.239735 35 H 2.847544 2.278036 6.220736 3.355054 4.117344 36 H 2.453639 7.246003 10.610097 6.049403 6.881861 37 H 4.423390 8.706374 11.363840 6.572701 7.289910 38 H 6.768912 10.780676 12.683208 7.976325 8.785486 39 H 7.115217 9.734300 9.769432 5.797243 7.455162 40 H 4.919300 7.364966 7.984214 3.631979 5.624812 41 H 6.569798 4.507247 2.584567 2.261078 3.778124 42 H 8.867526 4.502978 2.590885 5.991413 6.106856 43 H 7.360214 2.554600 4.506157 5.763608 5.426960 44 H 4.183754 2.295738 6.144393 3.359278 2.073744 45 H 3.538267 3.824626 6.766953 2.722051 2.044134 46 H 4.193686 4.642434 5.468632 2.623057 5.181058 47 H 3.433621 4.388199 6.570000 3.939738 5.961105 48 H 4.592902 3.472062 4.882123 3.366864 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445814 6.432631 0.000000 9 N 9.149336 11.237386 7.628233 0.000000 10 C 1.317533 1.358382 5.739125 9.921238 0.000000 11 C 2.200627 1.319500 5.665821 11.311967 2.087752 12 C 2.439871 3.603095 3.364728 10.017433 3.477220 13 C 3.301299 4.419162 2.967142 9.999886 4.296955 14 C 4.615490 5.900663 2.476430 10.045376 5.733951 15 C 5.743533 6.938410 3.180557 10.374760 6.788720 16 C 4.729648 6.442594 1.300667 8.885577 5.999326 17 C 6.068873 8.068076 2.302819 7.749407 7.381009 18 C 5.264259 7.382535 1.381664 6.857067 6.567436 19 C 8.224983 10.370739 6.488140 1.157405 9.082187 20 C 5.637744 7.871357 2.467401 5.383580 6.859042 21 C 6.541293 8.786173 3.729547 4.825828 7.717205 22 C 7.255402 9.500448 4.874462 3.505107 8.323715 23 C 7.174442 9.384674 5.086544 2.591374 8.151812 24 C 6.358479 8.531445 4.254271 3.505655 7.340166 25 C 5.537663 7.736100 2.876126 4.827037 6.652899 26 C 4.022998 4.375549 4.426777 11.337380 4.657861 27 C 4.395450 4.489936 5.188278 11.514704 4.783511 28 C 5.476124 5.062862 6.534211 12.830034 5.627246 29 C 6.166164 5.513886 7.205032 13.913370 6.297143 30 C 5.907452 5.417145 6.681963 13.776654 6.201918 31 C 4.903030 4.865870 5.356564 12.553379 5.429961 32 H 2.098294 2.150995 6.361590 9.625257 1.081061 33 H 3.229553 2.145934 6.159756 12.257746 3.146797 34 H 3.250250 5.039409 1.919910 8.150986 4.393047 35 H 5.092204 6.131673 3.316639 10.936951 6.147868 36 H 6.943762 8.962610 3.345273 7.701459 8.240364 37 H 6.911942 9.107097 4.065513 5.629615 8.110910 38 H 8.082974 10.306116 5.830618 3.487293 9.118358 39 H 6.614001 8.678461 4.894427 3.488332 7.476881 40 H 5.132114 7.228581 2.532331 5.639996 6.226195 41 H 4.190999 4.563755 4.939642 10.716486 4.592858 42 H 7.111515 6.237773 8.277653 14.915636 7.120108 43 H 6.700898 6.082273 7.437737 14.683282 6.966979 44 H 3.266065 3.955199 4.073755 10.944570 4.121088 45 H 2.527297 4.182734 2.756295 9.189096 3.751292 46 H 5.641319 6.969598 3.005504 9.657250 6.671874 47 H 6.641895 7.926187 3.474311 10.554185 7.748353 48 H 6.090516 6.952428 4.187073 11.338830 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391024 1.551714 0.000000 14 C 4.799093 2.544426 1.563224 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462655 2.976848 2.526391 1.506938 2.481674 17 C 7.239194 4.809162 4.825253 3.916773 4.665028 18 C 6.686485 4.391022 4.274986 3.672850 4.350963 19 C 10.358558 8.947727 8.922373 8.919748 9.277907 20 C 7.391788 5.362246 5.284866 4.937150 5.489354 21 C 8.368544 6.395446 6.521911 6.142960 6.775329 22 C 9.240986 7.469334 7.586039 7.340178 7.892883 23 C 9.242424 7.658045 7.620108 7.538589 7.942886 24 C 8.367853 6.821725 6.596180 6.599909 6.886139 25 C 7.400160 5.630771 5.345087 5.240325 5.575278 26 C 3.313173 2.515603 1.525463 2.537329 2.997997 27 C 3.738915 3.583958 2.536365 3.621037 3.662657 28 C 4.396485 4.719065 3.806066 4.763654 4.651904 29 C 4.696326 5.076560 4.348408 5.118541 5.091856 30 C 4.359019 4.386289 3.844260 4.417083 4.634200 31 C 3.668923 3.103775 2.557281 3.122679 3.614925 32 H 3.131461 4.464035 5.221947 6.637963 7.639068 33 H 1.080374 2.860614 3.598089 4.874938 5.922506 34 H 4.402021 2.664060 1.930564 2.481860 3.077029 35 H 4.909906 2.738133 2.163833 1.091722 2.153309 36 H 8.162081 5.770296 5.884785 4.952559 5.661549 37 H 8.609010 6.547643 6.810570 6.305271 7.047594 38 H 10.072792 8.327274 8.545041 8.268999 8.869967 39 H 8.617900 7.278276 6.938144 7.076292 7.229221 40 H 6.860054 5.149770 4.633970 4.619290 4.804812 41 H 4.034843 3.830482 2.733433 3.865117 3.816599 42 H 5.526357 6.123513 5.431216 6.168414 6.054664 43 H 4.999485 5.062631 4.689744 5.088636 5.344964 44 H 2.720250 1.089659 2.184909 2.813069 4.225130 45 H 3.297627 1.089279 2.176735 2.737727 4.183440 46 H 6.079806 4.222638 2.784075 2.169349 1.091280 47 H 6.848231 4.710745 3.511995 2.171218 1.091845 48 H 5.884020 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753895 2.487157 3.717370 1.398334 26 C 3.869690 6.254439 5.761901 10.288428 6.767350 27 C 4.877298 7.243255 6.561709 10.530334 7.377811 28 C 6.126836 8.530619 7.910374 11.865962 8.755129 29 C 6.576014 8.989330 8.553929 12.910055 9.549223 30 C 5.870148 8.219084 7.962900 12.722849 9.093087 31 C 4.531456 6.861640 6.611895 11.479233 7.764552 32 H 6.785723 7.984605 7.082787 8.880484 7.163858 33 H 5.739845 7.647269 7.230530 11.274187 8.085531 34 H 2.440573 4.189882 3.175285 7.094589 3.780698 35 H 2.120352 4.267125 4.331997 9.797954 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820224 2.742037 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022156 2.686850 4.590148 2.148078 41 H 4.899747 7.145536 6.290540 9.775027 6.920300 42 H 7.639170 10.054600 9.629455 13.928014 10.619020 43 H 6.510926 8.775440 8.659519 13.611433 9.864673 44 H 3.387546 5.160616 5.010412 9.858841 6.122914 45 H 2.569589 3.956109 3.547215 8.105878 4.479192 46 H 2.769332 4.791473 4.198182 8.597349 5.102160 47 H 2.685135 4.464770 4.392194 9.447949 5.588133 48 H 3.436935 5.698764 5.407199 10.257742 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031818 9.070823 9.025840 7.925241 6.718598 27 C 8.702344 9.609263 9.365983 8.151943 7.069605 28 C 10.082447 10.990676 10.724892 9.489898 8.430616 29 C 10.839055 11.846238 11.706690 10.527075 9.387263 30 C 10.316596 11.422686 11.445189 10.360514 9.133019 31 C 8.963081 10.091946 10.173929 9.140512 7.882373 32 H 7.932024 8.370571 8.093716 7.335767 6.840008 33 H 9.088237 10.046398 10.107038 9.216817 8.168310 34 H 5.105087 5.995785 5.839292 4.726805 3.539121 35 H 6.797047 8.065454 8.393848 7.543036 6.170833 36 H 2.929242 4.246302 5.260324 5.271272 4.275221 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263746 9.056418 8.681528 7.414580 6.433141 42 H 11.915768 12.912212 12.744280 11.544235 10.425877 43 H 11.040882 12.199055 12.305128 11.267128 10.007142 44 H 7.076792 8.229012 8.539981 7.772000 6.543505 45 H 5.409909 6.503095 6.797985 6.086294 4.904972 46 H 6.455282 7.444982 7.325299 6.172258 4.940599 47 H 6.782592 7.941470 8.097244 7.135660 5.821608 48 H 7.837334 8.942408 8.944924 7.837990 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626311 5.613468 6.430384 7.190243 7.201224 33 H 3.165540 3.688731 4.093387 4.082914 3.606007 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762664 4.037390 4.989139 5.046238 4.094203 36 H 7.308984 8.318909 9.601047 10.029746 9.215678 37 H 8.331517 9.142522 10.508392 11.151083 10.504467 38 H 10.046109 10.630300 12.013463 12.838993 12.368958 39 H 8.149214 8.191961 9.477382 10.607129 10.581949 40 H 5.905016 6.139382 7.478335 8.484669 8.322864 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987988 4.920365 4.975485 4.040186 45 H 3.461002 4.488551 5.708031 6.129183 5.423439 46 H 3.319646 3.649075 4.727857 5.433589 5.217398 47 H 4.007877 4.724286 5.633891 5.957080 5.405071 48 H 2.671970 3.194762 3.927383 4.236571 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466827 0.000000 33 H 3.108917 4.161389 0.000000 34 H 4.434594 5.023645 4.981186 0.000000 35 H 2.827903 7.126656 4.780189 3.483848 0.000000 36 H 7.860903 8.795504 8.574422 5.230529 5.211481 37 H 9.129042 8.393100 9.261644 5.632862 6.806448 38 H 11.022792 9.123240 10.880918 7.017985 8.931546 39 H 9.437755 7.382338 9.493512 5.012854 8.081817 40 H 7.130787 6.479464 7.590730 2.756850 5.632946 41 H 3.363415 5.279281 4.251910 3.182748 4.521277 42 H 3.383811 7.968606 4.847261 6.933353 6.052414 43 H 2.132497 7.987010 4.103279 6.554115 4.562704 44 H 2.800022 5.158782 2.677953 3.644749 2.561296 45 H 4.098951 4.602357 3.784041 2.559306 3.028786 46 H 4.242234 7.415058 6.259004 2.653775 3.060115 47 H 4.428846 8.596133 6.840316 3.881956 2.514161 48 H 3.069514 7.887975 5.750337 3.754766 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708600 2.455976 0.000000 39 H 6.282682 4.951701 4.298197 0.000000 40 H 4.744360 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815196 10.099816 7.351971 5.456958 42 H 11.091014 12.233339 13.910156 11.583281 9.503025 43 H 9.723174 11.144939 13.113455 11.541393 9.239364 44 H 6.056268 7.087331 9.032841 8.286892 6.107854 45 H 4.864569 5.513108 7.318917 6.656180 4.598803 46 H 5.799032 6.885481 8.468957 6.399517 4.061824 47 H 5.351742 6.963026 8.869595 7.555339 5.164356 48 H 6.691932 8.110868 9.929636 8.105634 5.719853 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974592 4.513884 0.000000 45 H 4.571381 7.186944 6.069502 1.770132 0.000000 46 H 3.490856 6.387309 6.050760 4.763299 4.411547 47 H 4.893554 6.870192 5.983268 4.909133 4.829106 48 H 3.557946 5.131634 4.544977 4.417829 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724514 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513722123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000016 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1639 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2193. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2808 2689. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 0.000000708 0.000000308 2 9 0.000000409 0.000001138 0.000000619 3 9 -0.000000224 0.000000352 -0.000000168 4 8 -0.000000019 -0.000000141 -0.000000130 5 7 0.000000785 -0.000000067 0.000000237 6 7 0.000000698 -0.000000470 0.000000483 7 7 0.000001142 -0.000000454 0.000000406 8 7 -0.000000360 0.000000273 -0.000000202 9 7 -0.000000472 -0.000002086 -0.000001130 10 6 0.000000936 -0.000000924 0.000000134 11 6 0.000000675 -0.000000198 0.000000679 12 6 0.000000539 0.000000059 0.000000308 13 6 -0.000000204 0.000000371 0.000000124 14 6 -0.000000121 0.000000788 0.000000141 15 6 -0.000000702 0.000000839 -0.000000037 16 6 0.000000280 0.000000240 0.000000119 17 6 -0.000000088 0.000000185 -0.000000023 18 6 -0.000000171 -0.000000081 0.000000008 19 6 -0.000000452 -0.000001776 -0.000000985 20 6 -0.000000253 -0.000000494 -0.000000403 21 6 -0.000000098 -0.000000712 -0.000000319 22 6 -0.000000160 -0.000001109 -0.000000547 23 6 -0.000000349 -0.000001328 -0.000000754 24 6 -0.000000489 -0.000001144 -0.000000749 25 6 -0.000000416 -0.000000738 -0.000000550 26 6 0.000000045 0.000000565 0.000000243 27 6 -0.000000104 0.000000351 0.000000031 28 6 -0.000000422 0.000000645 0.000000272 29 6 0.000000033 0.000000957 0.000000287 30 6 0.000000170 0.000001129 0.000000552 31 6 0.000000104 0.000000943 0.000000487 32 1 0.000001010 -0.000001136 0.000000179 33 1 0.000000959 0.000000243 0.000000692 34 1 -0.000000171 -0.000000157 -0.000000142 35 1 -0.000000007 0.000000960 0.000000391 36 1 -0.000000058 0.000000244 0.000000073 37 1 0.000000059 -0.000000535 -0.000000137 38 1 -0.000000073 -0.000001240 -0.000000516 39 1 -0.000000633 -0.000001331 -0.000000948 40 1 -0.000000501 -0.000000615 -0.000000580 41 1 -0.000000306 0.000000085 -0.000000173 42 1 -0.000000073 0.000001105 0.000000410 43 1 0.000000270 0.000001435 0.000000741 44 1 0.000000644 0.000000475 0.000000560 45 1 0.000000486 0.000000058 0.000000354 46 1 -0.000000738 0.000000546 -0.000000254 47 1 -0.000000749 0.000001045 -0.000000072 48 1 -0.000000645 0.000000998 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000622 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 0.000000057 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= 4.77D-11 DEPred=-1.72D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00248 0.00303 0.00418 0.00690 Eigenvalues --- 0.00857 0.01023 0.01474 0.01555 0.01652 Eigenvalues --- 0.01823 0.01914 0.02047 0.02124 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02272 Eigenvalues --- 0.02293 0.02297 0.02304 0.02363 0.02478 Eigenvalues --- 0.02498 0.02552 0.02633 0.03211 0.04398 Eigenvalues --- 0.04696 0.04974 0.05201 0.05458 0.05539 Eigenvalues --- 0.05619 0.06002 0.06743 0.06932 0.07320 Eigenvalues --- 0.07381 0.08456 0.08552 0.09538 0.12636 Eigenvalues --- 0.15295 0.15780 0.15854 0.15979 0.15999 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16022 0.16086 0.16290 0.17319 0.17555 Eigenvalues --- 0.18817 0.19439 0.21305 0.22026 0.22270 Eigenvalues --- 0.22832 0.23123 0.23341 0.23436 0.23738 Eigenvalues --- 0.24125 0.24549 0.24831 0.24988 0.25002 Eigenvalues --- 0.25200 0.25661 0.25832 0.26131 0.27387 Eigenvalues --- 0.28020 0.29521 0.30003 0.30272 0.31381 Eigenvalues --- 0.32296 0.33127 0.34062 0.34559 0.34678 Eigenvalues --- 0.34720 0.34860 0.34970 0.35121 0.35506 Eigenvalues --- 0.35539 0.35571 0.35598 0.35636 0.35657 Eigenvalues --- 0.35813 0.35954 0.36042 0.36308 0.36498 Eigenvalues --- 0.38709 0.40579 0.40856 0.42605 0.42768 Eigenvalues --- 0.43383 0.43786 0.46105 0.46324 0.46919 Eigenvalues --- 0.47167 0.47295 0.47525 0.47736 0.47952 Eigenvalues --- 0.48572 0.48841 0.50344 0.51447 0.52381 Eigenvalues --- 0.52973 0.53302 0.54014 0.56666 0.60073 Eigenvalues --- 0.65815 0.67179 1.30372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.05769363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34808439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.228521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926407 6.673667 2 9 0 -1.989183 10.819263 2.821693 3 9 0 2.367810 9.375956 -0.054688 4 8 0 1.084456 8.418369 4.470078 5 7 0 1.125837 11.197549 5.089225 6 7 0 2.143368 10.918520 5.935408 7 7 0 2.702020 12.623215 4.566718 8 7 0 -0.492367 7.381521 6.489991 9 7 0 3.769351 4.254708 11.990060 10 6 0 3.060321 11.796700 5.583426 11 6 0 1.480097 12.213176 4.284138 12 6 0 -0.101807 10.427951 5.115952 13 6 0 -0.055074 9.191352 4.179759 14 6 0 -1.351212 8.339299 4.373916 15 6 0 -1.369029 7.117982 3.443991 16 6 0 -1.478381 7.879587 5.803376 17 6 0 -2.193871 7.228629 8.034168 18 6 0 -0.874554 7.012706 7.765493 19 6 0 2.985411 4.722498 11.278585 20 6 0 0.121004 6.429783 8.682259 21 6 0 -0.114483 6.371308 10.060173 22 6 0 0.818209 5.810001 10.914142 23 6 0 2.013892 5.301829 10.397226 24 6 0 2.264418 5.361858 9.023747 25 6 0 1.322473 5.922341 8.177964 26 6 0 0.069885 9.649341 2.730046 27 6 0 1.179052 9.294856 1.966308 28 6 0 1.283541 9.734259 0.658466 29 6 0 0.320780 10.524760 0.057937 30 6 0 -0.791018 10.885648 0.808396 31 6 0 -0.892831 10.445732 2.114722 32 1 0 4.018914 11.848086 6.080568 33 1 0 0.824952 12.618503 3.526706 34 1 0 0.912618 7.973316 5.323014 35 1 0 -2.207694 8.974846 4.140727 36 1 0 -2.744140 7.002821 8.934773 37 1 0 -1.027578 6.782060 10.475291 38 1 0 0.628865 5.770778 11.980389 39 1 0 3.191692 4.967678 8.624582 40 1 0 1.511236 5.963515 7.112515 41 1 0 1.954038 8.677384 2.399039 42 1 0 0.441164 10.847258 -0.969012 43 1 0 -1.579462 11.502620 0.394527 44 1 0 -0.929753 11.081035 4.841467 45 1 0 -0.239946 10.104685 6.146945 46 1 0 -0.486932 6.499190 3.616888 47 1 0 -2.260039 6.514189 3.627458 48 1 0 -1.377320 7.427946 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917749 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647806 4.234232 4.799736 0.000000 5 N 5.482065 3.871453 5.596475 2.847613 0.000000 6 N 5.977214 5.175235 6.189598 3.085327 1.352499 7 N 7.665695 5.320408 5.658072 4.506283 2.188582 8 N 2.551362 5.245468 7.415605 2.764321 4.375249 9 N 9.342020 12.661479 13.163109 9.005269 10.139661 10 C 7.254666 5.837811 6.174779 4.068994 2.084573 11 C 6.630358 4.014678 5.259587 3.819904 1.343563 12 C 4.117911 2.996488 5.825909 2.421320 1.449174 13 C 4.045204 2.869707 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697760 3.804119 5.594922 2.960311 5.057075 16 C 1.734566 4.218181 7.165837 2.938725 4.277948 17 C 1.718387 6.332807 9.531502 4.986547 5.953611 18 C 2.540037 6.338252 8.789374 4.083304 5.355080 19 C 8.187406 11.551457 12.266995 7.976770 9.148359 20 C 3.984808 7.620148 9.490116 4.756594 6.054021 21 C 4.699680 8.700253 10.839746 6.072651 7.038560 22 C 6.072287 9.922796 11.637547 6.957042 7.940401 23 C 6.758192 10.190947 11.223470 6.760752 7.982671 24 C 6.291554 9.292032 9.926814 5.609855 7.129665 25 C 4.977350 7.977252 8.988700 4.476072 6.116109 26 C 5.273595 2.369995 3.620765 2.360584 3.012923 27 C 6.427574 3.618454 2.346091 2.654438 3.657278 28 C 7.590287 4.070319 1.346332 4.037274 4.668802 29 C 7.835934 3.614001 2.350057 4.948441 5.139515 30 C 6.924001 2.343793 3.605867 4.797163 4.700756 31 C 5.610640 1.356952 4.059869 3.683418 3.672590 32 H 8.042971 6.912017 6.817546 4.792461 3.126637 33 H 6.810451 3.413746 5.071578 4.312589 2.133333 34 H 4.118745 4.772470 5.744967 0.977292 3.239722 35 H 2.847546 2.278041 6.220741 3.355054 4.117339 36 H 2.453638 7.246029 10.610099 6.049415 6.881911 37 H 4.423388 8.706392 11.363864 6.572730 7.289955 38 H 6.768910 10.780681 12.683230 7.976345 8.785498 39 H 7.115219 9.734271 9.769412 5.797208 7.455052 40 H 4.919305 7.364942 7.984189 3.631932 5.624709 41 H 6.569801 4.507247 2.584567 2.261075 3.778127 42 H 8.867536 4.502978 2.590885 5.991412 6.106858 43 H 7.360235 2.554600 4.506157 5.763608 5.426960 44 H 4.183816 2.295736 6.144391 3.359279 2.073743 45 H 3.538326 3.824625 6.766955 2.722055 2.044135 46 H 4.193651 4.642426 5.468619 2.623059 5.181060 47 H 3.433561 4.388198 6.569999 3.939740 5.961105 48 H 4.592868 3.472051 4.882127 3.366874 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432608 0.000000 9 N 9.149263 11.237309 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921156 0.000000 11 C 2.200627 1.319500 5.665800 11.311902 2.087752 12 C 2.439872 3.603094 3.364707 10.017392 3.477220 13 C 3.301297 4.419162 2.967134 9.999874 4.296953 14 C 4.615488 5.900661 2.476434 10.045382 5.733948 15 C 5.743533 6.938411 3.180582 10.374805 6.788720 16 C 4.729653 6.442599 1.300666 8.885578 5.999331 17 C 6.068915 8.068118 2.302819 7.749407 7.381053 18 C 5.264261 7.382537 1.381665 6.857067 6.567439 19 C 8.224917 10.370670 6.488141 1.157405 9.082113 20 C 5.637721 7.871335 2.467401 5.383580 6.859020 21 C 6.541308 8.786187 3.729549 4.825828 7.717223 22 C 7.255398 9.500443 4.874464 3.505107 8.323711 23 C 7.174385 9.384617 5.086545 2.591374 8.151751 24 C 6.358378 8.531348 4.254271 3.505655 7.340059 25 C 5.537573 7.736017 2.876126 4.827037 6.652806 26 C 4.022996 4.375548 4.426774 11.337371 4.657857 27 C 4.395446 4.489938 5.188275 11.514701 4.783507 28 C 5.476120 5.062864 6.534210 12.830033 5.627241 29 C 6.166161 5.513885 7.205031 13.913366 6.297137 30 C 5.907449 5.417143 6.681962 13.776644 6.201914 31 C 4.903028 4.865868 5.356561 12.553367 5.429957 32 H 2.098294 2.150995 6.361563 9.625163 1.081061 33 H 3.229553 2.145934 6.159738 12.257688 3.146797 34 H 3.250230 5.039395 1.919907 8.150980 4.393029 35 H 5.092198 6.131668 3.316635 10.936946 6.147862 36 H 6.943819 8.962666 3.345274 7.701459 8.240423 37 H 6.911999 9.107152 4.065516 5.629614 8.110972 38 H 8.082992 10.306133 5.830620 3.487293 9.118380 39 H 6.613861 8.678323 4.894426 3.488332 7.476726 40 H 5.131983 7.228462 2.532331 5.639995 6.226060 41 H 4.190995 4.563759 4.939640 10.716487 4.592854 42 H 7.111512 6.237772 8.277653 14.915632 7.120103 43 H 6.700895 6.082269 7.437736 14.683270 6.966974 44 H 3.266067 3.955196 4.073738 10.944528 4.121088 45 H 2.527303 4.182736 2.756269 9.189052 3.751297 46 H 5.641320 6.969597 3.005538 9.657311 6.671873 47 H 6.641894 7.926187 3.474337 10.554236 7.748352 48 H 6.090518 6.952430 4.187096 11.338879 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391027 1.551715 0.000000 14 C 4.799092 2.544425 1.563222 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976855 2.526394 1.506939 2.481672 17 C 7.239232 4.809197 4.825267 3.916773 4.665011 18 C 6.686486 4.391025 4.274989 3.672853 4.350973 19 C 10.358499 8.947689 8.922361 8.919753 9.277950 20 C 7.391768 5.362232 5.284862 4.937154 5.489377 21 C 8.368554 6.395454 6.521921 6.142965 6.775343 22 C 9.240979 7.469330 7.586044 7.340183 7.892906 23 C 9.242376 7.658013 7.620099 7.538595 7.942924 24 C 8.367772 6.821669 6.596157 6.599914 6.886188 25 C 7.400089 5.630720 5.345064 5.240330 5.575324 26 C 3.313177 2.515603 1.525463 2.537329 2.997995 27 C 3.738924 3.583959 2.536365 3.621036 3.662655 28 C 4.396494 4.719065 3.806066 4.763654 4.651900 29 C 4.696332 5.076561 4.348409 5.118542 5.091851 30 C 4.359022 4.386289 3.844260 4.417085 4.634194 31 C 3.668925 3.103775 2.557281 3.122681 3.614919 32 H 3.131461 4.464035 5.221943 6.637959 7.639067 33 H 1.080374 2.860613 3.598095 4.874940 5.922510 34 H 4.402011 2.664050 1.930562 2.481866 3.077050 35 H 4.909902 2.738126 2.163832 1.091722 2.153310 36 H 8.162131 5.770340 5.884802 4.952559 5.661526 37 H 8.609055 6.547678 6.810593 6.305276 7.047596 38 H 10.072804 8.327283 8.545053 8.269005 8.869985 39 H 8.617787 7.278200 6.938109 7.076296 7.229281 40 H 6.859953 5.149695 4.633931 4.619295 4.804871 41 H 4.034853 3.830483 2.733433 3.865115 3.816599 42 H 5.526363 6.123514 5.431217 6.168415 6.054658 43 H 4.999485 5.062631 4.689744 5.088638 5.344957 44 H 2.720245 1.089659 2.184908 2.813068 4.225126 45 H 3.297625 1.089279 2.176735 2.737723 4.183441 46 H 6.079807 4.222639 2.784073 2.169349 1.091280 47 H 6.848232 4.710744 3.511995 2.171219 1.091845 48 H 5.884024 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869693 6.254451 5.761904 10.288421 6.767349 27 C 4.877298 7.243261 6.561711 10.530332 7.377812 28 C 6.126836 8.530624 7.910376 11.865961 8.755130 29 C 6.576017 8.989339 8.553933 12.910052 9.549224 30 C 5.870153 8.219097 7.962904 12.722841 9.093086 31 C 4.531462 6.861655 6.611900 11.479223 7.764551 32 H 6.785726 7.984650 7.082789 8.880400 7.163833 33 H 5.739852 7.647303 7.230532 11.274134 8.085513 34 H 2.440576 4.189892 3.175289 7.094583 3.780698 35 H 2.120352 4.267124 4.331995 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858793 5.066145 4.644136 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673275 3.401500 40 H 3.784572 4.022160 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290541 9.775028 6.920301 42 H 7.639173 10.054607 9.629459 13.928011 10.619021 43 H 6.510932 8.775455 8.659524 13.611423 9.864672 44 H 3.387556 5.160656 5.010417 9.858803 6.122901 45 H 2.569596 3.956151 3.547218 8.105837 4.479174 46 H 2.769332 4.791460 4.198199 8.597407 5.102194 47 H 2.685129 4.464738 4.392200 9.447997 5.588157 48 H 3.436934 5.698749 5.407209 10.257787 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025834 7.925223 6.718580 27 C 8.702358 9.609274 9.365981 8.151929 7.069589 28 C 10.082461 10.990688 10.724891 9.489886 8.430603 29 C 10.839066 11.846247 11.706688 10.527062 9.387251 30 C 10.316605 11.422692 11.445183 10.360498 9.133005 31 C 8.963089 10.091950 10.173921 9.140494 7.882357 32 H 7.932044 8.370568 8.093648 7.335646 6.839906 33 H 9.088244 10.046390 10.106995 9.216747 8.168250 34 H 5.105100 5.995795 5.839288 4.726785 3.539098 35 H 6.797043 8.065449 8.393844 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140580 1.082823 41 H 8.263761 9.056432 8.681529 7.414567 6.433125 42 H 11.915780 12.912221 12.744278 11.544223 10.425865 43 H 11.040890 12.199058 12.305121 11.267112 10.007129 44 H 7.076800 8.229007 8.539949 7.771948 6.543459 45 H 5.409917 6.503089 6.797948 6.086233 4.904915 46 H 6.455308 7.445018 7.325352 6.172324 4.940660 47 H 6.782599 7.941489 8.097287 7.135721 5.821664 48 H 7.837350 8.942433 8.944964 7.838040 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626305 5.613460 6.430375 7.190235 7.201218 33 H 3.165551 3.688748 4.093406 4.082929 3.606016 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037394 4.989145 5.046245 4.094210 36 H 7.308998 8.318916 9.601053 10.029756 9.215694 37 H 8.331540 9.142546 10.508415 11.151105 10.504487 38 H 10.046122 10.630318 12.013481 12.839008 12.368968 39 H 8.149185 8.191935 9.477359 10.607106 10.581923 40 H 5.904985 6.139351 7.478309 8.484646 8.322841 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920363 4.975483 4.040183 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319637 3.649064 4.727843 5.433575 5.217385 47 H 4.007877 4.724286 5.633890 5.957079 5.405070 48 H 2.671971 3.194766 3.927385 4.236568 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466821 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434595 5.023624 4.981182 0.000000 35 H 2.827909 7.126649 4.780188 3.483850 0.000000 36 H 7.860921 8.795566 8.574467 5.230540 5.211481 37 H 9.129062 8.393169 9.261683 5.632887 6.806444 38 H 11.022802 9.123267 10.880926 7.018001 8.931540 39 H 9.437727 7.382162 9.493415 5.012823 8.081814 40 H 7.130761 6.479316 7.590645 2.756802 5.632946 41 H 3.363415 5.279272 4.251928 3.182749 4.521280 42 H 3.383811 7.968597 4.847276 6.933354 6.052421 43 H 2.132497 7.987003 4.103284 6.554116 4.562711 44 H 2.800020 5.158783 2.677945 3.644741 2.561289 45 H 4.098951 4.602363 3.784038 2.559297 3.028774 46 H 4.242223 7.415056 6.259007 2.653800 3.060115 47 H 4.428844 8.596130 6.840319 3.881973 2.514163 48 H 3.069506 7.887976 5.750343 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744366 4.292301 4.950952 2.470217 0.000000 41 H 8.221487 8.815221 10.099837 7.351944 5.456924 42 H 11.091024 12.233360 13.910171 11.583260 9.503004 43 H 9.723192 11.144957 13.113463 11.541368 9.239343 44 H 6.056318 7.087364 9.032847 8.286821 6.107790 45 H 4.864620 5.513146 7.318924 6.656100 4.598723 46 H 5.799012 6.885493 8.468987 6.399594 4.061901 47 H 5.351701 6.963011 8.869604 7.555416 5.164434 48 H 6.691910 8.110871 9.929655 8.105695 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974590 4.513882 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490848 6.387294 6.050747 4.763297 4.411551 47 H 4.893554 6.870190 5.983266 4.909130 4.829104 48 H 3.557955 5.131631 4.544966 4.417823 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512977901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000033 -0.000022 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3093 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 760. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000056 0.000000754 0.000000198 2 9 0.000000373 0.000001056 0.000000673 3 9 -0.000000431 0.000000424 -0.000000048 4 8 -0.000000263 0.000000007 0.000000021 5 7 0.000000566 0.000000139 0.000000425 6 7 0.000000760 -0.000000562 0.000000091 7 7 0.000000837 -0.000000214 0.000000562 8 7 -0.000000194 -0.000000140 0.000000082 9 7 -0.000000518 -0.000002087 -0.000001173 10 6 0.000000985 -0.000001121 0.000000401 11 6 0.000001214 -0.000000362 0.000000314 12 6 0.000000369 -0.000000033 0.000000452 13 6 0.000000327 0.000000643 0.000000073 14 6 -0.000000291 0.000000358 0.000000220 15 6 -0.000000388 0.000000903 -0.000000041 16 6 -0.000000399 0.000000672 0.000000035 17 6 -0.000000110 0.000000315 0.000000043 18 6 -0.000000033 -0.000000058 -0.000000407 19 6 -0.000000307 -0.000001820 -0.000000854 20 6 -0.000000205 -0.000000527 -0.000000201 21 6 -0.000000092 -0.000000688 -0.000000486 22 6 0.000000001 -0.000001165 -0.000000549 23 6 -0.000000516 -0.000001266 -0.000000739 24 6 -0.000000501 -0.000001158 -0.000000760 25 6 -0.000000436 -0.000000763 -0.000000547 26 6 -0.000000130 0.000000529 0.000000289 27 6 -0.000000153 0.000000417 -0.000000046 28 6 -0.000000064 0.000000510 0.000000185 29 6 -0.000000114 0.000000983 0.000000338 30 6 0.000000205 0.000001143 0.000000452 31 6 0.000000190 0.000000930 0.000000666 32 1 0.000001006 -0.000001077 0.000000164 33 1 0.000000901 0.000000162 0.000000652 34 1 -0.000000141 -0.000000156 -0.000000199 35 1 -0.000000091 0.000000946 0.000000308 36 1 -0.000000011 0.000000244 0.000000072 37 1 0.000000044 -0.000000478 -0.000000171 38 1 -0.000000025 -0.000001231 -0.000000531 39 1 -0.000000663 -0.000001370 -0.000000910 40 1 -0.000000589 -0.000000601 -0.000000578 41 1 -0.000000278 0.000000089 -0.000000168 42 1 -0.000000059 0.000001104 0.000000399 43 1 0.000000278 0.000001422 0.000000723 44 1 0.000000630 0.000000470 0.000000568 45 1 0.000000580 0.000000062 0.000000352 46 1 -0.000000852 0.000000551 -0.000000310 47 1 -0.000000825 0.000001009 -0.000000068 48 1 -0.000000644 0.000001036 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000058 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= 1.00D-11 DEPred=-3.23D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00279 0.00307 0.00419 0.00667 Eigenvalues --- 0.00858 0.01023 0.01463 0.01565 0.01651 Eigenvalues --- 0.01823 0.01913 0.02052 0.02124 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02272 Eigenvalues --- 0.02292 0.02297 0.02305 0.02362 0.02463 Eigenvalues --- 0.02500 0.02551 0.02645 0.03212 0.04398 Eigenvalues --- 0.04696 0.04953 0.05203 0.05463 0.05537 Eigenvalues --- 0.05623 0.06005 0.06743 0.06925 0.07213 Eigenvalues --- 0.07391 0.08444 0.08560 0.09536 0.12652 Eigenvalues --- 0.15314 0.15758 0.15854 0.15979 0.15999 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16022 0.16087 0.16304 0.17315 0.17519 Eigenvalues --- 0.18823 0.19448 0.21320 0.22023 0.22244 Eigenvalues --- 0.22843 0.23146 0.23318 0.23415 0.23736 Eigenvalues --- 0.24125 0.24560 0.24831 0.24988 0.25003 Eigenvalues --- 0.25198 0.25673 0.25829 0.26141 0.27266 Eigenvalues --- 0.27970 0.29524 0.29963 0.30251 0.31471 Eigenvalues --- 0.32263 0.33128 0.34064 0.34562 0.34676 Eigenvalues --- 0.34716 0.34868 0.34966 0.35125 0.35509 Eigenvalues --- 0.35538 0.35571 0.35598 0.35638 0.35656 Eigenvalues --- 0.35813 0.35954 0.36040 0.36308 0.36499 Eigenvalues --- 0.38636 0.40549 0.40921 0.42604 0.42767 Eigenvalues --- 0.43351 0.43722 0.46100 0.46260 0.46945 Eigenvalues --- 0.47164 0.47295 0.47533 0.47805 0.47964 Eigenvalues --- 0.48564 0.48803 0.50457 0.51536 0.52367 Eigenvalues --- 0.52989 0.53342 0.54016 0.56618 0.60062 Eigenvalues --- 0.65707 0.67166 1.30341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.03813702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36229638D-03 Quartic linear search produced a step of -0.66424. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 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-0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.151851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926461 6.673686 2 9 0 -1.989191 10.819246 2.821683 3 9 0 2.367822 9.375966 -0.054680 4 8 0 1.084463 8.418387 4.470087 5 7 0 1.125818 11.197568 5.089222 6 7 0 2.143345 10.918554 5.935416 7 7 0 2.701996 12.623238 4.566711 8 7 0 -0.492366 7.381511 6.489989 9 7 0 3.769336 4.254650 11.990042 10 6 0 3.060295 11.796736 5.583431 11 6 0 1.480078 12.213186 4.284125 12 6 0 -0.101819 10.427959 5.115949 13 6 0 -0.055072 9.191358 4.179760 14 6 0 -1.351203 8.339292 4.373915 15 6 0 -1.368998 7.117967 3.444002 16 6 0 -1.478375 7.879594 5.803380 17 6 0 -2.193857 7.228677 8.034185 18 6 0 -0.874548 7.012719 7.765498 19 6 0 2.985400 4.722452 11.278571 20 6 0 0.121005 6.429781 8.682260 21 6 0 -0.114467 6.371327 10.060178 22 6 0 0.818221 5.810006 10.914141 23 6 0 2.013884 5.301797 10.397217 24 6 0 2.264396 5.361805 9.023735 25 6 0 1.322456 5.922303 8.177956 26 6 0 0.069887 9.649343 2.730046 27 6 0 1.179060 9.294864 1.966312 28 6 0 1.283548 9.734263 0.658470 29 6 0 0.320782 10.524753 0.057935 30 6 0 -0.791021 10.885634 0.808390 31 6 0 -0.892834 10.445723 2.114716 32 1 0 4.018884 11.848134 6.080580 33 1 0 0.824937 12.618500 3.526683 34 1 0 0.912622 7.973323 5.323017 35 1 0 -2.207690 8.974827 4.140714 36 1 0 -2.744122 7.002892 8.934798 37 1 0 -1.027546 6.782107 10.475301 38 1 0 0.628888 5.770800 11.980392 39 1 0 3.191655 4.967596 8.624563 40 1 0 1.511206 5.963460 7.112505 41 1 0 1.954050 8.677400 2.399048 42 1 0 0.441166 10.847249 -0.969015 43 1 0 -1.579469 11.502599 0.394516 44 1 0 -0.929771 11.081035 4.841460 45 1 0 -0.239957 10.104696 6.146943 46 1 0 -0.486898 6.499183 3.616914 47 1 0 -2.260005 6.514168 3.627464 48 1 0 -1.377279 7.427920 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917725 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482023 3.871452 5.596475 2.847610 0.000000 6 N 5.977171 5.175234 6.189606 3.085329 1.352499 7 N 7.665652 5.320408 5.658065 4.506276 2.188582 8 N 2.551362 5.245472 7.415606 2.764327 4.375266 9 N 9.342020 12.661491 13.163109 9.005274 10.139704 10 C 7.254623 5.837811 6.174782 4.068991 2.084573 11 C 6.630318 4.014677 5.259575 3.819894 1.343563 12 C 4.117871 2.996487 5.825909 2.421319 1.449174 13 C 4.045188 2.869706 4.882109 1.407237 2.499300 14 C 2.847117 2.994433 5.875228 2.438847 3.849290 15 C 3.697788 3.804128 5.594923 2.960306 5.057074 16 C 1.734565 4.218175 7.165837 2.938725 4.277943 17 C 1.718386 6.332792 9.531501 4.986541 5.953583 18 C 2.540037 6.338248 8.789374 4.083303 5.355080 19 C 8.187407 11.551468 12.266995 7.976775 9.148399 20 C 3.984808 7.620151 9.490116 4.756596 6.054037 21 C 4.699681 8.700252 10.839740 6.072643 7.038558 22 C 6.072288 9.922798 11.637542 6.957037 7.940411 23 C 6.758192 10.190956 11.223470 6.760756 7.982705 24 C 6.291554 9.292046 9.926822 5.609870 7.129718 25 C 4.977350 7.977263 8.988708 4.476088 6.116156 26 C 5.273582 2.369995 3.620765 2.360585 3.012923 27 C 6.427568 3.618454 2.346091 2.654439 3.657278 28 C 7.590281 4.070319 1.346332 4.037276 4.668801 29 C 7.835925 3.614001 2.350057 4.948442 5.139515 30 C 6.923987 2.343793 3.605867 4.797164 4.700755 31 C 5.610624 1.356952 4.059869 3.683418 3.672589 32 H 8.042928 6.912018 6.817553 4.792461 3.126637 33 H 6.810413 3.413745 5.071556 4.312577 2.133332 34 H 4.118737 4.772470 5.744966 0.977292 3.239732 35 H 2.847544 2.278040 6.220736 3.355054 4.117344 36 H 2.453638 7.246010 10.610098 6.049408 6.881875 37 H 4.423389 8.706384 11.363852 6.572715 7.289933 38 H 6.768911 10.780681 12.683220 7.976336 8.785497 39 H 7.115218 9.734290 9.769426 5.797231 7.455123 40 H 4.919303 7.364957 7.984205 3.631962 5.624774 41 H 6.569798 4.507247 2.584567 2.261077 3.778127 42 H 8.867528 4.502978 2.590885 5.991413 6.106857 43 H 7.360219 2.554600 4.506157 5.763608 5.426959 44 H 4.183769 2.295736 6.144393 3.359279 2.073744 45 H 3.538282 3.824625 6.766955 2.722052 2.044134 46 H 4.193676 4.642437 5.468630 2.623056 5.181058 47 H 3.433607 4.388203 6.569997 3.939738 5.961105 48 H 4.592894 3.472066 4.882120 3.366863 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445807 6.432623 0.000000 9 N 9.149315 11.237363 7.628233 0.000000 10 C 1.317533 1.358382 5.739116 9.921213 0.000000 11 C 2.200627 1.319500 5.665815 11.311948 2.087752 12 C 2.439872 3.603095 3.364722 10.017422 3.477220 13 C 3.301299 4.419158 2.967141 9.999884 4.296952 14 C 4.615490 5.900660 2.476431 10.045377 5.733948 15 C 5.743532 6.938406 3.180562 10.374770 6.788716 16 C 4.729648 6.442593 1.300667 8.885577 5.999325 17 C 6.068884 8.068088 2.302819 7.749407 7.381021 18 C 5.264260 7.382536 1.381664 6.857067 6.567437 19 C 8.224964 10.370718 6.488140 1.157405 9.082165 20 C 5.637739 7.871351 2.467401 5.383580 6.859036 21 C 6.541303 8.786184 3.729548 4.825828 7.717217 22 C 7.255406 9.500453 4.874463 3.505107 8.323720 23 C 7.174426 9.384657 5.086544 2.591374 8.151794 24 C 6.358445 8.531410 4.254270 3.505655 7.340129 25 C 5.537633 7.736069 2.876126 4.827037 6.652865 26 C 4.022999 4.375544 4.426777 11.337379 4.657858 27 C 4.395452 4.489931 5.188278 11.514705 4.783509 28 C 5.476127 5.062857 6.534212 12.830036 5.627243 29 C 6.166166 5.513880 7.205033 13.913371 6.297140 30 C 5.907452 5.417141 6.681964 13.776653 6.201916 31 C 4.903030 4.865866 5.356564 12.553377 5.429958 32 H 2.098294 2.150995 6.361581 9.625229 1.081061 33 H 3.229553 2.145934 6.159750 12.257729 3.146797 34 H 3.250246 5.039401 1.919910 8.150986 4.393040 35 H 5.092204 6.131672 3.316638 10.936950 6.147867 36 H 6.943777 8.962627 3.345273 7.701460 8.240380 37 H 6.911968 9.107125 4.065516 5.629614 8.110940 38 H 8.082987 10.306131 5.830619 3.487294 9.118374 39 H 6.613953 8.678409 4.894426 3.488331 7.476824 40 H 5.132065 7.228533 2.532330 5.639996 6.226143 41 H 4.191002 4.563751 4.939643 10.716489 4.592856 42 H 7.111517 6.237768 8.277654 14.915637 7.120106 43 H 6.700898 6.082268 7.437738 14.683279 6.966976 44 H 3.266065 3.955200 4.073751 10.944559 4.121089 45 H 2.527299 4.182735 2.756288 9.189084 3.751294 46 H 5.641318 6.969592 3.005510 9.657263 6.671869 47 H 6.641894 7.926183 3.474317 10.554197 7.748350 48 H 6.090515 6.952423 4.187077 11.338840 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391021 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897821 3.918826 2.562555 1.535152 0.000000 16 C 5.462655 2.976849 2.526392 1.506938 2.481673 17 C 7.239205 4.809171 4.825257 3.916772 4.665022 18 C 6.686485 4.391023 4.274988 3.672851 4.350964 19 C 10.358541 8.947717 8.922371 8.919749 9.277916 20 C 7.391783 5.362243 5.284866 4.937151 5.489358 21 C 8.368553 6.395453 6.521917 6.142962 6.775330 22 C 9.240990 7.469337 7.586044 7.340180 7.892887 23 C 9.242410 7.658037 7.620107 7.538591 7.942894 24 C 8.367824 6.821707 6.596173 6.599910 6.886150 25 C 7.400134 5.630754 5.345079 5.240326 5.575289 26 C 3.313169 2.515603 1.525463 2.537329 2.997997 27 C 3.738913 3.583959 2.536365 3.621036 3.662655 28 C 4.396482 4.719066 3.806066 4.763653 4.651902 29 C 4.696323 5.076561 4.348409 5.118541 5.091857 30 C 4.359016 4.386289 3.844260 4.417084 4.634202 31 C 3.668920 3.103775 2.557281 3.122681 3.614927 32 H 3.131461 4.464035 5.221944 6.637960 7.639064 33 H 1.080374 2.860614 3.598087 4.874937 5.922504 34 H 4.402015 2.664058 1.930564 2.481860 3.077031 35 H 4.909906 2.738132 2.163833 1.091722 2.153310 36 H 8.162095 5.770308 5.884790 4.952559 5.661542 37 H 8.609034 6.547661 6.810582 6.305274 7.047592 38 H 10.072804 8.327283 8.545049 8.269002 8.869969 39 H 8.617858 7.278249 6.938132 7.076292 7.229236 40 H 6.860013 5.149742 4.633955 4.619290 4.804828 41 H 4.034841 3.830483 2.733434 3.865115 3.816596 42 H 5.526355 6.123514 5.431217 6.168414 6.054664 43 H 4.999482 5.062630 4.689744 5.088638 5.344966 44 H 2.720250 1.089659 2.184909 2.813069 4.225130 45 H 3.297627 1.089279 2.176735 2.737726 4.183440 46 H 6.079802 4.222638 2.784075 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171218 1.091845 48 H 5.884017 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254443 5.761903 10.288428 6.767351 27 C 4.877298 7.243257 6.561711 10.530336 7.377813 28 C 6.126836 8.530620 7.910375 11.865964 8.755131 29 C 6.576015 8.989333 8.553931 12.910057 9.549225 30 C 5.870150 8.219088 7.962902 12.722848 9.093088 31 C 4.531458 6.861644 6.611897 11.479232 7.764553 32 H 6.785721 7.984617 7.082787 8.880459 7.163851 33 H 5.739846 7.647280 7.230532 11.274172 8.085527 34 H 2.440574 4.189886 3.175288 7.094589 3.780700 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631904 2.673274 3.401501 40 H 3.784570 4.022159 2.686851 4.590148 2.148079 41 H 4.899746 7.145537 6.290542 9.775030 6.920303 42 H 7.639171 10.054602 9.629457 13.928016 10.619022 43 H 6.510928 8.775444 8.659521 13.611431 9.864674 44 H 3.387548 5.160627 5.010414 9.858830 6.122911 45 H 2.569590 3.956121 3.547217 8.105867 4.479188 46 H 2.769330 4.791467 4.198183 8.597360 5.102165 47 H 2.685133 4.464761 4.392194 9.447960 5.588138 48 H 3.436935 5.698760 5.407201 10.257751 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070828 9.025840 7.925236 6.718592 27 C 8.702352 9.609270 9.365985 8.151939 7.069600 28 C 10.082455 10.990683 10.724894 9.489895 8.430613 29 C 10.839062 11.846244 11.706692 10.527072 9.387260 30 C 10.316602 11.422691 11.445189 10.360509 9.133014 31 C 8.963086 10.091950 10.173928 9.140507 7.882367 32 H 7.932037 8.370577 8.093696 7.335725 6.839971 33 H 9.088245 10.046401 10.107026 9.216792 8.168288 34 H 5.105095 5.995792 5.839293 4.726799 3.539114 35 H 6.797047 8.065454 8.393848 7.543035 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263754 9.056427 8.681531 7.414577 6.433137 42 H 11.915775 12.912218 12.744281 11.544232 10.425874 43 H 11.040887 12.199059 12.305127 11.267123 10.007138 44 H 7.076799 8.229014 8.539973 7.771983 6.543489 45 H 5.409916 6.503098 6.797975 6.086274 4.904952 46 H 6.455284 7.444986 7.325309 6.172273 4.940613 47 H 6.782591 7.941472 8.097254 7.135676 5.821624 48 H 7.837336 8.942412 8.944932 7.838001 6.554861 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613465 6.430381 7.190240 7.201221 33 H 3.165537 3.688728 4.093384 4.082911 3.606004 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037390 4.989139 5.046239 4.094206 36 H 7.308988 8.318911 9.601048 10.029748 9.215683 37 H 8.331529 9.142535 10.508404 11.151095 10.504478 38 H 10.046117 10.630310 12.013473 12.839002 12.368965 39 H 8.149204 8.191953 9.477375 10.607122 10.581940 40 H 5.905004 6.139370 7.478326 8.484661 8.322855 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920365 4.975485 4.040184 45 H 3.461002 4.488553 5.708032 6.129184 5.423439 46 H 3.319646 3.649073 4.727855 5.433590 5.217399 47 H 4.007877 4.724284 5.633889 5.957080 5.405073 48 H 2.671970 3.194759 3.927381 4.236571 3.850397 31 32 33 34 35 31 C 0.000000 32 H 6.466824 0.000000 33 H 3.108914 4.161388 0.000000 34 H 4.434594 5.023637 4.981182 0.000000 35 H 2.827905 7.126655 4.780190 3.483848 0.000000 36 H 7.860908 8.795521 8.574436 5.230533 5.211481 37 H 9.129053 8.393132 9.261667 5.632875 6.806450 38 H 11.022799 9.123258 10.880929 7.017995 8.931546 39 H 9.437745 7.382274 9.493475 5.012843 8.081815 40 H 7.130777 6.479407 7.590695 2.756832 5.632944 41 H 3.363415 5.279278 4.251909 3.182749 4.521277 42 H 3.383811 7.968603 4.847258 6.933353 6.052415 43 H 2.132497 7.987007 4.103276 6.554115 4.562706 44 H 2.800021 5.158783 2.677954 3.644747 2.561296 45 H 4.098951 4.602359 3.784042 2.559304 3.028784 46 H 4.242235 7.415052 6.259001 2.653777 3.060115 47 H 4.428847 8.596129 6.840314 3.881958 2.514161 48 H 3.069516 7.887971 5.750335 3.754768 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292301 4.950952 2.470218 0.000000 41 H 8.221486 8.815209 10.099827 7.351962 5.456946 42 H 11.091017 12.233350 13.910165 11.583274 9.503017 43 H 9.723178 11.144949 13.113461 11.541385 9.239356 44 H 6.056281 7.087348 9.032849 8.286867 6.107830 45 H 4.864583 5.513128 7.318925 6.656152 4.598773 46 H 5.799024 6.885479 8.468959 6.399536 4.061843 47 H 5.351730 6.963018 8.869594 7.555361 5.164380 48 H 6.691926 8.110867 9.929638 8.105647 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974592 4.513882 0.000000 45 H 4.571384 7.186944 6.069501 1.770132 0.000000 46 H 3.490853 6.387310 6.050763 4.763299 4.411547 47 H 4.893551 6.870192 5.983270 4.909133 4.829105 48 H 3.557942 5.131635 4.544980 4.417829 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299102 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514587805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000021 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000033 0.000016 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2445 2178. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000183 0.000000572 0.000000211 2 9 0.000000352 0.000001105 0.000000689 3 9 -0.000000451 0.000000414 -0.000000018 4 8 -0.000000176 -0.000000019 -0.000000108 5 7 0.000000767 -0.000000269 0.000000520 6 7 0.000000521 -0.000000546 -0.000000019 7 7 0.000001135 -0.000000504 0.000000539 8 7 -0.000000185 0.000000183 0.000000041 9 7 -0.000000406 -0.000002117 -0.000001065 10 6 0.000001015 -0.000000744 0.000000270 11 6 0.000000852 -0.000000182 0.000000588 12 6 0.000000601 0.000000336 0.000000413 13 6 0.000000080 0.000000243 0.000000153 14 6 -0.000000170 0.000000657 0.000000074 15 6 -0.000000607 0.000000805 -0.000000071 16 6 -0.000000052 0.000000406 0.000000212 17 6 -0.000000071 0.000000215 0.000000086 18 6 -0.000000099 -0.000000018 -0.000000421 19 6 -0.000000636 -0.000001656 -0.000001140 20 6 -0.000000228 -0.000000523 -0.000000326 21 6 -0.000000111 -0.000000752 -0.000000325 22 6 -0.000000060 -0.000001166 -0.000000583 23 6 -0.000000234 -0.000001388 -0.000000728 24 6 -0.000000473 -0.000001145 -0.000000572 25 6 -0.000000452 -0.000000691 -0.000000557 26 6 0.000000000 0.000000546 0.000000262 27 6 -0.000000152 0.000000356 0.000000021 28 6 -0.000000107 0.000000576 -0.000000007 29 6 -0.000000044 0.000000939 0.000000411 30 6 0.000000171 0.000001140 0.000000531 31 6 0.000000110 0.000000993 0.000000444 32 1 0.000001002 -0.000001145 0.000000174 33 1 0.000000883 0.000000222 0.000000629 34 1 -0.000000147 -0.000000135 -0.000000108 35 1 -0.000000011 0.000001003 0.000000375 36 1 -0.000000064 0.000000229 0.000000052 37 1 0.000000028 -0.000000547 -0.000000173 38 1 -0.000000074 -0.000001268 -0.000000534 39 1 -0.000000654 -0.000001287 -0.000000931 40 1 -0.000000538 -0.000000580 -0.000000584 41 1 -0.000000285 0.000000059 -0.000000145 42 1 -0.000000051 0.000001103 0.000000402 43 1 0.000000301 0.000001435 0.000000742 44 1 0.000000621 0.000000468 0.000000564 45 1 0.000000507 0.000000023 0.000000349 46 1 -0.000000788 0.000000566 -0.000000282 47 1 -0.000000789 0.000001039 -0.000000053 48 1 -0.000000652 0.000001047 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000101 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= -4.55D-11 DEPred=-1.15D-11 R= 3.95D+00 Trust test= 3.95D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00146 0.00255 0.00303 0.00423 0.00727 Eigenvalues --- 0.00857 0.01027 0.01479 0.01555 0.01665 Eigenvalues --- 0.01824 0.01916 0.02046 0.02125 0.02130 Eigenvalues --- 0.02177 0.02190 0.02217 0.02224 0.02233 Eigenvalues --- 0.02237 0.02241 0.02262 0.02264 0.02272 Eigenvalues --- 0.02296 0.02297 0.02303 0.02370 0.02464 Eigenvalues --- 0.02500 0.02553 0.02638 0.03217 0.04386 Eigenvalues --- 0.04706 0.04999 0.05214 0.05490 0.05547 Eigenvalues --- 0.05624 0.05994 0.06745 0.06951 0.07256 Eigenvalues --- 0.07644 0.08488 0.08556 0.09546 0.12681 Eigenvalues --- 0.15479 0.15789 0.15858 0.15977 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16017 Eigenvalues --- 0.16023 0.16087 0.16309 0.17329 0.17738 Eigenvalues --- 0.18876 0.19453 0.21295 0.22026 0.22262 Eigenvalues --- 0.22592 0.23073 0.23371 0.23471 0.23750 Eigenvalues --- 0.24129 0.24541 0.24833 0.24988 0.25001 Eigenvalues --- 0.25206 0.25667 0.25836 0.26152 0.27379 Eigenvalues --- 0.28028 0.29519 0.30044 0.30308 0.31767 Eigenvalues --- 0.32324 0.33149 0.34066 0.34589 0.34684 Eigenvalues --- 0.34719 0.34954 0.34984 0.35135 0.35516 Eigenvalues --- 0.35547 0.35573 0.35601 0.35657 0.35660 Eigenvalues --- 0.35815 0.35979 0.36041 0.36309 0.36510 Eigenvalues --- 0.38679 0.40592 0.40883 0.42621 0.42775 Eigenvalues --- 0.43377 0.43838 0.46111 0.46341 0.46925 Eigenvalues --- 0.47170 0.47300 0.47539 0.47893 0.48047 Eigenvalues --- 0.48578 0.48831 0.50805 0.51561 0.52371 Eigenvalues --- 0.53010 0.53374 0.54017 0.56654 0.60101 Eigenvalues --- 0.65886 0.67179 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.56060953D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26271 0.73729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 0.00000 -0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 -0.00000 0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 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A73 2.07462 0.00000 0.00000 -0.00000 0.00000 2.07462 A74 2.14055 -0.00000 -0.00000 -0.00000 -0.00000 2.14055 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 -0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 -0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 0.00000 2.15155 A84 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 -0.00000 0.00000 -0.00000 3.11345 D3 0.00683 0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 -0.00000 -0.00000 -0.00000 -3.11455 D5 1.27113 0.00000 -0.00001 -0.00000 -0.00001 1.27111 D6 -0.83631 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.868871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926417 6.673670 2 9 0 -1.989186 10.819259 2.821693 3 9 0 2.367810 9.375961 -0.054688 4 8 0 1.084456 8.418373 4.470079 5 7 0 1.125834 11.197549 5.089226 6 7 0 2.143360 10.918522 5.935417 7 7 0 2.702021 12.623211 4.566721 8 7 0 -0.492368 7.381517 6.489988 9 7 0 3.769351 4.254705 11.990058 10 6 0 3.060315 11.796700 5.583435 11 6 0 1.480101 12.213169 4.284133 12 6 0 -0.101811 10.427952 5.115951 13 6 0 -0.055075 9.191353 4.179759 14 6 0 -1.351211 8.339296 4.373914 15 6 0 -1.369022 7.117978 3.443991 16 6 0 -1.478381 7.879587 5.803375 17 6 0 -2.193869 7.228638 8.034170 18 6 0 -0.874553 7.012708 7.765492 19 6 0 2.985411 4.722496 11.278583 20 6 0 0.121004 6.429783 8.682258 21 6 0 -0.114479 6.371313 10.060173 22 6 0 0.818212 5.810006 10.914141 23 6 0 2.013892 5.301827 10.397224 24 6 0 2.264415 5.361851 9.023744 25 6 0 1.322470 5.922335 8.177961 26 6 0 0.069884 9.649342 2.730045 27 6 0 1.179052 9.294859 1.966308 28 6 0 1.283540 9.734262 0.658466 29 6 0 0.320778 10.524762 0.057937 30 6 0 -0.791021 10.885647 0.808397 31 6 0 -0.892833 10.445732 2.114722 32 1 0 4.018906 11.848088 6.080584 33 1 0 0.824961 12.618492 3.526695 34 1 0 0.912618 7.973317 5.323014 35 1 0 -2.207694 8.974841 4.140723 36 1 0 -2.744136 7.002836 8.934777 37 1 0 -1.027572 6.782070 10.475291 38 1 0 0.628870 5.770787 11.980389 39 1 0 3.191687 4.967665 8.624578 40 1 0 1.511230 5.963504 7.112513 41 1 0 1.954039 8.677388 2.399039 42 1 0 0.441161 10.847260 -0.969012 43 1 0 -1.579466 11.502619 0.394528 44 1 0 -0.929756 11.081036 4.841464 45 1 0 -0.239952 10.104686 6.146944 46 1 0 -0.486926 6.499187 3.616891 47 1 0 -2.260033 6.514184 3.627456 48 1 0 -1.377311 7.427941 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917742 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482054 3.871454 5.596476 2.847609 0.000000 6 N 5.977200 5.175236 6.189606 3.085327 1.352499 7 N 7.665685 5.320413 5.658069 4.506276 2.188582 8 N 2.551362 5.245468 7.415605 2.764322 4.375250 9 N 9.342020 12.661478 13.163110 9.005268 10.139661 10 C 7.254653 5.837814 6.174785 4.068990 2.084573 11 C 6.630351 4.014681 5.259576 3.819894 1.343563 12 C 4.117902 2.996486 5.825909 2.421320 1.449174 13 C 4.045201 2.869705 4.882109 1.407237 2.499300 14 C 2.847115 2.994431 5.875228 2.438847 3.849290 15 C 3.697767 3.804121 5.594922 2.960311 5.057075 16 C 1.734566 4.218178 7.165837 2.938725 4.277945 17 C 1.718387 6.332802 9.531502 4.986545 5.953602 18 C 2.540037 6.338249 8.789374 4.083303 5.355077 19 C 8.187407 11.551456 12.266996 7.976770 9.148359 20 C 3.984808 7.620146 9.490117 4.756593 6.054020 21 C 4.699680 8.700250 10.839745 6.072648 7.038554 22 C 6.072287 9.922793 11.637547 6.957040 7.940396 23 C 6.758193 10.190946 11.223470 6.760751 7.982671 24 C 6.291555 9.292033 9.926817 5.609857 7.129669 25 C 4.977351 7.977252 8.988703 4.476075 6.116113 26 C 5.273591 2.369995 3.620765 2.360585 3.012924 27 C 6.427572 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070319 1.346332 4.037275 4.668802 29 C 7.835931 3.614001 2.350057 4.948442 5.139516 30 C 6.923996 2.343793 3.605867 4.797164 4.700757 31 C 5.610636 1.356952 4.059869 3.683418 3.672591 32 H 8.042956 6.912020 6.817557 4.792459 3.126637 33 H 6.810447 3.413750 5.071557 4.312576 2.133332 34 H 4.118743 4.772469 5.744968 0.977292 3.239721 35 H 2.847546 2.278040 6.220740 3.355054 4.117341 36 H 2.453638 7.246022 10.610099 6.049413 6.881900 37 H 4.423388 8.706387 11.363861 6.572726 7.289946 38 H 6.768910 10.780678 12.683228 7.976342 8.785491 39 H 7.115219 9.734273 9.769417 5.797212 7.455060 40 H 4.919305 7.364944 7.984194 3.631937 5.624717 41 H 6.569801 4.507247 2.584567 2.261077 3.778127 42 H 8.867534 4.502978 2.590885 5.991413 6.106859 43 H 7.360230 2.554600 4.506157 5.763608 5.426961 44 H 4.183808 2.295734 6.144389 3.359279 2.073743 45 H 3.538315 3.824622 6.766956 2.722056 2.044135 46 H 4.193657 4.642429 5.468622 2.623060 5.181059 47 H 3.433572 4.388198 6.569998 3.939740 5.961105 48 H 4.592874 3.472055 4.882124 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432606 0.000000 9 N 9.149261 11.237303 7.628234 0.000000 10 C 1.317533 1.358382 5.739097 9.921150 0.000000 11 C 2.200627 1.319500 5.665799 11.311899 2.087752 12 C 2.439872 3.603095 3.364710 10.017395 3.477220 13 C 3.301297 4.419159 2.967135 9.999874 4.296952 14 C 4.615487 5.900660 2.476433 10.045381 5.733947 15 C 5.743532 6.938408 3.180578 10.374799 6.788718 16 C 4.729648 6.442596 1.300666 8.885578 5.999326 17 C 6.068901 8.068107 2.302819 7.749407 7.381039 18 C 5.264253 7.382531 1.381664 6.857067 6.567431 19 C 8.224914 10.370664 6.488141 1.157405 9.082107 20 C 5.637716 7.871330 2.467401 5.383580 6.859012 21 C 6.541297 8.786177 3.729548 4.825828 7.717210 22 C 7.255388 9.500433 4.874463 3.505107 8.323699 23 C 7.174382 9.384612 5.086545 2.591374 8.151745 24 C 6.358382 8.531348 4.254271 3.505655 7.340059 25 C 5.537577 7.736017 2.876126 4.827037 6.652807 26 C 4.022999 4.375548 4.426774 11.337371 4.657860 27 C 4.395452 4.489935 5.188276 11.514702 4.783510 28 C 5.476127 5.062862 6.534211 12.830034 5.627246 29 C 6.166167 5.513886 7.205031 13.913366 6.297144 30 C 5.907453 5.417147 6.681961 13.776644 6.201919 31 C 4.903031 4.865871 5.356561 12.553367 5.429961 32 H 2.098294 2.150995 6.361561 9.625155 1.081061 33 H 3.229553 2.145934 6.159738 12.257686 3.146797 34 H 3.250230 5.039390 1.919907 8.150980 4.393026 35 H 5.092199 6.131670 3.316636 10.936946 6.147864 36 H 6.943802 8.962654 3.345273 7.701459 8.240406 37 H 6.911983 9.107139 4.065516 5.629614 8.110955 38 H 8.082979 10.306121 5.830620 3.487293 9.118364 39 H 6.613870 8.678326 4.894427 3.488332 7.476732 40 H 5.131993 7.228466 2.532331 5.639995 6.226067 41 H 4.191001 4.563753 4.939641 10.716488 4.592857 42 H 7.111518 6.237774 8.277653 14.915633 7.120110 43 H 6.700899 6.082274 7.437735 14.683270 6.966981 44 H 3.266066 3.955199 4.073743 10.944532 4.121088 45 H 2.527301 4.182735 2.756273 9.189056 3.751295 46 H 5.641319 6.969593 3.005532 9.657303 6.671870 47 H 6.641893 7.926185 3.474334 10.554232 7.748350 48 H 6.090518 6.952427 4.187092 11.338872 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506939 2.481673 17 C 7.239225 4.809191 4.825264 3.916772 4.665014 18 C 6.686483 4.391024 4.274988 3.672852 4.350971 19 C 10.358497 8.947692 8.922362 8.919752 9.277944 20 C 7.391765 5.362233 5.284862 4.937153 5.489374 21 C 8.368548 6.395452 6.521919 6.142964 6.775341 22 C 9.240974 7.469329 7.586043 7.340182 7.892903 23 C 9.242373 7.658015 7.620099 7.538594 7.942919 24 C 8.367773 6.821675 6.596159 6.599913 6.886182 25 C 7.400090 5.630725 5.345066 5.240329 5.575318 26 C 3.313172 2.515603 1.525463 2.537329 2.997995 27 C 3.738914 3.583959 2.536365 3.621036 3.662655 28 C 4.396484 4.719065 3.806066 4.763654 4.651900 29 C 4.696326 5.076560 4.348409 5.118541 5.091852 30 C 4.359020 4.386288 3.844260 4.417084 4.634196 31 C 3.668923 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221944 6.637959 7.639066 33 H 1.080374 2.860614 3.598089 4.874938 5.922504 34 H 4.402005 2.664052 1.930563 2.481865 3.077046 35 H 4.909905 2.738128 2.163833 1.091723 2.153310 36 H 8.162122 5.770332 5.884799 4.952559 5.661530 37 H 8.609047 6.547672 6.810589 6.305275 7.047596 38 H 10.072796 8.327280 8.545050 8.269004 8.869982 39 H 8.617790 7.278208 6.938113 7.076296 7.229274 40 H 6.859956 5.149704 4.633936 4.619294 4.804864 41 H 4.034841 3.830483 2.733434 3.865115 3.816598 42 H 5.526358 6.123513 5.431217 6.168415 6.054659 43 H 4.999486 5.062629 4.689744 5.088637 5.344959 44 H 2.720249 1.089659 2.184908 2.813070 4.225128 45 H 3.297627 1.089279 2.176735 2.737724 4.183441 46 H 6.079801 4.222639 2.784074 2.169349 1.091280 47 H 6.848229 4.710744 3.511995 2.171219 1.091845 48 H 5.884018 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288421 6.767349 27 C 4.877298 7.243260 6.561711 10.530332 7.377812 28 C 6.126836 8.530623 7.910376 11.865961 8.755130 29 C 6.576016 8.989336 8.553932 12.910052 9.549223 30 C 5.870151 8.219094 7.962903 12.722841 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764550 32 H 6.785721 7.984634 7.082779 8.880392 7.163824 33 H 5.739850 7.647300 7.230531 11.274133 8.085512 34 H 2.440576 4.189890 3.175288 7.094583 3.780697 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742033 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401500 40 H 3.784572 4.022160 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775029 6.920302 42 H 7.639172 10.054605 9.629458 13.928012 10.619021 43 H 6.510930 8.775451 8.659522 13.611423 9.864671 44 H 3.387556 5.160651 5.010417 9.858807 6.122904 45 H 2.569594 3.956143 3.547217 8.105841 4.479176 46 H 2.769332 4.791462 4.198196 8.597399 5.102189 47 H 2.685131 4.464745 4.392200 9.447993 5.588155 48 H 3.436935 5.698752 5.407208 10.257780 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025834 7.925225 6.718582 27 C 8.702356 9.609273 9.365982 8.151931 7.069592 28 C 10.082459 10.990686 10.724892 9.489888 8.430606 29 C 10.839064 11.846245 11.706688 10.527064 9.387253 30 C 10.316603 11.422690 11.445183 10.360500 9.133006 31 C 8.963087 10.091948 10.173921 9.140496 7.882358 32 H 7.932028 8.370553 8.093640 7.335646 6.839906 33 H 9.088242 10.046387 10.106994 9.216747 8.168251 34 H 5.105098 5.995793 5.839287 4.726787 3.539101 35 H 6.797043 8.065450 8.393845 7.543034 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263760 9.056431 8.681530 7.414569 6.433128 42 H 11.915778 12.912220 12.744278 11.544226 10.425867 43 H 11.040887 12.199056 12.305120 11.267113 10.007130 44 H 7.076800 8.229007 8.539953 7.771955 6.543465 45 H 5.409915 6.503089 6.797952 6.086240 4.904922 46 H 6.455304 7.445013 7.325345 6.172315 4.940651 47 H 6.782600 7.941488 8.097283 7.135715 5.821659 48 H 7.837347 8.942429 8.944959 7.838033 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626310 5.613467 6.430385 7.190244 7.201225 33 H 3.165540 3.688730 4.093386 4.082914 3.606008 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308995 8.318915 9.601052 10.029753 9.215690 37 H 8.331536 9.142543 10.508412 11.151101 10.504483 38 H 10.046119 10.630316 12.013479 12.839005 12.368965 39 H 8.149188 8.191939 9.477363 10.607110 10.581927 40 H 5.904989 6.139356 7.478314 8.484650 8.322844 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975480 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649066 4.727847 5.433579 5.217389 47 H 4.007877 4.724285 5.633889 5.957078 5.405070 48 H 2.671970 3.194764 3.927383 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466827 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023623 4.981174 0.000000 35 H 2.827907 7.126651 4.780191 3.483850 0.000000 36 H 7.860917 8.795546 8.574462 5.230538 5.211481 37 H 9.129058 8.393148 9.261679 5.632883 6.806445 38 H 11.022798 9.123247 10.880922 7.017998 8.931541 39 H 9.437730 7.382169 9.493417 5.012826 8.081815 40 H 7.130764 6.479324 7.590647 2.756808 5.632946 41 H 3.363415 5.279279 4.251908 3.182750 4.521279 42 H 3.383811 7.968608 4.847261 6.933354 6.052419 43 H 2.132497 7.987011 4.103281 6.554115 4.562709 44 H 2.800018 5.158783 2.677951 3.644743 2.561293 45 H 4.098949 4.602361 3.784041 2.559299 3.028776 46 H 4.242226 7.415055 6.258999 2.653796 3.060115 47 H 4.428845 8.596129 6.840315 3.881971 2.514162 48 H 3.069509 7.887976 5.750335 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950952 2.470217 0.000000 41 H 8.221487 8.815219 10.099835 7.351949 5.456929 42 H 11.091021 12.233357 13.910169 11.583264 9.503008 43 H 9.723187 11.144952 13.113460 11.541371 9.239346 44 H 6.056311 7.087361 9.032846 8.286830 6.107799 45 H 4.864610 5.513140 7.318922 6.656110 4.598733 46 H 5.799015 6.885490 8.468983 6.399584 4.061890 47 H 5.351709 6.963014 8.869605 7.555408 5.164425 48 H 6.691914 8.110871 9.929652 8.105686 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513878 0.000000 45 H 4.571386 7.186943 6.069498 1.770132 0.000000 46 H 3.490849 6.387299 6.050752 4.763299 4.411551 47 H 4.893553 6.870190 5.983267 4.909133 4.829104 48 H 3.557951 5.131631 4.544970 4.417824 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516975220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000027 -0.000013 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2453 1409. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000159 0.000000700 0.000000231 2 9 0.000000313 0.000001109 0.000000637 3 9 -0.000000397 0.000000425 -0.000000057 4 8 -0.000000235 0.000000015 -0.000000109 5 7 0.000000833 -0.000000289 0.000000100 6 7 0.000000717 -0.000000432 0.000000465 7 7 0.000001009 -0.000000685 0.000000211 8 7 -0.000000123 -0.000000059 -0.000000114 9 7 -0.000000464 -0.000002129 -0.000001117 10 6 0.000000865 -0.000000865 0.000000378 11 6 0.000000897 0.000000288 0.000000738 12 6 0.000000406 0.000000012 0.000000356 13 6 0.000000160 0.000000387 0.000000102 14 6 -0.000000216 0.000000496 0.000000207 15 6 -0.000000532 0.000000881 -0.000000043 16 6 -0.000000433 0.000000642 -0.000000068 17 6 -0.000000130 0.000000304 0.000000070 18 6 -0.000000172 -0.000000090 -0.000000067 19 6 -0.000000469 -0.000001721 -0.000001011 20 6 -0.000000212 -0.000000515 -0.000000313 21 6 -0.000000079 -0.000000673 -0.000000352 22 6 -0.000000050 -0.000001134 -0.000000565 23 6 -0.000000392 -0.000001338 -0.000000717 24 6 -0.000000499 -0.000001182 -0.000000698 25 6 -0.000000429 -0.000000769 -0.000000553 26 6 0.000000000 0.000000538 0.000000249 27 6 -0.000000219 0.000000408 0.000000053 28 6 -0.000000114 0.000000530 0.000000134 29 6 -0.000000060 0.000000969 0.000000346 30 6 0.000000131 0.000001143 0.000000521 31 6 0.000000242 0.000000901 0.000000540 32 1 0.000000995 -0.000001134 0.000000160 33 1 0.000000932 0.000000165 0.000000690 34 1 -0.000000146 -0.000000148 -0.000000175 35 1 -0.000000021 0.000000921 0.000000348 36 1 -0.000000030 0.000000242 0.000000064 37 1 0.000000054 -0.000000493 -0.000000164 38 1 -0.000000047 -0.000001228 -0.000000536 39 1 -0.000000664 -0.000001359 -0.000000934 40 1 -0.000000553 -0.000000612 -0.000000608 41 1 -0.000000284 0.000000088 -0.000000153 42 1 -0.000000056 0.000001104 0.000000391 43 1 0.000000275 0.000001427 0.000000722 44 1 0.000000679 0.000000481 0.000000608 45 1 0.000000568 0.000000070 0.000000370 46 1 -0.000000792 0.000000550 -0.000000282 47 1 -0.000000777 0.000001037 -0.000000070 48 1 -0.000000641 0.000001024 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000043 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 16 100 DE= 3.18D-12 DEPred=-5.87D-11 R=-5.42D-02 Trust test=-5.42D-02 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00277 0.00311 0.00421 0.00660 Eigenvalues --- 0.00858 0.01025 0.01437 0.01576 0.01654 Eigenvalues --- 0.01823 0.01917 0.02070 0.02124 0.02127 Eigenvalues --- 0.02177 0.02190 0.02217 0.02223 0.02233 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02272 Eigenvalues --- 0.02293 0.02297 0.02308 0.02362 0.02496 Eigenvalues --- 0.02504 0.02554 0.02640 0.03213 0.04394 Eigenvalues --- 0.04697 0.04952 0.05203 0.05473 0.05529 Eigenvalues --- 0.05623 0.06010 0.06741 0.06900 0.07113 Eigenvalues --- 0.07381 0.08435 0.08571 0.09553 0.12658 Eigenvalues --- 0.15315 0.15660 0.15852 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16024 0.16090 0.16297 0.17286 0.17507 Eigenvalues --- 0.18804 0.19431 0.21313 0.22020 0.22174 Eigenvalues --- 0.22810 0.23140 0.23281 0.23427 0.23724 Eigenvalues --- 0.24129 0.24568 0.24828 0.24988 0.25001 Eigenvalues --- 0.25193 0.25667 0.25826 0.26154 0.27043 Eigenvalues --- 0.28142 0.29528 0.29897 0.30233 0.31638 Eigenvalues --- 0.32281 0.33154 0.34109 0.34571 0.34661 Eigenvalues --- 0.34711 0.34894 0.34957 0.35160 0.35515 Eigenvalues --- 0.35542 0.35572 0.35598 0.35646 0.35660 Eigenvalues --- 0.35813 0.35962 0.36030 0.36321 0.36467 Eigenvalues --- 0.38581 0.40497 0.40954 0.42617 0.42758 Eigenvalues --- 0.43321 0.43658 0.46092 0.46201 0.46950 Eigenvalues --- 0.47155 0.47294 0.47554 0.47794 0.48049 Eigenvalues --- 0.48564 0.48758 0.50602 0.51474 0.52313 Eigenvalues --- 0.52952 0.53327 0.54024 0.56571 0.60024 Eigenvalues --- 0.65360 0.67109 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.90883115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77905 0.22095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.877281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926427 6.673674 2 9 0 -1.989187 10.819256 2.821689 3 9 0 2.367814 9.375961 -0.054684 4 8 0 1.084457 8.418376 4.470082 5 7 0 1.125830 11.197555 5.089225 6 7 0 2.143355 10.918533 5.935418 7 7 0 2.702017 12.623215 4.566715 8 7 0 -0.492367 7.381517 6.489989 9 7 0 3.769347 4.254690 11.990052 10 6 0 3.060310 11.796710 5.583433 11 6 0 1.480095 12.213173 4.284130 12 6 0 -0.101813 10.427954 5.115951 13 6 0 -0.055075 9.191354 4.179760 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369017 7.117976 3.443995 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193866 7.228647 8.034174 18 6 0 -0.874552 7.012711 7.765494 19 6 0 2.985409 4.722484 11.278579 20 6 0 0.121004 6.429782 8.682258 21 6 0 -0.114477 6.371314 10.060174 22 6 0 0.818214 5.810003 10.914141 23 6 0 2.013890 5.301819 10.397222 24 6 0 2.264411 5.361842 9.023742 25 6 0 1.322468 5.922329 8.177960 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179054 9.294860 1.966310 28 6 0 1.283543 9.734261 0.658468 29 6 0 0.320780 10.524758 0.057937 30 6 0 -0.791020 10.885643 0.808394 31 6 0 -0.892833 10.445729 2.114720 32 1 0 4.018901 11.848100 6.080581 33 1 0 0.824955 12.618493 3.526690 34 1 0 0.912619 7.973319 5.323015 35 1 0 -2.207694 8.974838 4.140722 36 1 0 -2.744133 7.002848 8.934783 37 1 0 -1.027567 6.782075 10.475294 38 1 0 0.628873 5.770785 11.980389 39 1 0 3.191681 4.967652 8.624574 40 1 0 1.511226 5.963498 7.112511 41 1 0 1.954042 8.677391 2.399043 42 1 0 0.441164 10.847256 -0.969012 43 1 0 -1.579465 11.502613 0.394523 44 1 0 -0.929760 11.081036 4.841464 45 1 0 -0.239952 10.104690 6.146944 46 1 0 -0.486920 6.499187 3.616897 47 1 0 -2.260027 6.514181 3.627459 48 1 0 -1.377305 7.427937 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917740 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799737 0.000000 5 N 5.482048 3.871455 5.596475 2.847610 0.000000 6 N 5.977194 5.175236 6.189607 3.085330 1.352499 7 N 7.665678 5.320411 5.658063 4.506274 2.188582 8 N 2.551362 5.245469 7.415605 2.764323 4.375254 9 N 9.342020 12.661482 13.163107 9.005269 10.139673 10 C 7.254647 5.837814 6.174782 4.068990 2.084573 11 C 6.630344 4.014681 5.259575 3.819894 1.343563 12 C 4.117896 2.996487 5.825909 2.421319 1.449174 13 C 4.045198 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697771 3.804122 5.594922 2.960310 5.057075 16 C 1.734566 4.218178 7.165837 2.938725 4.277945 17 C 1.718387 6.332801 9.531501 4.986544 5.953599 18 C 2.540037 6.338250 8.789373 4.083302 5.355078 19 C 8.187406 11.551460 12.266993 7.976770 9.148370 20 C 3.984808 7.620148 9.490115 4.756593 6.054025 21 C 4.699681 8.700253 10.839743 6.072647 7.038558 22 C 6.072287 9.922797 11.637544 6.957039 7.940402 23 C 6.758193 10.190949 11.223468 6.760752 7.982680 24 C 6.291555 9.292036 9.926815 5.609859 7.129680 25 C 4.977350 7.977255 8.988701 4.476077 6.116123 26 C 5.273590 2.369995 3.620765 2.360584 3.012923 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668801 29 C 7.835930 3.614001 2.350057 4.948441 5.139515 30 C 6.923995 2.343793 3.605867 4.797163 4.700756 31 C 5.610634 1.356952 4.059869 3.683418 3.672591 32 H 8.042951 6.912020 6.817553 4.792460 3.126637 33 H 6.810440 3.413749 5.071555 4.312576 2.133332 34 H 4.118742 4.772470 5.744967 0.977292 3.239724 35 H 2.847545 2.278040 6.220739 3.355054 4.117342 36 H 2.453638 7.246021 10.610098 6.049412 6.881896 37 H 4.423388 8.706389 11.363859 6.572724 7.289947 38 H 6.768910 10.780681 12.683225 7.976341 8.785496 39 H 7.115219 9.734276 9.769415 5.797214 7.455074 40 H 4.919304 7.364946 7.984192 3.631940 5.624728 41 H 6.569800 4.507247 2.584567 2.261076 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360229 2.554600 4.506157 5.763608 5.426961 44 H 4.183800 2.295736 6.144391 3.359279 2.073743 45 H 3.538309 3.824624 6.766955 2.722055 2.044134 46 H 4.193661 4.642430 5.468623 2.623059 5.181059 47 H 3.433579 4.388199 6.569998 3.939740 5.961105 48 H 4.592878 3.472056 4.882124 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432610 0.000000 9 N 9.149276 11.237319 7.628234 0.000000 10 C 1.317533 1.358382 5.739102 9.921167 0.000000 11 C 2.200627 1.319500 5.665803 11.311913 2.087752 12 C 2.439872 3.603095 3.364713 10.017402 3.477220 13 C 3.301299 4.419158 2.967136 9.999876 4.296952 14 C 4.615489 5.900659 2.476433 10.045380 5.733947 15 C 5.743534 6.938406 3.180574 10.374792 6.788717 16 C 4.729649 6.442595 1.300667 8.885577 5.999326 17 C 6.068898 8.068104 2.302819 7.749407 7.381037 18 C 5.264256 7.382533 1.381664 6.857067 6.567433 19 C 8.224928 10.370679 6.488141 1.157405 9.082123 20 C 5.637723 7.871336 2.467401 5.383580 6.859019 21 C 6.541302 8.786183 3.729549 4.825828 7.717215 22 C 7.255396 9.500442 4.874464 3.505107 8.323707 23 C 7.174395 9.384625 5.086545 2.591374 8.151758 24 C 6.358398 8.531362 4.254271 3.505655 7.340075 25 C 5.537590 7.736027 2.876126 4.827037 6.652820 26 C 4.023001 4.375544 4.426774 11.337372 4.657859 27 C 4.395453 4.489930 5.188276 11.514701 4.783509 28 C 5.476128 5.062856 6.534210 12.830032 5.627244 29 C 6.166167 5.513881 7.205031 13.913366 6.297141 30 C 5.907454 5.417143 6.681962 13.776646 6.201917 31 C 4.903031 4.865868 5.356561 12.553369 5.429960 32 H 2.098294 2.150995 6.361566 9.625175 1.081061 33 H 3.229553 2.145934 6.159741 12.257698 3.146797 34 H 3.250236 5.039392 1.919907 8.150980 4.393030 35 H 5.092201 6.131670 3.316636 10.936947 6.147865 36 H 6.943797 8.962650 3.345273 7.701460 8.240402 37 H 6.911983 9.107141 4.065516 5.629614 8.110956 38 H 8.082985 10.306129 5.830620 3.487293 9.118372 39 H 6.613890 8.678343 4.894426 3.488332 7.476752 40 H 5.132009 7.228478 2.532330 5.639995 6.226082 41 H 4.191003 4.563748 4.939640 10.716486 4.592855 42 H 7.111518 6.237769 8.277652 14.915632 7.120107 43 H 6.700899 6.082271 7.437736 14.683272 6.966979 44 H 3.266065 3.955200 4.073744 10.944539 4.121088 45 H 2.527299 4.182736 2.756277 9.189064 3.751295 46 H 5.641322 6.969590 3.005528 9.657293 6.671870 47 H 6.641895 7.926183 3.474330 10.554223 7.748350 48 H 6.090519 6.952424 4.187089 11.338864 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976853 2.526393 1.506938 2.481673 17 C 7.239221 4.809187 4.825263 3.916772 4.665016 18 C 6.686484 4.391024 4.274988 3.672852 4.350970 19 C 10.358509 8.947699 8.922363 8.919751 9.277937 20 C 7.391770 5.362236 5.284863 4.937153 5.489370 21 C 8.368552 6.395454 6.521919 6.142964 6.775338 22 C 9.240981 7.469333 7.586044 7.340182 7.892899 23 C 9.242383 7.658021 7.620101 7.538593 7.942913 24 C 8.367784 6.821682 6.596161 6.599912 6.886174 25 C 7.400100 5.630731 5.345068 5.240328 5.575311 26 C 3.313171 2.515603 1.525463 2.537329 2.997995 27 C 3.738913 3.583959 2.536365 3.621036 3.662655 28 C 4.396483 4.719065 3.806066 4.763654 4.651901 29 C 4.696325 5.076560 4.348409 5.118541 5.091853 30 C 4.359018 4.386289 3.844260 4.417085 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639065 33 H 1.080374 2.860614 3.598088 4.874937 5.922503 34 H 4.402008 2.664053 1.930563 2.481864 3.077043 35 H 4.909905 2.738129 2.163833 1.091722 2.153310 36 H 8.162118 5.770328 5.884797 4.952559 5.661533 37 H 8.609048 6.547672 6.810589 6.305276 7.047594 38 H 10.072802 8.327283 8.545051 8.269004 8.869979 39 H 8.617805 7.278217 6.938116 7.076294 7.229265 40 H 6.859967 5.149710 4.633938 4.619292 4.804855 41 H 4.034840 3.830483 2.733433 3.865115 3.816598 42 H 5.526356 6.123513 5.431217 6.168415 6.054660 43 H 4.999485 5.062630 4.689744 5.088638 5.344960 44 H 2.720249 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079802 4.222639 2.784074 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171219 1.091845 48 H 5.884018 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288422 6.767349 27 C 4.877297 7.243259 6.561710 10.530331 7.377811 28 C 6.126836 8.530622 7.910375 11.865960 8.755129 29 C 6.576016 8.989336 8.553931 12.910052 9.549223 30 C 5.870151 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479225 7.764551 32 H 6.785722 7.984632 7.082782 8.880410 7.163832 33 H 5.739849 7.647296 7.230532 11.274143 8.085516 34 H 2.440575 4.189889 3.175288 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290541 9.775027 6.920301 42 H 7.639172 10.054605 9.629457 13.928011 10.619021 43 H 6.510930 8.775451 8.659523 13.611425 9.864672 44 H 3.387554 5.160646 5.010417 9.858813 6.122906 45 H 2.569594 3.956139 3.547218 8.105848 4.479180 46 H 2.769332 4.791463 4.198193 8.597390 5.102184 47 H 2.685131 4.464748 4.392198 9.447984 5.588151 48 H 3.436934 5.698754 5.407206 10.257773 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025835 7.925226 6.718583 27 C 8.702355 9.609272 9.365981 8.151931 7.069592 28 C 10.082458 10.990685 10.724891 9.489887 8.430605 29 C 10.839064 11.846245 11.706688 10.527064 9.387252 30 C 10.316604 11.422691 11.445184 10.360501 9.133007 31 C 8.963088 10.091950 10.173922 9.140497 7.882359 32 H 7.932034 8.370563 8.093655 7.335665 6.839920 33 H 9.088245 10.046393 10.107003 9.216757 8.168258 34 H 5.105098 5.995793 5.839288 4.726789 3.539102 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263758 9.056429 8.681528 7.414568 6.433128 42 H 11.915777 12.912219 12.744278 11.544225 10.425867 43 H 11.040889 12.199058 12.305122 11.267114 10.007131 44 H 7.076801 8.229011 8.539958 7.771961 6.543470 45 H 5.409918 6.503093 6.797958 6.086248 4.904928 46 H 6.455299 7.445006 7.325336 6.172305 4.940643 47 H 6.782597 7.941483 8.097276 7.135706 5.821651 48 H 7.837345 8.942425 8.944952 7.838026 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613465 6.430381 7.190241 7.201223 33 H 3.165538 3.688728 4.093384 4.082912 3.606006 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.308993 8.318914 9.601051 10.029753 9.215690 37 H 8.331536 9.142542 10.508411 11.151101 10.504484 38 H 10.046120 10.630314 12.013477 12.839005 12.368967 39 H 8.149190 8.191939 9.477362 10.607109 10.581927 40 H 5.904990 6.139356 7.478313 8.484649 8.322844 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319641 3.649067 4.727848 5.433581 5.217390 47 H 4.007877 4.724285 5.633890 5.957079 5.405071 48 H 2.671970 3.194763 3.927383 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466825 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023626 4.981176 0.000000 35 H 2.827907 7.126652 4.780190 3.483850 0.000000 36 H 7.860916 8.795542 8.574458 5.230537 5.211481 37 H 9.129059 8.393149 9.261680 5.632882 6.806447 38 H 11.022800 9.123255 10.880928 7.017998 8.931543 39 H 9.437732 7.382192 9.493429 5.012828 8.081814 40 H 7.130765 6.479341 7.590655 2.756811 5.632944 41 H 3.363415 5.279276 4.251907 3.182749 4.521279 42 H 3.383811 7.968604 4.847259 6.933354 6.052419 43 H 2.132497 7.987009 4.103279 6.554115 4.562709 44 H 2.800020 5.158783 2.677953 3.644744 2.561293 45 H 4.098950 4.602360 3.784041 2.559300 3.028778 46 H 4.242228 7.415054 6.258999 2.653793 3.060115 47 H 4.428845 8.596129 6.840314 3.881968 2.514162 48 H 3.069509 7.887975 5.750334 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950951 2.470217 0.000000 41 H 8.221486 8.815216 10.099833 7.351948 5.456929 42 H 11.091021 12.233356 13.910168 11.583263 9.503007 43 H 9.723187 11.144954 13.113462 11.541372 9.239346 44 H 6.056305 7.087361 9.032849 8.286837 6.107804 45 H 4.864605 5.513141 7.318925 6.656118 4.598740 46 H 5.799017 6.885487 8.468977 6.399573 4.061880 47 H 5.351713 6.963014 8.869601 7.555397 5.164415 48 H 6.691916 8.110870 9.929649 8.105677 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513881 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763299 4.411551 47 H 4.893553 6.870190 5.983267 4.909133 4.829105 48 H 3.557950 5.131632 4.544971 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516346724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2838 2415. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 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 0.000000128 0.000000614 0.000000196 2 9 0.000000335 0.000001125 0.000000708 3 9 -0.000000385 0.000000396 -0.000000088 4 8 -0.000000188 -0.000000027 -0.000000057 5 7 0.000000512 0.000000128 0.000000513 6 7 0.000001016 -0.000000838 0.000000076 7 7 0.000000757 -0.000000269 0.000000690 8 7 -0.000000070 0.000000113 -0.000000171 9 7 -0.000000385 -0.000002109 -0.000001039 10 6 0.000000938 -0.000000888 0.000000320 11 6 0.000001194 -0.000000249 0.000000161 12 6 0.000000302 0.000000092 0.000000416 13 6 0.000000158 0.000000374 0.000000092 14 6 -0.000000153 0.000000638 0.000000250 15 6 -0.000000583 0.000000858 -0.000000051 16 6 -0.000000441 0.000000591 -0.000000041 17 6 -0.000000127 0.000000237 -0.000000011 18 6 -0.000000246 -0.000000143 0.000000084 19 6 -0.000000668 -0.000001646 -0.000001195 20 6 -0.000000217 -0.000000508 -0.000000369 21 6 -0.000000091 -0.000000742 -0.000000279 22 6 0.000000004 -0.000001180 -0.000000597 23 6 -0.000000307 -0.000001360 -0.000000666 24 6 -0.000000492 -0.000001151 -0.000000586 25 6 -0.000000372 -0.000000764 -0.000000568 26 6 -0.000000028 0.000000574 0.000000219 27 6 -0.000000242 0.000000390 0.000000059 28 6 -0.000000153 0.000000557 0.000000137 29 6 -0.000000037 0.000000967 0.000000337 30 6 0.000000132 0.000001166 0.000000558 31 6 0.000000296 0.000000857 0.000000500 32 1 0.000000990 -0.000001130 0.000000178 33 1 0.000000937 0.000000172 0.000000713 34 1 -0.000000145 -0.000000123 -0.000000179 35 1 -0.000000014 0.000000934 0.000000351 36 1 -0.000000036 0.000000231 0.000000062 37 1 0.000000031 -0.000000516 -0.000000170 38 1 -0.000000070 -0.000001232 -0.000000556 39 1 -0.000000655 -0.000001314 -0.000000946 40 1 -0.000000537 -0.000000601 -0.000000607 41 1 -0.000000303 0.000000080 -0.000000171 42 1 -0.000000054 0.000001111 0.000000391 43 1 0.000000283 0.000001446 0.000000732 44 1 0.000000649 0.000000480 0.000000588 45 1 0.000000530 0.000000041 0.000000353 46 1 -0.000000786 0.000000552 -0.000000283 47 1 -0.000000765 0.000001044 -0.000000072 48 1 -0.000000644 0.000001022 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000079 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 16 101 DE= 3.27D-11 DEPred=-5.88D-12 R=-5.57D+00 Trust test=-5.57D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 Eigenvalues --- 0.00160 0.00244 0.00301 0.00423 0.00696 Eigenvalues --- 0.00854 0.01026 0.01479 0.01563 0.01661 Eigenvalues --- 0.01823 0.01918 0.02042 0.02125 0.02132 Eigenvalues --- 0.02178 0.02190 0.02218 0.02224 0.02233 Eigenvalues --- 0.02237 0.02244 0.02262 0.02265 0.02272 Eigenvalues --- 0.02294 0.02297 0.02304 0.02364 0.02467 Eigenvalues --- 0.02509 0.02559 0.02655 0.03226 0.04399 Eigenvalues --- 0.04702 0.04977 0.05222 0.05485 0.05538 Eigenvalues --- 0.05618 0.06002 0.06745 0.06956 0.07302 Eigenvalues --- 0.07624 0.08495 0.08554 0.09562 0.12659 Eigenvalues --- 0.15483 0.15758 0.15862 0.15976 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16018 Eigenvalues --- 0.16026 0.16097 0.16285 0.17346 0.17682 Eigenvalues --- 0.18787 0.19457 0.21353 0.22024 0.22289 Eigenvalues --- 0.22743 0.23100 0.23358 0.23480 0.23739 Eigenvalues --- 0.24130 0.24570 0.24851 0.24990 0.25001 Eigenvalues --- 0.25175 0.25654 0.25832 0.26160 0.27465 Eigenvalues --- 0.28207 0.29506 0.30014 0.30274 0.32010 Eigenvalues --- 0.32324 0.33177 0.34084 0.34586 0.34675 Eigenvalues --- 0.34722 0.34956 0.34991 0.35163 0.35522 Eigenvalues --- 0.35548 0.35576 0.35599 0.35650 0.35682 Eigenvalues --- 0.35814 0.35966 0.36037 0.36317 0.36496 Eigenvalues --- 0.38692 0.40593 0.41062 0.42642 0.42810 Eigenvalues --- 0.43391 0.43721 0.46113 0.46390 0.46943 Eigenvalues --- 0.47151 0.47296 0.47539 0.47883 0.48072 Eigenvalues --- 0.48586 0.48844 0.50642 0.51256 0.52393 Eigenvalues --- 0.52982 0.53483 0.54033 0.56707 0.60140 Eigenvalues --- 0.65678 0.67145 1.30345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.52458728D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31154 0.68846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 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D98 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D99 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 -0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.935685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926422 6.673671 2 9 0 -1.989184 10.819260 2.821694 3 9 0 2.367810 9.375961 -0.054687 4 8 0 1.084457 8.418371 4.470078 5 7 0 1.125833 11.197550 5.089225 6 7 0 2.143363 10.918524 5.935412 7 7 0 2.702015 12.623217 4.566719 8 7 0 -0.492368 7.381515 6.489988 9 7 0 3.769350 4.254704 11.990057 10 6 0 3.060315 11.796704 5.583429 11 6 0 1.480094 12.213174 4.284136 12 6 0 -0.101810 10.427949 5.115953 13 6 0 -0.055074 9.191351 4.179759 14 6 0 -1.351210 8.339294 4.373914 15 6 0 -1.369020 7.117976 3.443991 16 6 0 -1.478381 7.879586 5.803375 17 6 0 -2.193868 7.228642 8.034171 18 6 0 -0.874554 7.012708 7.765492 19 6 0 2.985410 4.722494 11.278582 20 6 0 0.121003 6.429782 8.682258 21 6 0 -0.114479 6.371314 10.060174 22 6 0 0.818212 5.810006 10.914141 23 6 0 2.013890 5.301825 10.397224 24 6 0 2.264413 5.361846 9.023744 25 6 0 1.322468 5.922331 8.177961 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179053 9.294858 1.966308 28 6 0 1.283541 9.734262 0.658467 29 6 0 0.320780 10.524763 0.057938 30 6 0 -0.791019 10.885649 0.808398 31 6 0 -0.892832 10.445732 2.114723 32 1 0 4.018907 11.848093 6.080574 33 1 0 0.824950 12.618499 3.526701 34 1 0 0.912619 7.973314 5.323012 35 1 0 -2.207693 8.974838 4.140721 36 1 0 -2.744136 7.002843 8.934779 37 1 0 -1.027570 6.782074 10.475292 38 1 0 0.628871 5.770790 11.980390 39 1 0 3.191683 4.967659 8.624578 40 1 0 1.511227 5.963499 7.112512 41 1 0 1.954039 8.677386 2.399039 42 1 0 0.441163 10.847262 -0.969010 43 1 0 -1.579464 11.502621 0.394529 44 1 0 -0.929757 11.081032 4.841468 45 1 0 -0.239947 10.104683 6.146945 46 1 0 -0.486924 6.499185 3.616893 47 1 0 -2.260031 6.514182 3.627455 48 1 0 -1.377307 7.427938 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647803 4.234231 4.799737 0.000000 5 N 5.482051 3.871451 5.596475 2.847612 0.000000 6 N 5.977200 5.175233 6.189601 3.085328 1.352499 7 N 7.665681 5.320406 5.658070 4.506281 2.188582 8 N 2.551362 5.245467 7.415606 2.764323 4.375253 9 N 9.342020 12.661477 13.163110 9.005268 10.139663 10 C 7.254652 5.837810 6.174781 4.068993 2.084573 11 C 6.630345 4.014676 5.259582 3.819900 1.343563 12 C 4.117897 2.996486 5.825909 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407236 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697770 3.804124 5.594921 2.960309 5.057075 16 C 1.734566 4.218177 7.165837 2.938725 4.277946 17 C 1.718386 6.332799 9.531501 4.986545 5.953600 18 C 2.540037 6.338248 8.789374 4.083303 5.355077 19 C 8.187407 11.551454 12.266996 7.976769 9.148361 20 C 3.984808 7.620145 9.490117 4.756594 6.054021 21 C 4.699680 8.700249 10.839745 6.072648 7.038555 22 C 6.072287 9.922792 11.637546 6.957039 7.940397 23 C 6.758193 10.190945 11.223471 6.760751 7.982673 24 C 6.291555 9.292033 9.926818 5.609858 7.129673 25 C 4.977351 7.977252 8.988704 4.476076 6.116117 26 C 5.273590 2.369995 3.620765 2.360584 3.012922 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070319 1.346332 4.037275 4.668801 29 C 7.835930 3.614001 2.350057 4.948441 5.139514 30 C 6.923995 2.343793 3.605867 4.797163 4.700754 31 C 5.610633 1.356952 4.059869 3.683418 3.672588 32 H 8.042957 6.912015 6.817550 4.792462 3.126637 33 H 6.810438 3.413744 5.071569 4.312584 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239725 35 H 2.847545 2.278041 6.220738 3.355054 4.117342 36 H 2.453638 7.246019 10.610098 6.049413 6.881897 37 H 4.423388 8.706385 11.363860 6.572725 7.289945 38 H 6.768910 10.780676 12.683227 7.976341 8.785490 39 H 7.115219 9.734273 9.769418 5.797213 7.455065 40 H 4.919305 7.364945 7.984196 3.631939 5.624723 41 H 6.569800 4.507247 2.584567 2.261077 3.778128 42 H 8.867532 4.502978 2.590885 5.991413 6.106856 43 H 7.360228 2.554600 4.506157 5.763608 5.426957 44 H 4.183799 2.295735 6.144392 3.359279 2.073743 45 H 3.538312 3.824624 6.766955 2.722054 2.044134 46 H 4.193659 4.642432 5.468623 2.623059 5.181060 47 H 3.433577 4.388200 6.569997 3.939739 5.961105 48 H 4.592877 3.472059 4.882122 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432612 0.000000 9 N 9.149265 11.237311 7.628234 0.000000 10 C 1.317533 1.358382 5.739103 9.921158 0.000000 11 C 2.200627 1.319500 5.665803 11.311904 2.087752 12 C 2.439872 3.603095 3.364710 10.017392 3.477220 13 C 3.301297 4.419161 2.967135 9.999873 4.296953 14 C 4.615489 5.900661 2.476433 10.045380 5.733948 15 C 5.743533 6.938409 3.180576 10.374797 6.788718 16 C 4.729651 6.442597 1.300667 8.885578 5.999329 17 C 6.068903 8.068106 2.302819 7.749407 7.381041 18 C 5.264258 7.382534 1.381664 6.857067 6.567436 19 C 8.224919 10.370672 6.488141 1.157405 9.082116 20 C 5.637721 7.871335 2.467401 5.383580 6.859019 21 C 6.541301 8.786181 3.729549 4.825828 7.717215 22 C 7.255392 9.500438 4.874463 3.505107 8.323705 23 C 7.174388 9.384620 5.086545 2.591374 8.151753 24 C 6.358389 8.531358 4.254271 3.505655 7.340069 25 C 5.537584 7.736026 2.876126 4.827037 6.652816 26 C 4.022996 4.375547 4.426774 11.337370 4.657857 27 C 4.395448 4.489936 5.188276 11.514701 4.783508 28 C 5.476122 5.062861 6.534211 12.830033 5.627242 29 C 6.166162 5.513882 7.205031 13.913365 6.297137 30 C 5.907448 5.417140 6.681961 13.776643 6.201913 31 C 4.903027 4.865866 5.356561 12.553366 5.429956 32 H 2.098294 2.150995 6.361568 9.625166 1.081061 33 H 3.229553 2.145934 6.159740 12.257689 3.146797 34 H 3.250235 5.039397 1.919908 8.150979 4.393032 35 H 5.092201 6.131670 3.316636 10.936946 6.147865 36 H 6.943803 8.962651 3.345274 7.701460 8.240406 37 H 6.911986 9.107140 4.065516 5.629614 8.110958 38 H 8.082982 10.306124 5.830620 3.487293 9.118370 39 H 6.613878 8.678339 4.894426 3.488332 7.476744 40 H 5.132001 7.228477 2.532331 5.639995 6.226078 41 H 4.190999 4.563758 4.939641 10.716488 4.592856 42 H 7.111512 6.237769 8.277653 14.915632 7.120103 43 H 6.700894 6.082266 7.437735 14.683268 6.966973 44 H 3.266066 3.955198 4.073740 10.944528 4.121088 45 H 2.527301 4.182735 2.756273 9.189051 3.751295 46 H 5.641320 6.969596 3.005530 9.657300 6.671872 47 H 6.641894 7.926186 3.474333 10.554231 7.748351 48 H 6.090516 6.952427 4.187090 11.338869 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391025 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976852 2.526393 1.506938 2.481673 17 C 7.239221 4.809186 4.825263 3.916772 4.665016 18 C 6.686483 4.391021 4.274988 3.672852 4.350971 19 C 10.358501 8.947689 8.922360 8.919752 9.277942 20 C 7.391768 5.362231 5.284862 4.937153 5.489373 21 C 8.368548 6.395449 6.521918 6.142964 6.775341 22 C 9.240975 7.469326 7.586041 7.340182 7.892903 23 C 9.242377 7.658013 7.620098 7.538593 7.942917 24 C 8.367780 6.821674 6.596159 6.599913 6.886179 25 C 7.400097 5.630724 5.345066 5.240329 5.575316 26 C 3.313174 2.515603 1.525463 2.537329 2.997996 27 C 3.738920 3.583959 2.536365 3.621035 3.662654 28 C 4.396489 4.719065 3.806066 4.763653 4.651901 29 C 4.696327 5.076560 4.348409 5.118541 5.091854 30 C 4.359017 4.386288 3.844260 4.417084 4.634198 31 C 3.668921 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221944 6.637960 7.639066 33 H 1.080374 2.860614 3.598092 4.874939 5.922507 34 H 4.402012 2.664052 1.930563 2.481865 3.077044 35 H 4.909904 2.738129 2.163833 1.091722 2.153310 36 H 8.162117 5.770327 5.884797 4.952559 5.661533 37 H 8.609045 6.547668 6.810588 6.305275 7.047596 38 H 10.072796 8.327276 8.545049 8.269003 8.869982 39 H 8.617799 7.278208 6.938113 7.076295 7.229270 40 H 6.859965 5.149704 4.633937 4.619293 4.804860 41 H 4.034849 3.830484 2.733434 3.865115 3.816597 42 H 5.526358 6.123513 5.431217 6.168414 6.054661 43 H 4.999481 5.062630 4.689744 5.088638 5.344962 44 H 2.720247 1.089659 2.184908 2.813069 4.225128 45 H 3.297626 1.089279 2.176735 2.737726 4.183441 46 H 6.079806 4.222639 2.784075 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452122 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288420 6.767348 27 C 4.877297 7.243259 6.561711 10.530332 7.377812 28 C 6.126836 8.530622 7.910376 11.865961 8.755130 29 C 6.576015 8.989335 8.553931 12.910051 9.549223 30 C 5.870151 8.219092 7.962902 12.722840 9.093085 31 C 4.531460 6.861649 6.611897 11.479222 7.764550 32 H 6.785725 7.984638 7.082786 8.880403 7.163833 33 H 5.739849 7.647293 7.230529 11.274135 8.085513 34 H 2.440577 4.189890 3.175289 7.094583 3.780698 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742033 2.723898 4.581610 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784572 4.022160 2.686851 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775029 6.920303 42 H 7.639172 10.054604 9.629458 13.928011 10.619021 43 H 6.510930 8.775449 8.659522 13.611422 9.864671 44 H 3.387552 5.160643 5.010412 9.858802 6.122899 45 H 2.569594 3.956139 3.547214 8.105836 4.479173 46 H 2.769332 4.791463 4.198195 8.597396 5.102187 47 H 2.685132 4.464749 4.392201 9.447991 5.588155 48 H 3.436934 5.698754 5.407207 10.257778 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070827 9.025834 7.925225 6.718582 27 C 8.702356 9.609272 9.365982 8.151932 7.069593 28 C 10.082458 10.990686 10.724892 9.489889 8.430607 29 C 10.839063 11.846244 11.706688 10.527064 9.387254 30 C 10.316602 11.422689 11.445182 10.360500 9.133007 31 C 8.963085 10.091947 10.173920 9.140496 7.882358 32 H 7.932036 8.370562 8.093651 7.335659 6.839918 33 H 9.088239 10.046386 10.106996 9.216753 8.168256 34 H 5.105098 5.995793 5.839287 4.726788 3.539101 35 H 6.797044 8.065450 8.393845 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263760 9.056431 8.681530 7.414571 6.433130 42 H 11.915777 12.912219 12.744278 11.544226 10.425868 43 H 11.040886 12.199055 12.305120 11.267113 10.007130 44 H 7.076793 8.229001 8.539948 7.771952 6.543462 45 H 5.409911 6.503084 6.797948 6.086237 4.904919 46 H 6.455303 7.445011 7.325342 6.172312 4.940648 47 H 6.782601 7.941489 8.097283 7.135713 5.821657 48 H 7.837347 8.942428 8.944957 7.838030 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626306 5.613463 6.430377 7.190235 7.201217 33 H 3.165545 3.688740 4.093396 4.082920 3.606008 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989141 5.046241 4.094208 36 H 7.308993 8.318914 9.601051 10.029752 9.215688 37 H 8.331535 9.142542 10.508411 11.151100 10.504481 38 H 10.046118 10.630315 12.013478 12.839004 12.368964 39 H 8.149189 8.191940 9.477364 10.607111 10.581927 40 H 5.904990 6.139357 7.478315 8.484651 8.322845 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920364 4.975483 4.040183 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319642 3.649068 4.727849 5.433582 5.217392 47 H 4.007877 4.724284 5.633889 5.957079 5.405071 48 H 2.671970 3.194762 3.927382 4.236569 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466821 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023628 4.981181 0.000000 35 H 2.827907 7.126652 4.780189 3.483850 0.000000 36 H 7.860915 8.795549 8.574454 5.230538 5.211481 37 H 9.129056 8.393154 9.261674 5.632883 6.806445 38 H 11.022797 9.123255 10.880919 7.017998 8.931541 39 H 9.437731 7.382183 9.493425 5.012826 8.081814 40 H 7.130765 6.479337 7.590654 2.756809 5.632945 41 H 3.363415 5.279276 4.251921 3.182750 4.521278 42 H 3.383811 7.968598 4.847267 6.933354 6.052418 43 H 2.132497 7.987002 4.103278 6.554115 4.562708 44 H 2.800020 5.158783 2.677949 3.644743 2.561292 45 H 4.098950 4.602361 3.784040 2.559298 3.028780 46 H 4.242229 7.415056 6.259005 2.653793 3.060115 47 H 4.428846 8.596130 6.840317 3.881969 2.514162 48 H 3.069511 7.887973 5.750339 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744366 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815218 10.099835 7.351950 5.456931 42 H 11.091020 12.233355 13.910168 11.583265 9.503009 43 H 9.723185 11.144951 13.113458 11.541372 9.239347 44 H 6.056302 7.087354 9.032840 8.286828 6.107797 45 H 4.864605 5.513136 7.318917 6.656107 4.598731 46 H 5.799017 6.885490 8.468981 6.399580 4.061886 47 H 5.351714 6.963016 8.869606 7.555405 5.164422 48 H 6.691917 8.110871 9.929651 8.105683 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974590 4.513881 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490849 6.387302 6.050755 4.763298 4.411551 47 H 4.893551 6.870190 5.983268 4.909132 4.829106 48 H 3.557948 5.131632 4.544973 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517080599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2367 79. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000711 0.000000272 2 9 0.000000373 0.000001091 0.000000653 3 9 -0.000000383 0.000000415 -0.000000053 4 8 -0.000000103 -0.000000027 -0.000000087 5 7 0.000000620 -0.000000139 0.000000461 6 7 0.000000625 -0.000000525 0.000000123 7 7 0.000001097 -0.000000451 0.000000551 8 7 -0.000000170 0.000000012 -0.000000036 9 7 -0.000000549 -0.000002081 -0.000001201 10 6 0.000000964 -0.000000771 0.000000246 11 6 0.000000996 -0.000000325 0.000000511 12 6 0.000000546 0.000000218 0.000000412 13 6 0.000000055 0.000000382 0.000000192 14 6 -0.000000192 0.000000617 0.000000142 15 6 -0.000000602 0.000000859 -0.000000049 16 6 -0.000000125 0.000000420 0.000000201 17 6 -0.000000103 0.000000278 0.000000055 18 6 -0.000000114 -0.000000030 -0.000000330 19 6 -0.000000228 -0.000001867 -0.000000777 20 6 -0.000000227 -0.000000513 -0.000000301 21 6 -0.000000126 -0.000000650 -0.000000381 22 6 -0.000000238 -0.000001064 -0.000000513 23 6 -0.000000387 -0.000001325 -0.000000800 24 6 -0.000000492 -0.000001151 -0.000000867 25 6 -0.000000441 -0.000000752 -0.000000585 26 6 -0.000000023 0.000000551 0.000000248 27 6 -0.000000093 0.000000367 -0.000000010 28 6 -0.000000176 0.000000582 0.000000092 29 6 -0.000000049 0.000000956 0.000000360 30 6 0.000000180 0.000001114 0.000000516 31 6 0.000000072 0.000000982 0.000000480 32 1 0.000000996 -0.000001121 0.000000183 33 1 0.000000901 0.000000221 0.000000613 34 1 -0.000000192 -0.000000144 -0.000000140 35 1 -0.000000035 0.000000960 0.000000331 36 1 -0.000000045 0.000000239 0.000000066 37 1 0.000000072 -0.000000516 -0.000000161 38 1 -0.000000052 -0.000001246 -0.000000487 39 1 -0.000000633 -0.000001360 -0.000000933 40 1 -0.000000539 -0.000000613 -0.000000564 41 1 -0.000000285 0.000000093 -0.000000142 42 1 -0.000000057 0.000001100 0.000000407 43 1 0.000000278 0.000001417 0.000000742 44 1 0.000000611 0.000000469 0.000000576 45 1 0.000000520 0.000000011 0.000000337 46 1 -0.000000759 0.000000546 -0.000000265 47 1 -0.000000767 0.000001040 -0.000000068 48 1 -0.000000638 0.000001019 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000618 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 0.000000038 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 16 102 DE= -5.64D-11 DEPred=-9.94D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 Eigenvalues --- 0.00231 0.00275 0.00307 0.00421 0.00663 Eigenvalues --- 0.00863 0.01028 0.01452 0.01562 0.01653 Eigenvalues --- 0.01823 0.01922 0.02059 0.02124 0.02129 Eigenvalues --- 0.02177 0.02190 0.02218 0.02224 0.02233 Eigenvalues --- 0.02237 0.02240 0.02263 0.02264 0.02272 Eigenvalues --- 0.02291 0.02297 0.02305 0.02361 0.02497 Eigenvalues --- 0.02503 0.02572 0.02646 0.03215 0.04393 Eigenvalues --- 0.04694 0.04961 0.05200 0.05484 0.05535 Eigenvalues --- 0.05621 0.06007 0.06750 0.06916 0.07176 Eigenvalues --- 0.07364 0.08451 0.08565 0.09540 0.12668 Eigenvalues --- 0.15321 0.15717 0.15850 0.15976 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16024 0.16093 0.16287 0.17312 0.17514 Eigenvalues --- 0.18805 0.19429 0.21319 0.22023 0.22215 Eigenvalues --- 0.22777 0.23115 0.23314 0.23434 0.23755 Eigenvalues --- 0.24132 0.24568 0.24847 0.24990 0.25002 Eigenvalues --- 0.25197 0.25664 0.25825 0.26144 0.27133 Eigenvalues --- 0.28186 0.29508 0.29940 0.30242 0.31736 Eigenvalues --- 0.32272 0.33164 0.34126 0.34581 0.34667 Eigenvalues --- 0.34715 0.34929 0.34958 0.35179 0.35518 Eigenvalues --- 0.35546 0.35572 0.35598 0.35640 0.35667 Eigenvalues --- 0.35814 0.35969 0.36032 0.36313 0.36468 Eigenvalues --- 0.38584 0.40581 0.41191 0.42620 0.42779 Eigenvalues --- 0.43326 0.43686 0.46105 0.46242 0.46960 Eigenvalues --- 0.47158 0.47294 0.47542 0.47844 0.48063 Eigenvalues --- 0.48568 0.48766 0.50611 0.51313 0.52385 Eigenvalues --- 0.52955 0.53450 0.54010 0.56570 0.60078 Eigenvalues --- 0.65247 0.67149 1.30353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.22090112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31178848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27111 0.00000 0.00000 0.00001 0.00001 1.27112 D6 -0.83632 -0.00000 0.00000 0.00000 0.00000 -0.83631 D7 -2.93515 0.00000 0.00000 0.00000 0.00000 -2.93514 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 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-3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.255543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926429 6.673676 2 9 0 -1.989193 10.819251 2.821685 3 9 0 2.367815 9.375963 -0.054682 4 8 0 1.084457 8.418384 4.470085 5 7 0 1.125827 11.197557 5.089227 6 7 0 2.143342 10.918541 5.935434 7 7 0 2.702026 12.623205 4.566718 8 7 0 -0.492367 7.381520 6.489990 9 7 0 3.769349 4.254683 11.990047 10 6 0 3.060304 11.796710 5.583450 11 6 0 1.480107 12.213163 4.284122 12 6 0 -0.101818 10.427960 5.115948 13 6 0 -0.055076 9.191358 4.179760 14 6 0 -1.351210 8.339298 4.373916 15 6 0 -1.369015 7.117977 3.443997 16 6 0 -1.478380 7.879592 5.803378 17 6 0 -2.193865 7.228650 8.034176 18 6 0 -0.874551 7.012713 7.765495 19 6 0 2.985410 4.722479 11.278574 20 6 0 0.121006 6.429784 8.682258 21 6 0 -0.114473 6.371317 10.060174 22 6 0 0.818218 5.810004 10.914139 23 6 0 2.013892 5.301816 10.397219 24 6 0 2.264411 5.361837 9.023738 25 6 0 1.322467 5.922327 8.177958 26 6 0 0.069883 9.649343 2.730045 27 6 0 1.179054 9.294862 1.966311 28 6 0 1.283542 9.734262 0.658468 29 6 0 0.320778 10.524755 0.057935 30 6 0 -0.791024 10.885638 0.808391 31 6 0 -0.892837 10.445726 2.114717 32 1 0 4.018889 11.848104 6.080609 33 1 0 0.824978 12.618476 3.526669 34 1 0 0.912618 7.973327 5.323019 35 1 0 -2.207695 8.974838 4.140721 36 1 0 -2.744131 7.002850 8.934784 37 1 0 -1.027561 6.782081 10.475295 38 1 0 0.628879 5.770788 11.980388 39 1 0 3.191678 4.967644 8.624569 40 1 0 1.511223 5.963494 7.112508 41 1 0 1.954043 8.677397 2.399046 42 1 0 0.441162 10.847251 -0.969015 43 1 0 -1.579471 11.502605 0.394518 44 1 0 -0.929763 11.081044 4.841455 45 1 0 -0.239963 10.104698 6.146941 46 1 0 -0.486916 6.499190 3.616900 47 1 0 -2.260023 6.514180 3.627462 48 1 0 -1.377303 7.427936 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482046 3.871461 5.596476 2.847605 0.000000 6 N 5.977183 5.175243 6.189623 3.085332 1.352499 7 N 7.665677 5.320425 5.658058 4.506261 2.188582 8 N 2.551362 5.245469 7.415604 2.764322 4.375252 9 N 9.342020 12.661486 13.163104 9.005269 10.139676 10 C 7.254638 5.837824 6.174795 4.068985 2.084573 11 C 6.630347 4.014692 5.259558 3.819878 1.343563 12 C 4.117896 2.996487 5.825908 2.421319 1.449174 13 C 4.045198 2.869705 4.882109 1.407237 2.499299 14 C 2.847116 2.994431 5.875228 2.438848 3.849289 15 C 3.697772 3.804120 5.594922 2.960311 5.057073 16 C 1.734566 4.218178 7.165837 2.938724 4.277943 17 C 1.718386 6.332801 9.531500 4.986542 5.953596 18 C 2.540037 6.338250 8.789372 4.083301 5.355076 19 C 8.187406 11.551463 12.266990 7.976770 9.148372 20 C 3.984808 7.620150 9.490113 4.756592 6.054024 21 C 4.699681 8.700254 10.839740 6.072644 7.038555 22 C 6.072287 9.922799 11.637541 6.957037 7.940401 23 C 6.758192 10.190952 11.223465 6.760751 7.982682 24 C 6.291554 9.292038 9.926813 5.609860 7.129683 25 C 4.977350 7.977257 8.988700 4.476078 6.116125 26 C 5.273590 2.369995 3.620765 2.360585 3.012926 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037276 4.668804 29 C 7.835931 3.614001 2.350057 4.948442 5.139520 30 C 6.923995 2.343793 3.605867 4.797164 4.700763 31 C 5.610634 1.356952 4.059869 3.683418 3.672596 32 H 8.042938 6.912031 6.817575 4.792458 3.126637 33 H 6.810449 3.413762 5.071520 4.312555 2.133332 34 H 4.118740 4.772469 5.744968 0.977292 3.239719 35 H 2.847546 2.278039 6.220740 3.355054 4.117343 36 H 2.453638 7.246022 10.610098 6.049410 6.881893 37 H 4.423389 8.706390 11.363856 6.572720 7.289941 38 H 6.768911 10.780683 12.683222 7.976338 8.785493 39 H 7.115218 9.734279 9.769413 5.797217 7.455079 40 H 4.919303 7.364948 7.984192 3.631944 5.624733 41 H 6.569800 4.507247 2.584567 2.261077 3.778125 42 H 8.867533 4.502978 2.590885 5.991413 6.106863 43 H 7.360229 2.554600 4.506157 5.763608 5.426968 44 H 4.183806 2.295735 6.144386 3.359279 2.073744 45 H 3.538305 3.824621 6.766956 2.722056 2.044134 46 H 4.193662 4.642428 5.468622 2.623060 5.181056 47 H 3.433581 4.388196 6.569998 3.939740 5.961104 48 H 4.592879 3.472053 4.882124 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432603 0.000000 9 N 9.149275 11.237311 7.628234 0.000000 10 C 1.317533 1.358382 5.739093 9.921159 0.000000 11 C 2.200627 1.319500 5.665799 11.311910 2.087752 12 C 2.439871 3.603095 3.364717 10.017411 3.477219 13 C 3.301302 4.419154 2.967137 9.999878 4.296953 14 C 4.615488 5.900657 2.476433 10.045379 5.733946 15 C 5.743535 6.938401 3.180572 10.374787 6.788717 16 C 4.729643 6.442591 1.300667 8.885578 5.999320 17 C 6.068886 8.068100 2.302819 7.749407 7.381025 18 C 5.264246 7.382526 1.381664 6.857067 6.567422 19 C 8.224926 10.370670 6.488141 1.157405 9.082114 20 C 5.637715 7.871328 2.467401 5.383580 6.859008 21 C 6.541289 8.786173 3.729548 4.825828 7.717199 22 C 7.255385 9.500432 4.874463 3.505107 8.323692 23 C 7.174391 9.384616 5.086545 2.591374 8.151748 24 C 6.358399 8.531354 4.254271 3.505655 7.340070 25 C 5.537591 7.736020 2.876126 4.827037 6.652814 26 C 4.023011 4.375545 4.426774 11.337373 4.657867 27 C 4.395466 4.489925 5.188275 11.514700 4.783518 28 C 5.476143 5.062856 6.534209 12.830031 5.627257 29 C 6.166183 5.513888 7.205031 13.913365 6.297158 30 C 5.907467 5.417154 6.681962 13.776647 6.201933 31 C 4.903042 4.865877 5.356561 12.553371 5.429972 32 H 2.098294 2.150995 6.361556 9.625163 1.081061 33 H 3.229553 2.145934 6.159739 12.257696 3.146797 34 H 3.250234 5.039379 1.919906 8.150981 4.393022 35 H 5.092200 6.131673 3.316637 10.936948 6.147865 36 H 6.943784 8.962646 3.345273 7.701459 8.240389 37 H 6.911965 9.107131 4.065516 5.629614 8.110937 38 H 8.082972 10.306118 5.830620 3.487293 9.118355 39 H 6.613897 8.678337 4.894426 3.488332 7.476751 40 H 5.132015 7.228473 2.532330 5.639996 6.226081 41 H 4.191015 4.563736 4.939640 10.716484 4.592860 42 H 7.111534 6.237777 8.277652 14.915631 7.120125 43 H 6.700912 6.082287 7.437736 14.683274 6.966996 44 H 3.266063 3.955203 4.073752 10.944551 4.121089 45 H 2.527294 4.182736 2.756282 9.189077 3.751292 46 H 5.641323 6.969581 3.005525 9.657287 6.671867 47 H 6.641894 7.926179 3.474328 10.554216 7.748348 48 H 6.090524 6.952422 4.187087 11.338859 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391015 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897815 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976855 2.526393 1.506938 2.481673 17 C 7.239223 4.809189 4.825263 3.916772 4.665015 18 C 6.686482 4.391028 4.274989 3.672851 4.350968 19 C 10.358506 8.947707 8.922366 8.919751 9.277932 20 C 7.391768 5.362242 5.284864 4.937152 5.489367 21 C 8.368550 6.395458 6.521919 6.142963 6.775336 22 C 9.240978 7.469338 7.586044 7.340181 7.892896 23 C 9.242380 7.658029 7.620103 7.538593 7.942908 24 C 8.367781 6.821691 6.596164 6.599911 6.886169 25 C 7.400097 5.630740 5.345071 5.240327 5.575306 26 C 3.313164 2.515603 1.525463 2.537329 2.997994 27 C 3.738898 3.583959 2.536365 3.621036 3.662655 28 C 4.396471 4.719064 3.806066 4.763654 4.651900 29 C 4.696320 5.076559 4.348409 5.118541 5.091852 30 C 4.359021 4.386288 3.844260 4.417084 4.634195 31 C 3.668925 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221946 6.637958 7.639066 33 H 1.080374 2.860615 3.598077 4.874935 5.922493 34 H 4.401995 2.664054 1.930563 2.481864 3.077043 35 H 4.909908 2.738129 2.163833 1.091722 2.153310 36 H 8.162120 5.770330 5.884797 4.952559 5.661532 37 H 8.609046 6.547674 6.810588 6.305275 7.047593 38 H 10.072800 8.327287 8.545051 8.269003 8.869976 39 H 8.617801 7.278227 6.938120 7.076293 7.229258 40 H 6.859964 5.149720 4.633942 4.619291 4.804849 41 H 4.034820 3.830482 2.733434 3.865116 3.816599 42 H 5.526353 6.123513 5.431217 6.168414 6.054659 43 H 4.999493 5.062630 4.689744 5.088637 5.344958 44 H 2.720255 1.089659 2.184909 2.813073 4.225131 45 H 3.297629 1.089279 2.176735 2.737723 4.183440 46 H 6.079790 4.222639 2.784074 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171219 1.091845 48 H 5.884011 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288423 6.767349 27 C 4.877298 7.243259 6.561709 10.530331 7.377810 28 C 6.126836 8.530622 7.910374 11.865959 8.755128 29 C 6.576015 8.989336 8.553931 12.910051 9.549222 30 C 5.870151 8.219093 7.962903 12.722843 9.093087 31 C 4.531460 6.861650 6.611899 11.479227 7.764552 32 H 6.785713 7.984616 7.082767 8.880397 7.163816 33 H 5.739851 7.647304 7.230534 11.274142 8.085517 34 H 2.440574 4.189887 3.175286 7.094584 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290540 9.775025 6.920299 42 H 7.639172 10.054605 9.629457 13.928010 10.619020 43 H 6.510930 8.775451 8.659523 13.611426 9.864673 44 H 3.387561 5.160655 5.010426 9.858825 6.122916 45 H 2.569593 3.956140 3.547223 8.105861 4.479188 46 H 2.769332 4.791462 4.198191 8.597383 5.102180 47 H 2.685131 4.464747 4.392196 9.447977 5.588146 48 H 3.436934 5.698753 5.407204 10.257768 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025836 7.925227 6.718584 27 C 8.702353 9.609270 9.365980 8.151930 7.069591 28 C 10.082456 10.990683 10.724889 9.489886 8.430604 29 C 10.839063 11.846244 11.706687 10.527063 9.387252 30 C 10.316604 11.422691 11.445184 10.360502 9.133007 31 C 8.963088 10.091950 10.173924 9.140499 7.882360 32 H 7.932012 8.370541 8.093640 7.335657 6.839912 33 H 9.088248 10.046395 10.107002 9.216754 8.168256 34 H 5.105095 5.995791 5.839288 4.726790 3.539104 35 H 6.797045 8.065452 8.393846 7.543034 6.170830 36 H 2.929239 4.246299 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263755 9.056426 8.681526 7.414567 6.433127 42 H 11.915776 12.912218 12.744277 11.544224 10.425866 43 H 11.040889 12.199059 12.305123 11.267115 10.007131 44 H 7.076811 8.229021 8.539970 7.771973 6.543481 45 H 5.409924 6.503101 6.797970 6.086262 4.904941 46 H 6.455296 7.445002 7.325330 6.172298 4.940636 47 H 6.782594 7.941479 8.097270 7.135698 5.821643 48 H 7.837342 8.942422 8.944948 7.838020 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626320 5.613480 6.430401 7.190263 7.201242 33 H 3.165521 3.688698 4.093354 4.082891 3.605999 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094208 36 H 7.308994 8.318914 9.601051 10.029753 9.215690 37 H 8.331535 9.142540 10.508409 11.151100 10.504483 38 H 10.046119 10.630312 12.013475 12.839004 12.368967 39 H 8.149191 8.191940 9.477362 10.607109 10.581928 40 H 5.904992 6.139357 7.478313 8.484649 8.322845 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987983 4.920358 4.975478 4.040178 45 H 3.461001 4.488554 5.708032 6.129183 5.423436 46 H 3.319639 3.649066 4.727846 5.433579 5.217388 47 H 4.007876 4.724285 5.633889 5.957078 5.405069 48 H 2.671969 3.194763 3.927383 4.236567 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466840 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023620 4.981161 0.000000 35 H 2.827907 7.126652 4.780195 3.483849 0.000000 36 H 7.860916 8.795524 8.574468 5.230534 5.211482 37 H 9.129059 8.393123 9.261685 5.632878 6.806447 38 H 11.022801 9.123230 10.880931 7.017995 8.931544 39 H 9.437734 7.382190 9.493423 5.012831 8.081814 40 H 7.130766 6.479339 7.590650 2.756815 5.632944 41 H 3.363415 5.279288 4.251873 3.182750 4.521279 42 H 3.383811 7.968629 4.847239 6.933354 6.052419 43 H 2.132497 7.987029 4.103281 6.554115 4.562708 44 H 2.800017 5.158783 2.677962 3.644746 2.561297 45 H 4.098948 4.602356 3.784046 2.559304 3.028774 46 H 4.242225 7.415053 6.258983 2.653793 3.060115 47 H 4.428843 8.596127 6.840309 3.881967 2.514162 48 H 3.069507 7.887980 5.750322 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470217 0.000000 41 H 8.221485 8.815213 10.099829 7.351948 5.456930 42 H 11.091021 12.233355 13.910167 11.583262 9.503006 43 H 9.723187 11.144955 13.113463 11.541374 9.239347 44 H 6.056314 7.087368 9.032859 8.286850 6.107815 45 H 4.864606 5.513143 7.318932 6.656134 4.598755 46 H 5.799016 6.885485 8.468973 6.399565 4.061872 47 H 5.351713 6.963013 8.869597 7.555388 5.164406 48 H 6.691916 8.110868 9.929646 8.105671 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974584 4.513877 0.000000 45 H 4.571386 7.186943 6.069497 1.770132 0.000000 46 H 3.490850 6.387298 6.050751 4.763301 4.411551 47 H 4.893553 6.870189 5.983265 4.909136 4.829104 48 H 3.557951 5.131630 4.544968 4.417826 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517597509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000009 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 991. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1364 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 991. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2074 1020. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000074 0.000000686 0.000000245 2 9 0.000000355 0.000001117 0.000000646 3 9 -0.000000375 0.000000400 -0.000000073 4 8 -0.000000161 0.000000005 -0.000000148 5 7 0.000000821 -0.000000147 0.000000228 6 7 0.000000908 -0.000000715 0.000000337 7 7 0.000000848 -0.000000592 0.000000427 8 7 -0.000000182 0.000000039 -0.000000154 9 7 -0.000000494 -0.000002073 -0.000001141 10 6 0.000000874 -0.000000804 0.000000264 11 6 0.000000923 0.000000249 0.000000570 12 6 0.000000397 0.000000094 0.000000364 13 6 0.000000050 0.000000239 0.000000110 14 6 -0.000000172 0.000000683 0.000000197 15 6 -0.000000589 0.000000827 -0.000000046 16 6 -0.000000283 0.000000522 -0.000000062 17 6 -0.000000074 0.000000242 0.000000006 18 6 -0.000000210 -0.000000119 0.000000068 19 6 -0.000000349 -0.000001827 -0.000000894 20 6 -0.000000228 -0.000000509 -0.000000338 21 6 -0.000000085 -0.000000729 -0.000000359 22 6 -0.000000200 -0.000001074 -0.000000534 23 6 -0.000000390 -0.000001307 -0.000000807 24 6 -0.000000466 -0.000001178 -0.000000762 25 6 -0.000000453 -0.000000716 -0.000000544 26 6 0.000000018 0.000000584 0.000000230 27 6 -0.000000192 0.000000376 0.000000053 28 6 -0.000000164 0.000000567 0.000000121 29 6 -0.000000041 0.000000966 0.000000363 30 6 0.000000145 0.000001147 0.000000551 31 6 0.000000194 0.000000947 0.000000487 32 1 0.000000994 -0.000001164 0.000000169 33 1 0.000000922 0.000000178 0.000000745 34 1 -0.000000160 -0.000000169 -0.000000155 35 1 -0.000000004 0.000000926 0.000000372 36 1 -0.000000036 0.000000268 0.000000058 37 1 0.000000071 -0.000000516 -0.000000155 38 1 -0.000000044 -0.000001237 -0.000000515 39 1 -0.000000637 -0.000001339 -0.000000931 40 1 -0.000000525 -0.000000614 -0.000000591 41 1 -0.000000299 0.000000064 -0.000000159 42 1 -0.000000055 0.000001107 0.000000390 43 1 0.000000287 0.000001437 0.000000731 44 1 0.000000655 0.000000469 0.000000580 45 1 0.000000521 0.000000071 0.000000397 46 1 -0.000000775 0.000000552 -0.000000270 47 1 -0.000000767 0.000001042 -0.000000074 48 1 -0.000000645 0.000001025 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000061 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 16 103 DE= 3.09D-11 DEPred=-6.26D-12 R=-4.94D+00 Trust test=-4.94D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00195 0.00255 0.00301 0.00425 0.00694 Eigenvalues --- 0.00858 0.01026 0.01462 0.01568 0.01658 Eigenvalues --- 0.01823 0.01919 0.02045 0.02125 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02224 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02265 0.02272 Eigenvalues --- 0.02293 0.02297 0.02304 0.02364 0.02491 Eigenvalues --- 0.02506 0.02571 0.02649 0.03226 0.04403 Eigenvalues --- 0.04695 0.04968 0.05218 0.05474 0.05537 Eigenvalues --- 0.05617 0.06009 0.06754 0.06962 0.07311 Eigenvalues --- 0.07416 0.08475 0.08560 0.09555 0.12628 Eigenvalues --- 0.15422 0.15720 0.15857 0.15976 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16024 0.16098 0.16290 0.17336 0.17595 Eigenvalues --- 0.18788 0.19484 0.21350 0.22022 0.22248 Eigenvalues --- 0.22754 0.23104 0.23344 0.23459 0.23729 Eigenvalues --- 0.24130 0.24565 0.24841 0.24992 0.25001 Eigenvalues --- 0.25189 0.25684 0.25829 0.26163 0.27376 Eigenvalues --- 0.28273 0.29499 0.30001 0.30264 0.31851 Eigenvalues --- 0.32333 0.33175 0.34166 0.34580 0.34673 Eigenvalues --- 0.34720 0.34934 0.34970 0.35179 0.35517 Eigenvalues --- 0.35545 0.35572 0.35598 0.35641 0.35670 Eigenvalues --- 0.35815 0.35964 0.36038 0.36330 0.36492 Eigenvalues --- 0.38688 0.40656 0.41205 0.42635 0.42789 Eigenvalues --- 0.43360 0.43697 0.46107 0.46251 0.46954 Eigenvalues --- 0.47160 0.47296 0.47521 0.47831 0.48024 Eigenvalues --- 0.48577 0.48787 0.50508 0.51241 0.52439 Eigenvalues --- 0.52941 0.53410 0.54010 0.56625 0.60109 Eigenvalues --- 0.65492 0.67143 1.30407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.02414710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94979516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 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-0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.336342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978095 7.926384 6.673656 2 9 0 -1.989164 10.819283 2.821716 3 9 0 2.367795 9.375946 -0.054701 4 8 0 1.084455 8.418338 4.470063 5 7 0 1.125858 11.197531 5.089216 6 7 0 2.143426 10.918477 5.935346 7 7 0 2.702000 12.623244 4.566713 8 7 0 -0.492370 7.381513 6.489989 9 7 0 3.769350 4.254753 11.990089 10 6 0 3.060352 11.796687 5.583369 11 6 0 1.480071 12.213201 4.284161 12 6 0 -0.101782 10.427928 5.115963 13 6 0 -0.055066 9.191336 4.179758 14 6 0 -1.351212 8.339295 4.373913 15 6 0 -1.369044 7.117984 3.443981 16 6 0 -1.478384 7.879576 5.803371 17 6 0 -2.193881 7.228607 8.034158 18 6 0 -0.874561 7.012693 7.765489 19 6 0 2.985409 4.722532 11.278607 20 6 0 0.120997 6.429779 8.682261 21 6 0 -0.114506 6.371283 10.060172 22 6 0 0.818187 5.809988 10.914146 23 6 0 2.013888 5.301848 10.397241 24 6 0 2.264431 5.361897 9.023766 25 6 0 1.322484 5.922369 8.177976 26 6 0 0.069890 9.649338 2.730048 27 6 0 1.179048 9.294845 1.966301 28 6 0 1.283535 9.734257 0.658462 29 6 0 0.320780 10.524774 0.057945 30 6 0 -0.791010 10.885669 0.808414 31 6 0 -0.892820 10.445745 2.114736 32 1 0 4.018964 11.848062 6.080476 33 1 0 0.824890 12.618553 3.526774 34 1 0 0.912621 7.973289 5.323002 35 1 0 -2.207688 8.974852 4.140730 36 1 0 -2.744153 7.002798 8.934760 37 1 0 -1.027616 6.782010 10.475282 38 1 0 0.628829 5.770750 11.980391 39 1 0 3.191719 4.967742 8.624609 40 1 0 1.511260 5.963557 7.112531 41 1 0 1.954029 8.677360 2.399023 42 1 0 0.441162 10.847279 -0.969002 43 1 0 -1.579448 11.502656 0.394554 44 1 0 -0.929734 11.081013 4.841497 45 1 0 -0.239903 10.104653 6.146955 46 1 0 -0.486954 6.499181 3.616872 47 1 0 -2.260061 6.514200 3.627445 48 1 0 -1.377334 7.427955 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917752 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647812 4.234232 4.799735 0.000000 5 N 5.482087 3.871432 5.596468 2.847627 0.000000 6 N 5.977265 5.175213 6.189540 3.085315 1.352499 7 N 7.665714 5.320367 5.658100 4.506332 2.188582 8 N 2.551362 5.245463 7.415610 2.764324 4.375251 9 N 9.342021 12.661460 13.163127 9.005270 10.139638 10 C 7.254710 5.837778 6.174743 4.069012 2.084572 11 C 6.630364 4.014641 5.259638 3.819955 1.343564 12 C 4.117925 2.996487 5.825911 2.421322 1.449174 13 C 4.045210 2.869707 4.882108 1.407236 2.499303 14 C 2.847114 2.994434 5.875226 2.438846 3.849292 15 C 3.697750 3.804125 5.594920 2.960308 5.057078 16 C 1.734566 4.218180 7.165837 2.938728 4.277958 17 C 1.718386 6.332804 9.531505 4.986554 5.953630 18 C 2.540037 6.338245 8.789380 4.083309 5.355090 19 C 8.187407 11.551439 12.267012 7.976771 9.148340 20 C 3.984808 7.620138 9.490126 4.756598 6.054022 21 C 4.699678 8.700246 10.839763 6.072665 7.038578 22 C 6.072285 9.922785 11.637566 6.957054 7.940409 23 C 6.758193 10.190932 11.223485 6.760754 7.982657 24 C 6.291557 9.292015 9.926823 5.609847 7.129632 25 C 4.977353 7.977236 8.988706 4.476063 6.116081 26 C 5.273597 2.369995 3.620765 2.360584 3.012913 27 C 6.427574 3.618454 2.346091 2.654437 3.657272 28 C 7.590286 4.070320 1.346331 4.037274 4.668791 29 C 7.835932 3.614001 2.350057 4.948440 5.139497 30 C 6.924000 2.343793 3.605867 4.797163 4.700734 31 C 5.610642 1.356953 4.059869 3.683418 3.672571 32 H 8.043026 6.911982 6.817485 4.792471 3.126636 33 H 6.810434 3.413705 5.071688 4.312653 2.133332 34 H 4.118755 4.772469 5.744968 0.977292 3.239732 35 H 2.847547 2.278042 6.220737 3.355053 4.117336 36 H 2.453637 7.246025 10.610102 6.049423 6.881932 37 H 4.423384 8.706389 11.363883 6.572752 7.289992 38 H 6.768907 10.780672 12.683252 7.976362 8.785516 39 H 7.115222 9.734250 9.769417 5.797190 7.455002 40 H 4.919310 7.364926 7.984188 3.631907 5.624663 41 H 6.569802 4.507247 2.584567 2.261074 3.778130 42 H 8.867534 4.502978 2.590885 5.991411 6.106839 43 H 7.360234 2.554600 4.506157 5.763607 5.426935 44 H 4.183810 2.295737 6.144405 3.359280 2.073740 45 H 3.538356 3.824633 6.766952 2.722050 2.044138 46 H 4.193641 4.642433 5.468620 2.623056 5.181066 47 H 3.433545 4.388202 6.569995 3.939737 5.961108 48 H 4.592859 3.472059 4.882121 3.366868 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256412 0.000000 8 N 4.445803 6.432631 0.000000 9 N 9.149249 11.237321 7.628236 0.000000 10 C 1.317534 1.358382 5.739125 9.921165 0.000000 11 C 2.200627 1.319500 5.665811 11.311896 2.087752 12 C 2.439874 3.603093 3.364692 10.017353 3.477220 13 C 3.301283 4.419179 2.967130 9.999864 4.296953 14 C 4.615490 5.900671 2.476436 10.045386 5.733955 15 C 5.743526 6.938429 3.180593 10.374832 6.788725 16 C 4.729677 6.442617 1.300667 8.885579 5.999357 17 C 6.068968 8.068143 2.302819 7.749407 7.381103 18 C 5.264296 7.382563 1.381665 6.857068 6.567480 19 C 8.224908 10.370685 6.488143 1.157405 9.082127 20 C 5.637745 7.871361 2.467402 5.383581 6.859056 21 C 6.541362 8.786229 3.729551 4.825828 7.717286 22 C 7.255437 9.500480 4.874466 3.505107 8.323765 23 C 7.174385 9.384636 5.086547 2.591374 8.151772 24 C 6.358345 8.531351 4.254271 3.505655 7.340051 25 C 5.537548 7.736021 2.876126 4.827038 6.652803 26 C 4.022959 4.375552 4.426773 11.337367 4.657833 27 C 4.395398 4.489962 5.188278 11.514708 4.783482 28 C 5.476066 5.062876 6.534214 12.830043 5.627202 29 C 6.166107 5.513870 7.205033 13.913369 6.297088 30 C 5.907404 5.417111 6.681961 13.776639 6.201865 31 C 4.902992 4.865842 5.356559 12.553358 5.429920 32 H 2.098294 2.150995 6.361596 9.625185 1.081061 33 H 3.229553 2.145934 6.159741 12.257679 3.146797 34 H 3.250228 5.039438 1.919911 8.150979 4.393053 35 H 5.092201 6.131660 3.316634 10.936944 6.147861 36 H 6.943879 8.962691 3.345274 7.701461 8.240478 37 H 6.912082 9.107208 4.065520 5.629613 8.111059 38 H 8.083048 10.306180 5.830623 3.487293 9.118449 39 H 6.613796 8.678309 4.894426 3.488333 7.476690 40 H 5.131923 7.228450 2.532329 5.639995 6.226029 41 H 4.190949 4.563808 4.939645 10.716500 4.592844 42 H 7.111455 6.237754 8.277654 14.915638 7.120049 43 H 6.700853 6.082221 7.437734 14.683261 6.966921 44 H 3.266073 3.955183 4.073710 10.944477 4.121086 45 H 2.527320 4.182733 2.756249 9.188996 3.751305 46 H 5.641311 6.969631 3.005552 9.657346 6.671885 47 H 6.641894 7.926202 3.474351 10.554274 7.748361 48 H 6.090498 6.952441 4.187105 11.338906 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526134 0.000000 13 C 3.391049 1.551715 0.000000 14 C 4.799100 2.544425 1.563222 0.000000 15 C 5.897846 3.918826 2.562556 1.535152 0.000000 16 C 5.462670 2.976854 2.526394 1.506939 2.481673 17 C 7.239238 4.809198 4.825270 3.916773 4.665010 18 C 6.686495 4.391014 4.274988 3.672854 4.350981 19 C 10.358496 8.947652 8.922352 8.919757 9.277975 20 C 7.391774 5.362211 5.284858 4.937156 5.489392 21 C 8.368571 6.395446 6.521924 6.142968 6.775353 22 C 9.240991 7.469313 7.586044 7.340186 7.892921 23 C 9.242375 7.657980 7.620091 7.538598 7.942947 24 C 8.367761 6.821624 6.596141 6.599917 6.886217 25 C 7.400081 5.630677 5.345048 5.240332 5.575351 26 C 3.313197 2.515604 1.525464 2.537329 2.997996 27 C 3.738969 3.583960 2.536365 3.621034 3.662654 28 C 4.396531 4.719067 3.806067 4.763653 4.651899 29 C 4.696344 5.076562 4.348409 5.118541 5.091852 30 C 4.359010 4.386290 3.844261 4.417084 4.634198 31 C 3.668913 3.103775 2.557282 3.122681 3.614923 32 H 3.131461 4.464036 5.221939 6.637966 7.639069 33 H 1.080374 2.860608 3.598129 4.874948 5.922538 34 H 4.402050 2.664044 1.930560 2.481869 3.077054 35 H 4.909892 2.738128 2.163832 1.091722 2.153310 36 H 8.162135 5.770343 5.884805 4.952559 5.661524 37 H 8.609082 6.547686 6.810604 6.305280 7.047599 38 H 10.072822 8.327273 8.545057 8.269008 8.869997 39 H 8.617766 7.278143 6.938087 7.076299 7.229316 40 H 6.859934 5.149641 4.633907 4.619297 4.804905 41 H 4.034917 3.830484 2.733432 3.865113 3.816595 42 H 5.526373 6.123515 5.431217 6.168414 6.054659 43 H 4.999458 5.062631 4.689745 5.088638 5.344961 44 H 2.720227 1.089659 2.184908 2.813058 4.225120 45 H 3.297618 1.089279 2.176736 2.737732 4.183446 46 H 6.079842 4.222639 2.784073 2.169349 1.091280 47 H 6.848246 4.710744 3.511994 2.171219 1.091845 48 H 5.884041 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598324 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027133 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771728 2.451988 2.418993 23 C 6.320149 5.196333 4.265706 1.433969 2.792207 24 C 5.542410 4.933606 3.763197 2.452123 2.418947 25 C 4.161042 3.753900 2.487159 3.717370 1.398334 26 C 3.869693 6.254452 5.761905 10.288417 6.767348 27 C 4.877299 7.243264 6.561715 10.530339 7.377817 28 C 6.126837 8.530626 7.910381 11.865970 8.755136 29 C 6.576016 8.989338 8.553934 12.910055 9.549226 30 C 5.870152 8.219095 7.962903 12.722836 9.093084 31 C 4.531461 6.861654 6.611898 11.479215 7.764547 32 H 6.785758 7.984715 7.082842 8.880428 7.163884 33 H 5.739849 7.647287 7.230526 11.274126 8.085508 34 H 2.440583 4.189901 3.175297 7.094583 3.780703 35 H 2.120352 4.267123 4.331994 9.797948 5.703128 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742027 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644136 2.672963 3.401452 39 H 6.184498 5.870675 4.631905 2.673275 3.401501 40 H 3.784574 4.022165 2.686853 4.590147 2.148079 41 H 4.899745 7.145543 6.290548 9.775041 6.920310 42 H 7.639173 10.054607 9.629461 13.928017 10.619024 43 H 6.510931 8.775452 8.659521 13.611415 9.864668 44 H 3.387539 5.160637 5.010389 9.858753 6.122865 45 H 2.569602 3.956160 3.547205 8.105783 4.479143 46 H 2.769333 4.791459 4.198209 8.597440 5.102214 47 H 2.685130 4.464737 4.392210 9.448032 5.588177 48 H 3.436935 5.698748 5.407216 10.257812 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405695 1.398249 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070833 9.025832 7.925215 6.718572 27 C 8.702370 9.609286 9.365988 8.151929 7.069588 28 C 10.082473 10.990700 10.724900 9.489889 8.430605 29 C 10.839073 11.846254 11.706691 10.527061 9.387249 30 C 10.316607 11.422692 11.445179 10.360492 9.132999 31 C 8.963089 10.091948 10.173914 9.140483 7.882347 32 H 7.932129 8.370644 8.093684 7.335645 6.839909 33 H 9.088241 10.046386 10.106988 9.216737 8.168241 34 H 5.105114 5.995806 5.839289 4.726776 3.539088 35 H 6.797042 8.065448 8.393843 7.543032 6.170829 36 H 2.929233 4.246296 5.260327 5.271280 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396993 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263778 9.056450 8.681541 7.414571 6.433127 42 H 11.915787 12.912229 12.744283 11.544225 10.425866 43 H 11.040888 12.199055 12.305114 11.267103 10.007121 44 H 7.076773 8.228973 8.539903 7.771894 6.543408 45 H 5.409902 6.503062 6.797900 6.086170 4.904855 46 H 6.455323 7.445038 7.325382 6.172361 4.940694 47 H 6.782610 7.941507 8.097319 7.135762 5.821703 48 H 7.837359 8.942447 8.944987 7.838068 6.554920 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389447 1.382164 32 H 5.626272 5.613419 6.430317 7.190169 7.201158 33 H 3.165602 3.688840 4.093499 4.082991 3.606037 34 H 3.200429 3.617310 4.999652 5.880576 5.636118 35 H 2.762665 4.037390 4.989141 5.046241 4.094207 36 H 7.308999 8.318919 9.601055 10.029755 9.215692 37 H 8.331551 9.142563 10.508431 11.151115 10.504492 38 H 10.046129 10.630333 12.013497 12.839017 12.368970 39 H 8.149171 8.191930 9.477358 10.607102 10.581913 40 H 5.904971 6.139343 7.478305 8.484641 8.322832 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739920 3.987996 4.920376 4.975496 4.040194 45 H 3.461003 4.488550 5.708031 6.129185 5.423443 46 H 3.319641 3.649066 4.727846 5.433580 5.217390 47 H 4.007877 4.724284 5.633888 5.957078 5.405071 48 H 2.671971 3.194762 3.927382 4.236567 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466778 0.000000 33 H 3.108935 4.161389 0.000000 34 H 4.434594 5.023645 4.981226 0.000000 35 H 2.827907 7.126650 4.780170 3.483852 0.000000 36 H 7.860920 8.795640 8.574444 5.230550 5.211480 37 H 9.129067 8.393282 9.261683 5.632908 6.806444 38 H 11.022801 9.123363 10.880923 7.018016 8.931539 39 H 9.437712 7.382124 9.493403 5.012804 8.081812 40 H 7.130748 6.479284 7.590634 2.756775 5.632946 41 H 3.363414 5.279243 4.252033 3.182750 4.521276 42 H 3.383811 7.968524 4.847336 6.933354 6.052417 43 H 2.132497 7.986941 4.103276 6.554116 4.562709 44 H 2.800028 5.158783 2.677916 3.644732 2.561280 45 H 4.098956 4.602374 3.784022 2.559282 3.028789 46 H 4.242229 7.415063 6.259054 2.653805 3.060115 47 H 4.428846 8.596138 6.840335 3.881979 2.514162 48 H 3.069511 7.887962 5.750376 3.754791 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744374 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815243 10.099859 7.351942 5.456915 42 H 11.091022 12.233370 13.910181 11.583258 9.503001 43 H 9.723188 11.144958 13.113460 11.541357 9.239335 44 H 6.056299 7.087350 9.032819 8.286759 6.107733 45 H 4.864631 5.513153 7.318906 6.656024 4.598651 46 H 5.799010 6.885499 8.469005 6.399638 4.061944 47 H 5.351697 6.963010 8.869617 7.555466 5.164483 48 H 6.691908 8.110874 9.929667 8.105728 5.719941 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478763 5.974604 4.513891 0.000000 45 H 4.571378 7.186946 6.069506 1.770131 0.000000 46 H 3.490847 6.387299 6.050754 4.763291 4.411551 47 H 4.893550 6.870189 5.983269 4.909121 4.829111 48 H 3.557948 5.131630 4.544972 4.417821 4.745008 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772481 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4509145640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000028 -0.000022 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2869 880. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000000788 0.000000245 2 9 0.000000526 0.000001032 0.000000597 3 9 -0.000000274 0.000000388 -0.000000171 4 8 -0.000000019 -0.000000257 0.000000232 5 7 0.000000173 0.000000351 0.000000162 6 7 0.000000677 -0.000000003 0.000000592 7 7 0.000001153 -0.000000214 0.000000770 8 7 -0.000000287 0.000000032 -0.000000082 9 7 -0.000000708 -0.000001986 -0.000001359 10 6 0.000001191 -0.000001366 0.000000024 11 6 0.000001175 -0.000000732 0.000000496 12 6 0.000000372 -0.000000556 0.000000280 13 6 -0.000000048 0.000001219 -0.000000060 14 6 -0.000000267 0.000000144 0.000000329 15 6 -0.000000412 0.000001062 0.000000044 16 6 -0.000000023 0.000000564 0.000000235 17 6 -0.000000349 0.000000359 -0.000000003 18 6 0.000000054 -0.000000006 -0.000000556 19 6 -0.000000015 -0.000002000 -0.000000597 20 6 -0.000000165 -0.000000570 -0.000000108 21 6 -0.000000100 -0.000000601 -0.000000539 22 6 0.000000091 -0.000001199 -0.000000643 23 6 -0.000000690 -0.000001174 -0.000000755 24 6 -0.000000592 -0.000001087 -0.000000839 25 6 -0.000000361 -0.000000889 -0.000000553 26 6 -0.000000190 0.000000441 0.000000360 27 6 0.000000063 0.000000359 -0.000000142 28 6 -0.000000402 0.000000570 0.000000503 29 6 -0.000000024 0.000001015 0.000000178 30 6 0.000000336 0.000001086 0.000000390 31 6 -0.000000076 0.000000960 0.000000857 32 1 0.000000998 -0.000001010 0.000000142 33 1 0.000000875 0.000000282 0.000000553 34 1 -0.000000093 -0.000000161 -0.000000196 35 1 -0.000000158 0.000000984 0.000000294 36 1 0.000000018 0.000000182 0.000000095 37 1 0.000000012 -0.000000470 -0.000000142 38 1 -0.000000040 -0.000001235 -0.000000494 39 1 -0.000000643 -0.000001402 -0.000000924 40 1 -0.000000582 -0.000000586 -0.000000608 41 1 -0.000000295 0.000000149 -0.000000201 42 1 -0.000000103 0.000001105 0.000000450 43 1 0.000000240 0.000001422 0.000000715 44 1 0.000000605 0.000000572 0.000000522 45 1 0.000000676 -0.000000029 0.000000328 46 1 -0.000000851 0.000000524 -0.000000328 47 1 -0.000000828 0.000000969 -0.000000072 48 1 -0.000000622 0.000000975 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000125 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 17 104 DE= 3.96D-11 DEPred=-5.34D-11 R=-7.41D-01 Trust test=-7.41D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00198 0.00298 0.00328 0.00422 0.00651 Eigenvalues --- 0.00857 0.01027 0.01465 0.01565 0.01656 Eigenvalues --- 0.01823 0.01921 0.02078 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02223 0.02233 Eigenvalues --- 0.02237 0.02241 0.02263 0.02266 0.02272 Eigenvalues --- 0.02292 0.02297 0.02307 0.02362 0.02490 Eigenvalues --- 0.02509 0.02592 0.02662 0.03232 0.04376 Eigenvalues --- 0.04677 0.04955 0.05222 0.05486 0.05541 Eigenvalues --- 0.05620 0.06010 0.06756 0.06990 0.07215 Eigenvalues --- 0.07311 0.08486 0.08541 0.09535 0.12655 Eigenvalues --- 0.15300 0.15807 0.15849 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16021 Eigenvalues --- 0.16025 0.16105 0.16283 0.17316 0.17512 Eigenvalues --- 0.18861 0.19459 0.21272 0.22022 0.22231 Eigenvalues --- 0.22779 0.23125 0.23336 0.23454 0.23797 Eigenvalues --- 0.24108 0.24562 0.24843 0.24997 0.25005 Eigenvalues --- 0.25188 0.25656 0.25827 0.26164 0.27032 Eigenvalues --- 0.28255 0.29512 0.29959 0.30220 0.31942 Eigenvalues --- 0.32434 0.33158 0.34108 0.34582 0.34692 Eigenvalues --- 0.34730 0.34936 0.34998 0.35260 0.35520 Eigenvalues --- 0.35551 0.35572 0.35598 0.35642 0.35684 Eigenvalues --- 0.35835 0.35979 0.36032 0.36315 0.36462 Eigenvalues --- 0.38553 0.40652 0.41360 0.42628 0.42794 Eigenvalues --- 0.43277 0.43673 0.46110 0.46240 0.46998 Eigenvalues --- 0.47185 0.47302 0.47509 0.47889 0.48047 Eigenvalues --- 0.48564 0.48719 0.50580 0.51330 0.52469 Eigenvalues --- 0.52937 0.53621 0.54004 0.56522 0.60033 Eigenvalues --- 0.65163 0.67123 1.30561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.53414572D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35619 0.64381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 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-0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 0.00000 -0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D112 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.773965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926426 6.673672 2 9 0 -1.989181 10.819261 2.821697 3 9 0 2.367811 9.375959 -0.054688 4 8 0 1.084459 8.418367 4.470078 5 7 0 1.125834 11.197552 5.089221 6 7 0 2.143375 10.918522 5.935393 7 7 0 2.702004 12.623230 4.566710 8 7 0 -0.492368 7.381513 6.489989 9 7 0 3.769344 4.254698 11.990061 10 6 0 3.060319 11.796710 5.583408 11 6 0 1.480082 12.213185 4.284136 12 6 0 -0.101806 10.427946 5.115954 13 6 0 -0.055071 9.191349 4.179760 14 6 0 -1.351208 8.339294 4.373915 15 6 0 -1.369018 7.117975 3.443993 16 6 0 -1.478380 7.879586 5.803376 17 6 0 -2.193868 7.228646 8.034173 18 6 0 -0.874554 7.012708 7.765494 19 6 0 2.985406 4.722489 11.278586 20 6 0 0.121002 6.429780 8.682260 21 6 0 -0.114484 6.371306 10.060174 22 6 0 0.818206 5.809998 10.914143 23 6 0 2.013887 5.301821 10.397227 24 6 0 2.264413 5.361849 9.023748 25 6 0 1.322469 5.922335 8.177964 26 6 0 0.069888 9.649341 2.730047 27 6 0 1.179054 9.294857 1.966308 28 6 0 1.283542 9.734261 0.658467 29 6 0 0.320781 10.524763 0.057940 30 6 0 -0.791017 10.885650 0.808400 31 6 0 -0.892829 10.445733 2.114725 32 1 0 4.018917 11.848098 6.080542 33 1 0 0.824928 12.618514 3.526713 34 1 0 0.912621 7.973310 5.323012 35 1 0 -2.207691 8.974838 4.140721 36 1 0 -2.744136 7.002850 8.934781 37 1 0 -1.027578 6.782061 10.475292 38 1 0 0.628862 5.770776 11.980390 39 1 0 3.191685 4.967665 8.624582 40 1 0 1.511231 5.963507 7.112516 41 1 0 1.954041 8.677384 2.399038 42 1 0 0.441164 10.847263 -0.969009 43 1 0 -1.579461 11.502623 0.394533 44 1 0 -0.929756 11.081027 4.841474 45 1 0 -0.239937 10.104679 6.146948 46 1 0 -0.486923 6.499183 3.616895 47 1 0 -2.260030 6.514182 3.627456 48 1 0 -1.377304 7.427936 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482051 3.871444 5.596472 2.847616 0.000000 6 N 5.977208 5.175226 6.189584 3.085325 1.352499 7 N 7.665680 5.320394 5.658071 4.506292 2.188582 8 N 2.551362 5.245467 7.415607 2.764324 4.375258 9 N 9.342021 12.661477 13.163115 9.005270 10.139673 10 C 7.254658 5.837799 6.174766 4.068996 2.084573 11 C 6.630340 4.014664 5.259592 3.819913 1.343564 12 C 4.117895 2.996486 5.825910 2.421320 1.449174 13 C 4.045198 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994433 5.875227 2.438847 3.849291 15 C 3.697771 3.804126 5.594922 2.960308 5.057075 16 C 1.734566 4.218177 7.165837 2.938726 4.277948 17 C 1.718386 6.332797 9.531502 4.986545 5.953602 18 C 2.540037 6.338246 8.789376 4.083304 5.355083 19 C 8.187407 11.551454 12.267000 7.976772 9.148371 20 C 3.984808 7.620145 9.490120 4.756595 6.054029 21 C 4.699680 8.700250 10.839749 6.072652 7.038566 22 C 6.072287 9.922793 11.637551 6.957043 7.940409 23 C 6.758193 10.190944 11.223475 6.760753 7.982682 24 C 6.291555 9.292031 9.926820 5.609857 7.129677 25 C 4.977351 7.977250 8.988705 4.476075 6.116120 26 C 5.273588 2.369995 3.620765 2.360585 3.012919 27 C 6.427571 3.618454 2.346091 2.654439 3.657275 28 C 7.590283 4.070319 1.346332 4.037275 4.668797 29 C 7.835928 3.614001 2.350057 4.948442 5.139508 30 C 6.923993 2.343793 3.605867 4.797163 4.700747 31 C 5.610631 1.356952 4.059869 3.683418 3.672582 32 H 8.042967 6.912005 6.817527 4.792462 3.126637 33 H 6.810427 3.413731 5.071595 4.312601 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239731 35 H 2.847545 2.278040 6.220737 3.355054 4.117341 36 H 2.453638 7.246016 10.610099 6.049414 6.881899 37 H 4.423387 8.706387 11.363866 6.572731 7.289959 38 H 6.768909 10.780678 12.683233 7.976346 8.785505 39 H 7.115220 9.734270 9.769419 5.797210 7.455066 40 H 4.919306 7.364941 7.984195 3.631935 5.624720 41 H 6.569800 4.507247 2.584567 2.261077 3.778129 42 H 8.867531 4.502978 2.590885 5.991413 6.106850 43 H 7.360226 2.554600 4.506157 5.763608 5.426950 44 H 4.183790 2.295735 6.144396 3.359279 2.073743 45 H 3.538314 3.824627 6.766954 2.722052 2.044135 46 H 4.193660 4.642434 5.468626 2.623058 5.181062 47 H 3.433579 4.388202 6.569997 3.939738 5.961106 48 H 4.592878 3.472062 4.882121 3.366866 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445802 6.432622 0.000000 9 N 9.149281 11.237335 7.628234 0.000000 10 C 1.317533 1.358382 5.739115 9.921182 0.000000 11 C 2.200627 1.319500 5.665810 11.311919 2.087752 12 C 2.439873 3.603095 3.364709 10.017392 3.477220 13 C 3.301294 4.419163 2.967136 9.999874 4.296951 14 C 4.615490 5.900662 2.476433 10.045380 5.733949 15 C 5.743530 6.938412 3.180575 10.374797 6.788718 16 C 4.729658 6.442602 1.300667 8.885578 5.999336 17 C 6.068916 8.068111 2.302819 7.749408 7.381053 18 C 5.264271 7.382544 1.381664 6.857068 6.567450 19 C 8.224935 10.370695 6.488141 1.157405 9.082139 20 C 5.637736 7.871350 2.467401 5.383580 6.859038 21 C 6.541324 8.786201 3.729549 4.825828 7.717241 22 C 7.255415 9.500460 4.874464 3.505107 8.323733 23 C 7.174403 9.384640 5.086545 2.591374 8.151776 24 C 6.358396 8.531374 4.254270 3.505655 7.340084 25 C 5.537590 7.736038 2.876125 4.827037 6.652829 26 C 4.022986 4.375544 4.426775 11.337372 4.657848 27 C 4.395434 4.489937 5.188278 11.514705 4.783497 28 C 5.476106 5.062858 6.534212 12.830037 5.627226 29 C 6.166146 5.513873 7.205032 13.913369 6.297120 30 C 5.907435 5.417128 6.681962 13.776645 6.201896 31 C 4.903016 4.865856 5.356561 12.553367 5.429943 32 H 2.098294 2.150995 6.361582 9.625197 1.081061 33 H 3.229553 2.145934 6.159744 12.257702 3.146797 34 H 3.250237 5.039409 1.919910 8.150981 4.393040 35 H 5.092202 6.131667 3.316636 10.936947 6.147864 36 H 6.943816 8.962655 3.345274 7.701461 8.240419 37 H 6.912014 9.107161 4.065518 5.629614 8.110988 38 H 8.083009 10.306149 5.830621 3.487293 9.118401 39 H 6.613879 8.678352 4.894425 3.488332 7.476754 40 H 5.131998 7.228484 2.532329 5.639996 6.226082 41 H 4.190985 4.563766 4.939643 10.716492 4.592849 42 H 7.111495 6.237759 8.277654 14.915636 7.120084 43 H 6.700881 6.082250 7.437735 14.683270 6.966956 44 H 3.266068 3.955196 4.073735 10.944524 4.121088 45 H 2.527305 4.182735 2.756271 9.189047 3.751298 46 H 5.641317 6.969603 3.005529 9.657299 6.671873 47 H 6.641894 7.926188 3.474332 10.554231 7.748352 48 H 6.090510 6.952427 4.187089 11.338868 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897828 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976851 2.526393 1.506938 2.481673 17 C 7.239220 4.809184 4.825262 3.916772 4.665016 18 C 6.686488 4.391020 4.274988 3.672852 4.350971 19 C 10.358516 8.947689 8.922362 8.919752 9.277942 20 C 7.391776 5.362230 5.284862 4.937153 5.489373 21 C 8.368561 6.395452 6.521921 6.142964 6.775340 22 C 9.240989 7.469328 7.586044 7.340182 7.892901 23 C 9.242390 7.658012 7.620099 7.538594 7.942917 24 C 8.367789 6.821670 6.596158 6.599912 6.886179 25 C 7.400104 5.630719 5.345064 5.240328 5.575316 26 C 3.313176 2.515603 1.525463 2.537329 2.997996 27 C 3.738928 3.583959 2.536365 3.621035 3.662655 28 C 4.396495 4.719065 3.806066 4.763653 4.651901 29 C 4.696326 5.076560 4.348409 5.118541 5.091855 30 C 4.359011 4.386288 3.844260 4.417084 4.634200 31 C 3.668915 3.103774 2.557281 3.122681 3.614925 32 H 3.131461 4.464036 5.221941 6.637961 7.639064 33 H 1.080374 2.860613 3.598100 4.874940 5.922514 34 H 4.402024 2.664052 1.930563 2.481864 3.077042 35 H 4.909901 2.738130 2.163833 1.091722 2.153310 36 H 8.162114 5.770324 5.884797 4.952559 5.661533 37 H 8.609058 6.547674 6.810592 6.305277 7.047595 38 H 10.072812 8.327280 8.545053 8.269004 8.869980 39 H 8.617808 7.278202 6.938111 7.076294 7.229271 40 H 6.859969 5.149695 4.633932 4.619292 4.804861 41 H 4.034863 3.830484 2.733434 3.865115 3.816596 42 H 5.526357 6.123513 5.431217 6.168414 6.054662 43 H 4.999471 5.062630 4.689744 5.088638 5.344963 44 H 2.720244 1.089659 2.184908 2.813065 4.225126 45 H 3.297625 1.089279 2.176735 2.737728 4.183442 46 H 6.079814 4.222639 2.784075 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288422 6.767349 27 C 4.877298 7.243260 6.561712 10.530335 7.377814 28 C 6.126836 8.530623 7.910377 11.865965 8.755132 29 C 6.576015 8.989335 8.553932 12.910054 9.549225 30 C 5.870150 8.219091 7.962902 12.722841 9.093086 31 C 4.531459 6.861648 6.611897 11.479223 7.764550 32 H 6.785733 7.984654 7.082804 8.880434 7.163857 33 H 5.739848 7.647287 7.230530 11.274147 8.085517 34 H 2.440577 4.189892 3.175290 7.094585 3.780700 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590148 2.148079 41 H 4.899746 7.145539 6.290544 9.775033 6.920305 42 H 7.639172 10.054604 9.629458 13.928014 10.619022 43 H 6.510929 8.775447 8.659521 13.611423 9.864671 44 H 3.387546 5.160634 5.010405 9.858798 6.122893 45 H 2.569595 3.956138 3.547212 8.105832 4.479170 46 H 2.769332 4.791463 4.198195 8.597395 5.102186 47 H 2.685132 4.464750 4.392201 9.447992 5.588155 48 H 3.436935 5.698754 5.407207 10.257777 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070830 9.025835 7.925225 6.718582 27 C 8.702359 9.609277 9.365985 8.151932 7.069593 28 C 10.082462 10.990690 10.724895 9.489890 8.430607 29 C 10.839066 11.846248 11.706690 10.527065 9.387253 30 C 10.316604 11.422691 11.445183 10.360500 9.133006 31 C 8.963087 10.091949 10.173921 9.140495 7.882357 32 H 7.932069 8.370597 8.093680 7.335678 6.839933 33 H 9.088246 10.046395 10.107006 9.216761 8.168262 34 H 5.105102 5.995797 5.839289 4.726787 3.539100 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929236 4.246298 5.260326 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056436 8.681534 7.414572 6.433131 42 H 11.915780 12.912222 12.744281 11.544227 10.425868 43 H 11.040888 12.199057 12.305120 11.267112 10.007129 44 H 7.076791 8.228999 8.539944 7.771945 6.543454 45 H 5.409912 6.503084 6.797944 6.086229 4.904910 46 H 6.455301 7.445009 7.325341 6.172312 4.940648 47 H 6.782599 7.941487 8.097283 7.135714 5.821659 48 H 7.837346 8.942427 8.944956 7.838030 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626294 5.613447 6.430356 7.190213 7.201198 33 H 3.165557 3.688762 4.093418 4.082933 3.606011 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308993 8.318914 9.601051 10.029751 9.215687 37 H 8.331539 9.142548 10.508416 11.151104 10.504485 38 H 10.046122 10.630320 12.013483 12.839008 12.368967 39 H 8.149187 8.191940 9.477364 10.607110 10.581926 40 H 5.904987 6.139355 7.478314 8.484649 8.322842 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319644 3.649070 4.727851 5.433585 5.217395 47 H 4.007877 4.724284 5.633889 5.957079 5.405072 48 H 2.671970 3.194761 3.927382 4.236570 3.850394 31 32 33 34 35 31 C 0.000000 32 H 6.466806 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023635 4.981194 0.000000 35 H 2.827906 7.126652 4.780183 3.483850 0.000000 36 H 7.860913 8.795567 8.574445 5.230540 5.211480 37 H 9.129059 8.393192 9.261679 5.632889 6.806447 38 H 11.022800 9.123296 10.880929 7.018003 8.931543 39 H 9.437729 7.382195 9.493434 5.012824 8.081813 40 H 7.130762 6.479342 7.590659 2.756804 5.632944 41 H 3.363415 5.279263 4.251947 3.182750 4.521277 42 H 3.383811 7.968573 4.847279 6.933354 6.052416 43 H 2.132497 7.986983 4.103273 6.554115 4.562707 44 H 2.800022 5.158784 2.677943 3.644741 2.561289 45 H 4.098952 4.602364 3.784036 2.559295 3.028785 46 H 4.242232 7.415055 6.259017 2.653791 3.060115 47 H 4.428847 8.596131 6.840320 3.881968 2.514162 48 H 3.069513 7.887967 5.750346 3.754779 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815224 10.099841 7.351950 5.456930 42 H 11.091019 12.233360 13.910172 11.583265 9.503008 43 H 9.723183 11.144954 13.113461 11.541370 9.239344 44 H 6.056292 7.087354 9.032839 8.286820 6.107787 45 H 4.864604 5.513142 7.318919 6.656096 4.598719 46 H 5.799018 6.885488 8.468979 6.399581 4.061888 47 H 5.351715 6.963014 8.869603 7.555408 5.164426 48 H 6.691917 8.110870 9.929650 8.105682 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974594 4.513884 0.000000 45 H 4.571382 7.186944 6.069502 1.770132 0.000000 46 H 3.490851 6.387305 6.050758 4.763296 4.411550 47 H 4.893551 6.870191 5.983269 4.909128 4.829108 48 H 3.557946 5.131633 4.544976 4.417825 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515339367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000025 0.000017 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 444. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1283 220. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000061 0.000000696 0.000000225 2 9 0.000000340 0.000001105 0.000000658 3 9 -0.000000417 0.000000422 -0.000000037 4 8 -0.000000141 0.000000003 -0.000000096 5 7 0.000000785 -0.000000066 0.000000416 6 7 0.000000617 -0.000000638 0.000000105 7 7 0.000000937 -0.000000436 0.000000463 8 7 -0.000000149 0.000000043 -0.000000028 9 7 -0.000000487 -0.000002101 -0.000001135 10 6 0.000000938 -0.000000778 0.000000344 11 6 0.000000954 -0.000000248 0.000000496 12 6 0.000000560 0.000000271 0.000000407 13 6 0.000000032 0.000000266 0.000000171 14 6 -0.000000163 0.000000685 0.000000131 15 6 -0.000000628 0.000000828 -0.000000067 16 6 -0.000000194 0.000000460 0.000000147 17 6 -0.000000077 0.000000238 0.000000074 18 6 -0.000000124 -0.000000043 -0.000000274 19 6 -0.000000378 -0.000001790 -0.000000926 20 6 -0.000000229 -0.000000517 -0.000000334 21 6 -0.000000107 -0.000000660 -0.000000331 22 6 -0.000000212 -0.000001082 -0.000000515 23 6 -0.000000334 -0.000001346 -0.000000792 24 6 -0.000000474 -0.000001161 -0.000000789 25 6 -0.000000459 -0.000000758 -0.000000581 26 6 0.000000017 0.000000539 0.000000226 27 6 -0.000000181 0.000000372 0.000000071 28 6 -0.000000108 0.000000567 0.000000029 29 6 -0.000000046 0.000000950 0.000000367 30 6 0.000000125 0.000001132 0.000000574 31 6 0.000000155 0.000000956 0.000000435 32 1 0.000001027 -0.000001135 0.000000199 33 1 0.000000947 0.000000211 0.000000685 34 1 -0.000000182 -0.000000127 -0.000000154 35 1 -0.000000020 0.000000937 0.000000352 36 1 -0.000000048 0.000000228 0.000000069 37 1 0.000000062 -0.000000517 -0.000000164 38 1 -0.000000053 -0.000001250 -0.000000501 39 1 -0.000000636 -0.000001345 -0.000000933 40 1 -0.000000530 -0.000000608 -0.000000572 41 1 -0.000000291 0.000000085 -0.000000140 42 1 -0.000000052 0.000001104 0.000000395 43 1 0.000000285 0.000001427 0.000000736 44 1 0.000000627 0.000000472 0.000000602 45 1 0.000000522 -0.000000001 0.000000333 46 1 -0.000000753 0.000000547 -0.000000264 47 1 -0.000000759 0.000001046 -0.000000069 48 1 -0.000000638 0.000001018 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000026 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 16 105 DE= -2.18D-11 DEPred=-7.77D-11 R= 2.81D-01 Trust test= 2.81D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00228 0.00235 0.00297 0.00430 0.00674 Eigenvalues --- 0.00848 0.01026 0.01470 0.01562 0.01657 Eigenvalues --- 0.01823 0.01920 0.02060 0.02125 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02223 0.02233 Eigenvalues --- 0.02237 0.02241 0.02263 0.02265 0.02272 Eigenvalues --- 0.02293 0.02297 0.02305 0.02362 0.02485 Eigenvalues --- 0.02504 0.02576 0.02663 0.03233 0.04396 Eigenvalues --- 0.04679 0.04964 0.05216 0.05482 0.05525 Eigenvalues --- 0.05618 0.06012 0.06754 0.07021 0.07239 Eigenvalues --- 0.07388 0.08477 0.08555 0.09530 0.12643 Eigenvalues --- 0.15136 0.15755 0.15859 0.15977 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16024 0.16092 0.16287 0.17286 0.17510 Eigenvalues --- 0.18867 0.19505 0.21301 0.22021 0.22253 Eigenvalues --- 0.22787 0.23135 0.23320 0.23445 0.23751 Eigenvalues --- 0.24106 0.24561 0.24830 0.24993 0.25002 Eigenvalues --- 0.25198 0.25677 0.25824 0.26165 0.27231 Eigenvalues --- 0.28235 0.29560 0.29968 0.30265 0.31738 Eigenvalues --- 0.32363 0.33180 0.34122 0.34581 0.34675 Eigenvalues --- 0.34716 0.34943 0.34963 0.35204 0.35516 Eigenvalues --- 0.35547 0.35572 0.35598 0.35639 0.35661 Eigenvalues --- 0.35825 0.35967 0.36026 0.36309 0.36430 Eigenvalues --- 0.38458 0.40642 0.41477 0.42609 0.42785 Eigenvalues --- 0.43354 0.43696 0.46105 0.46190 0.47024 Eigenvalues --- 0.47184 0.47297 0.47512 0.47932 0.48039 Eigenvalues --- 0.48568 0.48808 0.50750 0.51286 0.52470 Eigenvalues --- 0.53037 0.53427 0.54000 0.56683 0.60128 Eigenvalues --- 0.65166 0.67180 1.30446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.95924470D-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: 0.93775 0.06225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 -0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 -0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 0.00000 -0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 -0.00000 0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 -0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10939 0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 -0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.513526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926411 6.673667 2 9 0 -1.989180 10.819265 2.821698 3 9 0 2.367804 9.375954 -0.054692 4 8 0 1.084457 8.418366 4.470077 5 7 0 1.125839 11.197548 5.089223 6 7 0 2.143375 10.918516 5.935400 7 7 0 2.702018 12.623219 4.566716 8 7 0 -0.492368 7.381519 6.489990 9 7 0 3.769349 4.254712 11.990064 10 6 0 3.060324 11.796699 5.583418 11 6 0 1.480095 12.213177 4.284137 12 6 0 -0.101804 10.427948 5.115953 13 6 0 -0.055072 9.191350 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369026 7.117980 3.443991 16 6 0 -1.478381 7.879587 5.803376 17 6 0 -2.193872 7.228632 8.034168 18 6 0 -0.874555 7.012706 7.765492 19 6 0 2.985410 4.722501 11.278588 20 6 0 0.121002 6.429782 8.682259 21 6 0 -0.114488 6.371301 10.060173 22 6 0 0.818203 5.809995 10.914142 23 6 0 2.013890 5.301829 10.397228 24 6 0 2.264420 5.361865 9.023750 25 6 0 1.322475 5.922347 8.177966 26 6 0 0.069886 9.649341 2.730046 27 6 0 1.179051 9.294855 1.966306 28 6 0 1.283537 9.734259 0.658465 29 6 0 0.320777 10.524762 0.057938 30 6 0 -0.791019 10.885651 0.808400 31 6 0 -0.892830 10.445735 2.114725 32 1 0 4.018920 11.848085 6.080557 33 1 0 0.824946 12.618507 3.526710 34 1 0 0.912620 7.973313 5.323012 35 1 0 -2.207692 8.974844 4.140725 36 1 0 -2.744141 7.002826 8.934773 37 1 0 -1.027586 6.782047 10.475289 38 1 0 0.628856 5.770767 11.980389 39 1 0 3.191697 4.967690 8.624586 40 1 0 1.511240 5.963525 7.112518 41 1 0 1.954036 8.677380 2.399035 42 1 0 0.441159 10.847261 -0.969011 43 1 0 -1.579462 11.502626 0.394533 44 1 0 -0.929751 11.081032 4.841472 45 1 0 -0.239939 10.104681 6.146946 46 1 0 -0.486931 6.499186 3.616890 47 1 0 -2.260038 6.514189 3.627456 48 1 0 -1.377314 7.427943 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647806 4.234231 4.799738 0.000000 5 N 5.482063 3.871448 5.596475 2.847614 0.000000 6 N 5.977216 5.175230 6.189594 3.085325 1.352499 7 N 7.665693 5.320402 5.658077 4.506288 2.188582 8 N 2.551362 5.245466 7.415606 2.764323 4.375251 9 N 9.342020 12.661475 13.163114 9.005269 10.139661 10 C 7.254667 5.837805 6.174777 4.068995 2.084573 11 C 6.630355 4.014672 5.259591 3.819907 1.343563 12 C 4.117908 2.996486 5.825910 2.421320 1.449174 13 C 4.045203 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849291 15 C 3.697762 3.804123 5.594920 2.960309 5.057075 16 C 1.734566 4.218178 7.165837 2.938726 4.277949 17 C 1.718386 6.332803 9.531502 4.986547 5.953611 18 C 2.540037 6.338248 8.789375 4.083304 5.355082 19 C 8.187407 11.551453 12.267000 7.976771 9.148359 20 C 3.984808 7.620145 9.490119 4.756595 6.054023 21 C 4.699680 8.700251 10.839751 6.072654 7.038567 22 C 6.072287 9.922794 11.637553 6.957045 7.940406 23 C 6.758193 10.190943 11.223474 6.760752 7.982672 24 C 6.291555 9.292028 9.926817 5.609853 7.129661 25 C 4.977351 7.977247 8.988702 4.476070 6.116105 26 C 5.273592 2.369995 3.620765 2.360585 3.012922 27 C 6.427572 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037275 4.668801 29 C 7.835931 3.614001 2.350057 4.948442 5.139513 30 C 6.923997 2.343793 3.605867 4.797164 4.700752 31 C 5.610637 1.356952 4.059869 3.683418 3.672586 32 H 8.042973 6.912011 6.817543 4.792462 3.126637 33 H 6.810445 3.413739 5.071587 4.312594 2.133332 34 H 4.118746 4.772469 5.744969 0.977292 3.239724 35 H 2.847546 2.278041 6.220738 3.355054 4.117341 36 H 2.453638 7.246024 10.610099 6.049416 6.881911 37 H 4.423387 8.706391 11.363869 6.572735 7.289966 38 H 6.768909 10.780680 12.683236 7.976349 8.785506 39 H 7.115220 9.734266 9.769414 5.797204 7.455045 40 H 4.919306 7.364936 7.984188 3.631926 5.624700 41 H 6.569801 4.507247 2.584567 2.261077 3.778130 42 H 8.867533 4.502978 2.590885 5.991413 6.106855 43 H 7.360231 2.554600 4.506157 5.763608 5.426955 44 H 4.183809 2.295734 6.144394 3.359279 2.073743 45 H 3.538326 3.824625 6.766955 2.722053 2.044135 46 H 4.193652 4.642431 5.468621 2.623059 5.181061 47 H 3.433565 4.388200 6.569995 3.939739 5.961106 48 H 4.592870 3.472057 4.882121 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432612 0.000000 9 N 9.149264 11.237313 7.628235 0.000000 10 C 1.317533 1.358382 5.739104 9.921159 0.000000 11 C 2.200627 1.319500 5.665802 11.311903 2.087752 12 C 2.439872 3.603095 3.364706 10.017388 3.477220 13 C 3.301295 4.419163 2.967134 9.999873 4.296952 14 C 4.615488 5.900662 2.476434 10.045381 5.733949 15 C 5.743531 6.938412 3.180580 10.374804 6.788719 16 C 4.729655 6.442601 1.300667 8.885578 5.999333 17 C 6.068919 8.068118 2.302819 7.749407 7.381056 18 C 5.264266 7.382540 1.381664 6.857068 6.567444 19 C 8.224918 10.370674 6.488141 1.157405 9.082117 20 C 5.637726 7.871340 2.467401 5.383580 6.859025 21 C 6.541319 8.786197 3.729549 4.825828 7.717235 22 C 7.255407 9.500452 4.874464 3.505107 8.323722 23 C 7.174388 9.384622 5.086545 2.591374 8.151756 24 C 6.358374 8.531348 4.254271 3.505655 7.340057 25 C 5.537570 7.736016 2.876125 4.827038 6.652805 26 C 4.022991 4.375548 4.426774 11.337371 4.657854 27 C 4.395442 4.489941 5.188276 11.514704 4.783505 28 C 5.476115 5.062866 6.534211 12.830036 5.627237 29 C 6.166155 5.513883 7.205031 13.913368 6.297132 30 C 5.907443 5.417138 6.681961 13.776644 6.201907 31 C 4.903022 4.865864 5.356560 12.553366 5.429951 32 H 2.098294 2.150995 6.361569 9.625169 1.081061 33 H 3.229553 2.145934 6.159739 12.257689 3.146797 34 H 3.250231 5.039401 1.919908 8.150980 4.393032 35 H 5.092200 6.131669 3.316636 10.936946 6.147864 36 H 6.943823 8.962666 3.345274 7.701460 8.240426 37 H 6.912016 9.107166 4.065518 5.629614 8.110990 38 H 8.083005 10.306146 5.830621 3.487293 9.118395 39 H 6.613851 8.678319 4.894426 3.488332 7.476719 40 H 5.131972 7.228456 2.532329 5.639996 6.226052 41 H 4.190992 4.563766 4.939642 10.716491 4.592855 42 H 7.111505 6.237770 8.277653 14.915635 7.120097 43 H 6.700889 6.082262 7.437735 14.683268 6.966967 44 H 3.266067 3.955196 4.073735 10.944522 4.121088 45 H 2.527304 4.182735 2.756267 9.189045 3.751297 46 H 5.641318 6.969601 3.005535 9.657309 6.671873 47 H 6.641893 7.926188 3.474337 10.554238 7.748352 48 H 6.090513 6.952429 4.187094 11.338876 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976854 2.526393 1.506939 2.481673 17 C 7.239230 4.809194 4.825266 3.916772 4.665012 18 C 6.686487 4.391023 4.274989 3.672852 4.350972 19 C 10.358501 8.947685 8.922360 8.919753 9.277949 20 C 7.391770 5.362230 5.284862 4.937153 5.489376 21 C 8.368560 6.395456 6.521923 6.142965 6.775341 22 C 9.240985 7.469330 7.586045 7.340183 7.892905 23 C 9.242377 7.658009 7.620098 7.538595 7.942923 24 C 8.367770 6.821663 6.596154 6.599913 6.886187 25 C 7.400087 5.630713 5.345061 5.240329 5.575323 26 C 3.313177 2.515603 1.525463 2.537328 2.997995 27 C 3.738927 3.583960 2.536365 3.621035 3.662653 28 C 4.396495 4.719066 3.806066 4.763653 4.651899 29 C 4.696330 5.076560 4.348409 5.118541 5.091852 30 C 4.359017 4.386288 3.844260 4.417084 4.634197 31 C 3.668920 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221943 6.637960 7.639066 33 H 1.080374 2.860613 3.598098 4.874941 5.922512 34 H 4.402015 2.664050 1.930562 2.481866 3.077047 35 H 4.909902 2.738129 2.163833 1.091722 2.153310 36 H 8.162128 5.770337 5.884801 4.952558 5.661527 37 H 8.609065 6.547682 6.810596 6.305277 7.047594 38 H 10.072812 8.327285 8.545055 8.269005 8.869983 39 H 8.617782 7.278191 6.938105 7.076295 7.229281 40 H 6.859946 5.149684 4.633925 4.619292 4.804871 41 H 4.034859 3.830484 2.733434 3.865114 3.816596 42 H 5.526362 6.123514 5.431217 6.168414 6.054659 43 H 4.999479 5.062630 4.689744 5.088637 5.344960 44 H 2.720245 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737726 4.183442 46 H 6.079811 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027135 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771728 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288421 6.767349 27 C 4.877298 7.243261 6.561712 10.530334 7.377813 28 C 6.126836 8.530624 7.910377 11.865964 8.755132 29 C 6.576015 8.989337 8.553932 12.910053 9.549224 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861652 6.611898 11.479222 7.764550 32 H 6.785730 7.984656 7.082796 8.880406 7.163841 33 H 5.739851 7.647299 7.230532 11.274135 8.085514 34 H 2.440577 4.189893 3.175290 7.094584 3.780699 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775032 6.920304 42 H 7.639172 10.054605 9.629458 13.928014 10.619022 43 H 6.510930 8.775451 8.659522 13.611422 9.864671 44 H 3.387551 5.160649 5.010412 9.858796 6.122896 45 H 2.569596 3.956149 3.547216 8.105830 4.479170 46 H 2.769332 4.791459 4.198197 8.597405 5.102192 47 H 2.685131 4.464741 4.392201 9.447999 5.588158 48 H 3.436934 5.698750 5.407208 10.257784 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025834 7.925222 6.718578 27 C 8.702361 9.609278 9.365984 8.151929 7.069589 28 C 10.082464 10.990691 10.724894 9.489887 8.430604 29 C 10.839068 11.846249 11.706689 10.527062 9.387250 30 C 10.316606 11.422692 11.445182 10.360497 9.133003 31 C 8.963089 10.091950 10.173920 9.140491 7.882354 32 H 7.932060 8.370583 8.093655 7.335646 6.839906 33 H 9.088248 10.046394 10.106996 9.216744 8.168248 34 H 5.105104 5.995797 5.839288 4.726783 3.539096 35 H 6.797044 8.065451 8.393844 7.543032 6.170829 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263766 9.056437 8.681533 7.414568 6.433126 42 H 11.915782 12.912224 12.744280 11.544224 10.425865 43 H 11.040890 12.199058 12.305119 11.267109 10.007126 44 H 7.076798 8.229003 8.539943 7.771940 6.543451 45 H 5.409917 6.503087 6.797942 6.086223 4.904905 46 H 6.455305 7.445014 7.325350 6.172322 4.940658 47 H 6.782599 7.941489 8.097289 7.135724 5.821667 48 H 7.837348 8.942431 8.944962 7.838038 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626301 5.613457 6.430371 7.190228 7.201210 33 H 3.165554 3.688755 4.093412 4.082931 3.606014 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762666 4.037392 4.989141 5.046241 4.094207 36 H 7.308996 8.318916 9.601052 10.029754 9.215691 37 H 8.331543 9.142551 10.508420 11.151108 10.504488 38 H 10.046125 10.630323 12.013486 12.839011 12.368970 39 H 8.149182 8.191934 9.477359 10.607105 10.581921 40 H 5.904981 6.139349 7.478308 8.484644 8.322837 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987989 4.920365 4.975485 4.040184 45 H 3.461002 4.488552 5.708032 6.129184 5.423438 46 H 3.319641 3.649066 4.727846 5.433580 5.217390 47 H 4.007876 4.724283 5.633887 5.957077 5.405070 48 H 2.671969 3.194761 3.927381 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466815 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023628 4.981186 0.000000 35 H 2.827907 7.126651 4.780187 3.483850 0.000000 36 H 7.860918 8.795571 8.574462 5.230541 5.211481 37 H 9.129063 8.393190 9.261689 5.632892 6.806447 38 H 11.022802 9.123286 10.880932 7.018005 8.931542 39 H 9.437724 7.382155 9.493411 5.012819 8.081813 40 H 7.130757 6.479309 7.590639 2.756796 5.632944 41 H 3.363415 5.279272 4.251937 3.182751 4.521278 42 H 3.383811 7.968590 4.847278 6.933355 6.052417 43 H 2.132497 7.986995 4.103279 6.554116 4.562708 44 H 2.800021 5.158784 2.677945 3.644740 2.561290 45 H 4.098951 4.602363 3.784038 2.559294 3.028780 46 H 4.242228 7.415056 6.259012 2.653798 3.060115 47 H 4.428845 8.596131 6.840320 3.881972 2.514162 48 H 3.069510 7.887972 5.750344 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950952 2.470217 0.000000 41 H 8.221488 8.815228 10.099843 7.351944 5.456922 42 H 11.091021 12.233363 13.910175 11.583260 9.503002 43 H 9.723188 11.144957 13.113464 11.541365 9.239340 44 H 6.056310 7.087365 9.032846 8.286811 6.107779 45 H 4.864618 5.513151 7.318925 6.656087 4.598709 46 H 5.799011 6.885489 8.468983 6.399594 4.061900 47 H 5.351704 6.963009 8.869603 7.555420 5.164438 48 H 6.691911 8.110870 9.929653 8.105693 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974592 4.513882 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490848 6.387299 6.050754 4.763297 4.411551 47 H 4.893551 6.870189 5.983267 4.909130 4.829106 48 H 3.557947 5.131630 4.544971 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514456459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 1522. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000026 0.000000763 0.000000251 2 9 0.000000329 0.000001103 0.000000638 3 9 -0.000000385 0.000000426 -0.000000058 4 8 -0.000000184 -0.000000001 -0.000000100 5 7 0.000000737 -0.000000320 0.000000317 6 7 0.000000641 -0.000000488 0.000000244 7 7 0.000001159 -0.000000533 0.000000385 8 7 -0.000000248 -0.000000088 -0.000000106 9 7 -0.000000430 -0.000002152 -0.000001094 10 6 0.000000907 -0.000000816 0.000000299 11 6 0.000000836 0.000000013 0.000000682 12 6 0.000000501 0.000000147 0.000000399 13 6 0.000000106 0.000000433 0.000000150 14 6 -0.000000207 0.000000584 0.000000168 15 6 -0.000000566 0.000000836 -0.000000053 16 6 -0.000000229 0.000000480 0.000000041 17 6 -0.000000106 0.000000304 0.000000086 18 6 -0.000000126 -0.000000053 -0.000000228 19 6 -0.000000584 -0.000001655 -0.000001102 20 6 -0.000000225 -0.000000514 -0.000000296 21 6 -0.000000074 -0.000000689 -0.000000322 22 6 -0.000000009 -0.000001138 -0.000000566 23 6 -0.000000347 -0.000001358 -0.000000693 24 6 -0.000000526 -0.000001206 -0.000000659 25 6 -0.000000387 -0.000000784 -0.000000566 26 6 0.000000023 0.000000519 0.000000241 27 6 -0.000000185 0.000000400 0.000000035 28 6 -0.000000147 0.000000564 0.000000128 29 6 -0.000000052 0.000000966 0.000000359 30 6 0.000000157 0.000001129 0.000000509 31 6 0.000000188 0.000000927 0.000000527 32 1 0.000000978 -0.000001127 0.000000161 33 1 0.000000909 0.000000202 0.000000633 34 1 -0.000000162 -0.000000145 -0.000000185 35 1 -0.000000026 0.000000937 0.000000350 36 1 -0.000000026 0.000000268 0.000000080 37 1 0.000000065 -0.000000466 -0.000000160 38 1 -0.000000041 -0.000001206 -0.000000540 39 1 -0.000000673 -0.000001374 -0.000000941 40 1 -0.000000558 -0.000000629 -0.000000589 41 1 -0.000000281 0.000000096 -0.000000145 42 1 -0.000000056 0.000001106 0.000000399 43 1 0.000000267 0.000001422 0.000000728 44 1 0.000000664 0.000000444 0.000000601 45 1 0.000000538 0.000000058 0.000000343 46 1 -0.000000784 0.000000554 -0.000000276 47 1 -0.000000767 0.000001038 -0.000000074 48 1 -0.000000639 0.000001018 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000059 Search for a local minimum. Step number 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 16 106 DE= -1.82D-12 DEPred=-2.51D-12 R= 7.24D-01 Trust test= 7.24D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00223 0.00293 0.00316 0.00424 0.00670 Eigenvalues --- 0.00851 0.01030 0.01446 0.01588 0.01653 Eigenvalues --- 0.01823 0.01920 0.02070 0.02124 0.02129 Eigenvalues --- 0.02177 0.02190 0.02218 0.02222 0.02233 Eigenvalues --- 0.02238 0.02241 0.02263 0.02265 0.02272 Eigenvalues --- 0.02293 0.02297 0.02311 0.02361 0.02501 Eigenvalues --- 0.02506 0.02571 0.02661 0.03234 0.04396 Eigenvalues --- 0.04673 0.04949 0.05215 0.05473 0.05528 Eigenvalues --- 0.05621 0.06022 0.06755 0.07008 0.07081 Eigenvalues --- 0.07388 0.08454 0.08551 0.09533 0.12595 Eigenvalues --- 0.15100 0.15731 0.15849 0.15977 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16017 Eigenvalues --- 0.16024 0.16088 0.16301 0.17269 0.17467 Eigenvalues --- 0.18835 0.19504 0.21340 0.22016 0.22214 Eigenvalues --- 0.22865 0.23163 0.23319 0.23402 0.23728 Eigenvalues --- 0.24124 0.24564 0.24829 0.24993 0.25003 Eigenvalues --- 0.25201 0.25698 0.25821 0.26160 0.27210 Eigenvalues --- 0.28307 0.29559 0.29953 0.30227 0.31684 Eigenvalues --- 0.32400 0.33181 0.34159 0.34572 0.34681 Eigenvalues --- 0.34715 0.34890 0.34961 0.35207 0.35515 Eigenvalues --- 0.35542 0.35572 0.35598 0.35640 0.35656 Eigenvalues --- 0.35828 0.35963 0.36032 0.36325 0.36468 Eigenvalues --- 0.38365 0.40620 0.41407 0.42635 0.42778 Eigenvalues --- 0.43367 0.43702 0.46100 0.46193 0.47015 Eigenvalues --- 0.47191 0.47297 0.47535 0.47838 0.48044 Eigenvalues --- 0.48566 0.48779 0.50743 0.51430 0.52461 Eigenvalues --- 0.53041 0.53373 0.54003 0.56636 0.60073 Eigenvalues --- 0.65236 0.67207 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-8.49755710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22812192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 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0.01494 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.916248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926469 6.673688 2 9 0 -1.989190 10.819242 2.821683 3 9 0 2.367828 9.375970 -0.054676 4 8 0 1.084464 8.418383 4.470088 5 7 0 1.125817 11.197568 5.089219 6 7 0 2.143352 10.918554 5.935403 7 7 0 2.701982 12.623253 4.566709 8 7 0 -0.492367 7.381505 6.489987 9 7 0 3.769333 4.254644 11.990041 10 6 0 3.060293 11.796745 5.583419 11 6 0 1.480065 12.213196 4.284128 12 6 0 -0.101818 10.427955 5.115951 13 6 0 -0.055071 9.191354 4.179762 14 6 0 -1.351203 8.339289 4.373915 15 6 0 -1.368996 7.117964 3.444001 16 6 0 -1.478376 7.879592 5.803379 17 6 0 -2.193856 7.228686 8.034188 18 6 0 -0.874548 7.012720 7.765498 19 6 0 2.985397 4.722447 11.278570 20 6 0 0.121004 6.429779 8.682259 21 6 0 -0.114464 6.371332 10.060178 22 6 0 0.818223 5.810010 10.914142 23 6 0 2.013882 5.301793 10.397216 24 6 0 2.264391 5.361794 9.023733 25 6 0 1.322451 5.922294 8.177955 26 6 0 0.069890 9.649341 2.730047 27 6 0 1.179063 9.294864 1.966315 28 6 0 1.283553 9.734264 0.658473 29 6 0 0.320787 10.524754 0.057938 30 6 0 -0.791018 10.885633 0.808392 31 6 0 -0.892832 10.445721 2.114718 32 1 0 4.018886 11.848145 6.080562 33 1 0 0.824915 12.618512 3.526694 34 1 0 0.912622 7.973318 5.323017 35 1 0 -2.207689 8.974824 4.140711 36 1 0 -2.744119 7.002907 8.934804 37 1 0 -1.027541 6.782119 10.475302 38 1 0 0.628893 5.770809 11.980392 39 1 0 3.191647 4.967579 8.624560 40 1 0 1.511198 5.963446 7.112503 41 1 0 1.954054 8.677401 2.399052 42 1 0 0.441172 10.847251 -0.969012 43 1 0 -1.579466 11.502597 0.394517 44 1 0 -0.929773 11.081029 4.841467 45 1 0 -0.239949 10.104690 6.146945 46 1 0 -0.486897 6.499180 3.616914 47 1 0 -2.260004 6.514165 3.627462 48 1 0 -1.377277 7.427918 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917719 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647796 4.234231 4.799738 0.000000 5 N 5.482018 3.871449 5.596468 2.847613 0.000000 6 N 5.977173 5.175231 6.189588 3.085327 1.352499 7 N 7.665646 5.320401 5.658065 4.506288 2.188582 8 N 2.551362 5.245470 7.415606 2.764327 4.375272 9 N 9.342020 12.661489 13.163107 9.005272 10.139710 10 C 7.254622 5.837806 6.174769 4.068997 2.084573 11 C 6.630309 4.014671 5.259581 3.819907 1.343564 12 C 4.117864 2.996489 5.825908 2.421318 1.449174 13 C 4.045186 2.869706 4.882108 1.407236 2.499300 14 C 2.847117 2.994431 5.875228 2.438847 3.849291 15 C 3.697793 3.804126 5.594925 2.960306 5.057074 16 C 1.734565 4.218172 7.165838 2.938726 4.277945 17 C 1.718386 6.332786 9.531501 4.986539 5.953578 18 C 2.540037 6.338245 8.789373 4.083301 5.355081 19 C 8.187406 11.551465 12.266993 7.976773 9.148404 20 C 3.984808 7.620148 9.490115 4.756594 6.054040 21 C 4.699681 8.700247 10.839737 6.072640 7.038557 22 C 6.072288 9.922794 11.637538 6.957033 7.940411 23 C 6.758192 10.190953 11.223468 6.760754 7.982710 24 C 6.291554 9.292045 9.926822 5.609870 7.129727 25 C 4.977350 7.977262 8.988709 4.476089 6.116165 26 C 5.273580 2.369995 3.620765 2.360585 3.012919 27 C 6.427567 3.618454 2.346091 2.654439 3.657273 28 C 7.590281 4.070320 1.346331 4.037275 4.668795 29 C 7.835923 3.614001 2.350056 4.948442 5.139508 30 C 6.923984 2.343793 3.605867 4.797163 4.700749 31 C 5.610620 1.356952 4.059869 3.683418 3.672584 32 H 8.042930 6.912012 6.817535 4.792465 3.126637 33 H 6.810399 3.413737 5.071575 4.312591 2.133332 34 H 4.118736 4.772469 5.744966 0.977292 3.239738 35 H 2.847544 2.278037 6.220735 3.355054 4.117344 36 H 2.453638 7.246004 10.610098 6.049405 6.881868 37 H 4.423389 8.706378 11.363847 6.572710 7.289927 38 H 6.768911 10.780676 12.683215 7.976331 8.785495 39 H 7.115218 9.734290 9.769428 5.797233 7.455136 40 H 4.919303 7.364958 7.984208 3.631965 5.624787 41 H 6.569799 4.507247 2.584567 2.261077 3.778123 42 H 8.867527 4.502978 2.590885 5.991413 6.106850 43 H 7.360215 2.554600 4.506157 5.763608 5.426953 44 H 4.183755 2.295740 6.144397 3.359279 2.073743 45 H 3.538278 3.824630 6.766952 2.722049 2.044134 46 H 4.193682 4.642436 5.468633 2.623056 5.181060 47 H 3.433615 4.388201 6.570000 3.939737 5.961106 48 H 4.592898 3.472064 4.882123 3.366863 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445817 6.432634 0.000000 9 N 9.149325 11.237380 7.628233 0.000000 10 C 1.317533 1.358382 5.739129 9.921231 0.000000 11 C 2.200627 1.319500 5.665822 11.311958 2.087752 12 C 2.439872 3.603095 3.364723 10.017419 3.477220 13 C 3.301296 4.419162 2.967140 9.999882 4.296953 14 C 4.615492 5.900663 2.476431 10.045376 5.733951 15 C 5.743531 6.938410 3.180560 10.374768 6.788719 16 C 4.729655 6.442598 1.300667 8.885578 5.999332 17 C 6.068887 8.068085 2.302819 7.749407 7.381023 18 C 5.264267 7.382541 1.381664 6.857067 6.567446 19 C 8.224975 10.370734 6.488140 1.157405 9.082183 20 C 5.637748 7.871361 2.467401 5.383580 6.859049 21 C 6.541309 8.786187 3.729548 4.825828 7.717225 22 C 7.255413 9.500459 4.874463 3.505107 8.323730 23 C 7.174436 9.384672 5.086544 2.591374 8.151811 24 C 6.358460 8.531432 4.254270 3.505655 7.340150 25 C 5.537647 7.736088 2.876126 4.827037 6.652886 26 C 4.022990 4.375544 4.426777 11.337376 4.657852 27 C 4.395439 4.489933 5.188278 11.514703 4.783500 28 C 5.476111 5.062855 6.534212 12.830034 5.627231 29 C 6.166151 5.513874 7.205032 13.913369 6.297126 30 C 5.907441 5.417132 6.681963 13.776650 6.201904 31 C 4.903021 4.865860 5.356563 12.553375 5.429950 32 H 2.098294 2.150995 6.361596 9.625252 1.081061 33 H 3.229553 2.145934 6.159755 12.257737 3.146797 34 H 3.250250 5.039415 1.919910 8.150984 4.393051 35 H 5.092205 6.131670 3.316638 10.936949 6.147868 36 H 6.943779 8.962620 3.345273 7.701460 8.240380 37 H 6.911971 9.107122 4.065515 5.629614 8.110942 38 H 8.082992 10.306134 5.830619 3.487293 9.118381 39 H 6.613969 8.678437 4.894426 3.488331 7.476851 40 H 5.132083 7.228558 2.532330 5.639996 6.226168 41 H 4.190988 4.563758 4.939643 10.716487 4.592850 42 H 7.111501 6.237760 8.277653 14.915634 7.120090 43 H 6.700887 6.082257 7.437737 14.683277 6.966964 44 H 3.266066 3.955198 4.073747 10.944552 4.121088 45 H 2.527300 4.182734 2.756289 9.189077 3.751294 46 H 5.641318 6.969600 3.005508 9.657261 6.671874 47 H 6.641895 7.926187 3.474315 10.554196 7.748353 48 H 6.090512 6.952426 4.187075 11.338838 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799093 2.544426 1.563224 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976848 2.526391 1.506938 2.481674 17 C 7.239198 4.809163 4.825254 3.916772 4.665026 18 C 6.686486 4.391019 4.274986 3.672850 4.350965 19 C 10.358550 8.947714 8.922368 8.919748 9.277915 20 C 7.391787 5.362240 5.284864 4.937151 5.489358 21 C 8.368552 6.395446 6.521913 6.142961 6.775331 22 C 9.240991 7.469331 7.586040 7.340179 7.892887 23 C 9.242419 7.658034 7.620105 7.538590 7.942893 24 C 8.367839 6.821707 6.596172 6.599909 6.886148 25 C 7.400148 5.630754 5.345079 5.240325 5.575287 26 C 3.313173 2.515603 1.525463 2.537329 2.997998 27 C 3.738920 3.583958 2.536365 3.621036 3.662657 28 C 4.396487 4.719065 3.806066 4.763654 4.651904 29 C 4.696323 5.076560 4.348408 5.118541 5.091857 30 C 4.359012 4.386289 3.844260 4.417084 4.634202 31 C 3.668917 3.103775 2.557281 3.122680 3.614926 32 H 3.131461 4.464035 5.221944 6.637964 7.639066 33 H 1.080374 2.860614 3.598094 4.874938 5.922509 34 H 4.402028 2.664058 1.930563 2.481860 3.077029 35 H 4.909903 2.738133 2.163833 1.091722 2.153309 36 H 8.162085 5.770299 5.884786 4.952559 5.661547 37 H 8.609026 6.547651 6.810576 6.305273 7.047594 38 H 10.072802 8.327275 8.545044 8.269001 8.869970 39 H 8.617879 7.278252 6.938133 7.076291 7.229233 40 H 6.860033 5.149745 4.633957 4.619289 4.804824 41 H 4.034852 3.830482 2.733433 3.865116 3.816598 42 H 5.526353 6.123513 5.431216 6.168414 6.054665 43 H 4.999475 5.062631 4.689744 5.088637 5.344966 44 H 2.720248 1.089659 2.184909 2.813067 4.225129 45 H 3.297626 1.089279 2.176735 2.737729 4.183442 46 H 6.079811 4.222638 2.784075 2.169349 1.091280 47 H 6.848232 4.710745 3.511995 2.171218 1.091845 48 H 5.884021 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869690 6.254440 5.761901 10.288425 6.767349 27 C 4.877298 7.243256 6.561709 10.530333 7.377812 28 C 6.126836 8.530620 7.910374 11.865962 8.755129 29 C 6.576014 8.989330 8.553929 12.910054 9.549223 30 C 5.870148 8.219085 7.962900 12.722846 9.093086 31 C 4.531457 6.861640 6.611895 11.479229 7.764551 32 H 6.785730 7.984623 7.082799 8.880482 7.163867 33 H 5.739844 7.647268 7.230529 11.274179 8.085528 34 H 2.440575 4.189884 3.175286 7.094587 3.780698 35 H 2.120352 4.267125 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686850 4.590148 2.148079 41 H 4.899747 7.145536 6.290541 9.775028 6.920301 42 H 7.639171 10.054600 9.629455 13.928013 10.619020 43 H 6.510927 8.775441 8.659519 13.611429 9.864672 44 H 3.387541 5.160612 5.010404 9.858824 6.122903 45 H 2.569591 3.956113 3.547212 8.105860 4.479182 46 H 2.769332 4.791472 4.198184 8.597359 5.102165 47 H 2.685134 4.464768 4.392196 9.447959 5.588139 48 H 3.436935 5.698763 5.407201 10.257749 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031821 9.070824 9.025838 7.925236 6.718592 27 C 8.702349 9.609267 9.365983 8.151939 7.069601 28 C 10.082452 10.990680 10.724892 9.489895 8.430613 29 C 10.839058 11.846240 11.706689 10.527071 9.387260 30 C 10.316598 11.422687 11.445186 10.360509 9.133014 31 C 8.963082 10.091946 10.173925 9.140506 7.882367 32 H 7.932049 8.370592 8.093718 7.335752 6.839995 33 H 9.088240 10.046399 10.107032 9.216804 8.168299 34 H 5.105092 5.995789 5.839291 4.726799 3.539114 35 H 6.797047 8.065454 8.393848 7.543035 6.170832 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263751 9.056423 8.681529 7.414577 6.433137 42 H 11.915771 12.912215 12.744279 11.544232 10.425874 43 H 11.040884 12.199055 12.305125 11.267122 10.007137 44 H 7.076787 8.229004 8.539966 7.771980 6.543486 45 H 5.409908 6.503089 6.797968 6.086270 4.904950 46 H 6.455285 7.444987 7.325308 6.172270 4.940610 47 H 6.782594 7.941474 8.097254 7.135674 5.821621 48 H 7.837336 8.942412 8.944931 7.837999 6.554859 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626300 5.613454 6.430364 7.190222 7.201207 33 H 3.165547 3.688745 4.093401 4.082920 3.606006 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762663 4.037390 4.989139 5.046237 4.094203 36 H 7.308985 8.318910 9.601047 10.029746 9.215679 37 H 8.331524 9.142530 10.508400 11.151089 10.504472 38 H 10.046112 10.630305 12.013468 12.838997 12.368960 39 H 8.149205 8.191954 9.477376 10.607123 10.581941 40 H 5.905007 6.139373 7.478328 8.484662 8.322856 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739918 3.987991 4.920368 4.975489 4.040189 45 H 3.461002 4.488550 5.708030 6.129183 5.423440 46 H 3.319647 3.649075 4.727857 5.433591 5.217399 47 H 4.007878 4.724286 5.633891 5.957081 5.405073 48 H 2.671971 3.194761 3.927383 4.236572 3.850397 31 32 33 34 35 31 C 0.000000 32 H 6.466814 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023647 4.981194 0.000000 35 H 2.827903 7.126656 4.780185 3.483849 0.000000 36 H 7.860903 8.795525 8.574420 5.230531 5.211481 37 H 9.129047 8.393139 9.261654 5.632871 6.806449 38 H 11.022794 9.123270 10.880923 7.017991 8.931546 39 H 9.437746 7.382306 9.493494 5.012844 8.081816 40 H 7.130778 6.479435 7.590712 2.756835 5.632945 41 H 3.363415 5.279268 4.251928 3.182748 4.521276 42 H 3.383811 7.968583 4.847267 6.933352 6.052413 43 H 2.132497 7.986992 4.103273 6.554115 4.562704 44 H 2.800025 5.158783 2.677949 3.644746 2.561294 45 H 4.098953 4.602360 3.784039 2.559301 3.028790 46 H 4.242235 7.415057 6.259011 2.653775 3.060115 47 H 4.428847 8.596132 6.840317 3.881957 2.514161 48 H 3.069516 7.887969 5.750341 3.754766 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815204 10.099823 7.351964 5.456949 42 H 11.091015 12.233345 13.910160 11.583275 9.503019 43 H 9.723174 11.144943 13.113456 11.541386 9.239357 44 H 6.056264 7.087333 9.032836 8.286867 6.107831 45 H 4.864574 5.513117 7.318915 6.656150 4.598773 46 H 5.799030 6.885481 8.468960 6.399532 4.061839 47 H 5.351739 6.963022 8.869597 7.555357 5.164374 48 H 6.691930 8.110868 9.929638 8.105644 5.719863 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974596 4.513888 0.000000 45 H 4.571379 7.186944 6.069504 1.770132 0.000000 46 H 3.490855 6.387311 6.050763 4.763298 4.411547 47 H 4.893553 6.870193 5.983270 4.909131 4.829108 48 H 3.557945 5.131636 4.544979 4.417829 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299102 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515663448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000023 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000205 0.000000716 0.000000311 2 9 0.000000433 0.000001137 0.000000647 3 9 -0.000000229 0.000000351 -0.000000160 4 8 0.000000006 -0.000000191 -0.000000106 5 7 0.000000656 0.000000010 0.000000508 6 7 0.000000728 -0.000000532 0.000000307 7 7 0.000001179 -0.000000337 0.000000691 8 7 -0.000000331 0.000000291 -0.000000190 9 7 -0.000000478 -0.000002095 -0.000001136 10 6 0.000000984 -0.000000865 0.000000071 11 6 0.000000758 -0.000000446 0.000000376 12 6 0.000000531 0.000000149 0.000000327 13 6 -0.000000214 0.000000348 0.000000094 14 6 -0.000000148 0.000000767 0.000000115 15 6 -0.000000696 0.000000836 -0.000000054 16 6 0.000000332 0.000000255 0.000000159 17 6 -0.000000076 0.000000158 -0.000000030 18 6 -0.000000193 -0.000000067 0.000000022 19 6 -0.000000408 -0.000001788 -0.000000943 20 6 -0.000000240 -0.000000501 -0.000000426 21 6 -0.000000104 -0.000000690 -0.000000304 22 6 -0.000000222 -0.000001081 -0.000000533 23 6 -0.000000321 -0.000001349 -0.000000758 24 6 -0.000000472 -0.000001149 -0.000000791 25 6 -0.000000459 -0.000000731 -0.000000561 26 6 0.000000021 0.000000584 0.000000229 27 6 -0.000000114 0.000000366 0.000000055 28 6 -0.000000410 0.000000654 0.000000240 29 6 0.000000032 0.000000950 0.000000300 30 6 0.000000159 0.000001131 0.000000557 31 6 0.000000100 0.000000917 0.000000489 32 1 0.000000984 -0.000001130 0.000000193 33 1 0.000000929 0.000000261 0.000000658 34 1 -0.000000156 -0.000000135 -0.000000119 35 1 -0.000000006 0.000000952 0.000000398 36 1 -0.000000062 0.000000233 0.000000062 37 1 0.000000061 -0.000000535 -0.000000143 38 1 -0.000000078 -0.000001240 -0.000000512 39 1 -0.000000633 -0.000001335 -0.000000957 40 1 -0.000000499 -0.000000617 -0.000000583 41 1 -0.000000308 0.000000087 -0.000000182 42 1 -0.000000075 0.000001104 0.000000404 43 1 0.000000272 0.000001431 0.000000735 44 1 0.000000624 0.000000483 0.000000543 45 1 0.000000482 0.000000034 0.000000334 46 1 -0.000000741 0.000000550 -0.000000252 47 1 -0.000000748 0.000001055 -0.000000069 48 1 -0.000000645 0.000001006 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000622 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 0.000000057 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 16 107 DE= -6.82D-12 DEPred=-2.92D-11 R= 2.34D-01 Trust test= 2.34D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00223 0.00256 0.00299 0.00425 0.00684 Eigenvalues --- 0.00852 0.01026 0.01465 0.01572 0.01655 Eigenvalues --- 0.01823 0.01919 0.02071 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02223 0.02233 Eigenvalues --- 0.02237 0.02241 0.02263 0.02265 0.02272 Eigenvalues --- 0.02294 0.02298 0.02307 0.02364 0.02487 Eigenvalues --- 0.02506 0.02575 0.02664 0.03235 0.04394 Eigenvalues --- 0.04676 0.04965 0.05215 0.05481 0.05540 Eigenvalues --- 0.05621 0.06009 0.06749 0.07017 0.07314 Eigenvalues --- 0.07391 0.08475 0.08524 0.09532 0.12631 Eigenvalues --- 0.15209 0.15780 0.15848 0.15979 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16017 Eigenvalues --- 0.16024 0.16084 0.16294 0.17332 0.17524 Eigenvalues --- 0.18880 0.19515 0.21302 0.22022 0.22246 Eigenvalues --- 0.22813 0.23113 0.23349 0.23440 0.23746 Eigenvalues --- 0.24130 0.24554 0.24840 0.24994 0.25003 Eigenvalues --- 0.25203 0.25670 0.25817 0.26152 0.27381 Eigenvalues --- 0.28315 0.29576 0.30012 0.30259 0.31863 Eigenvalues --- 0.32393 0.33185 0.34118 0.34577 0.34686 Eigenvalues --- 0.34719 0.34899 0.34974 0.35196 0.35515 Eigenvalues --- 0.35543 0.35573 0.35598 0.35648 0.35654 Eigenvalues --- 0.35825 0.35969 0.36039 0.36316 0.36492 Eigenvalues --- 0.38469 0.40635 0.41346 0.42622 0.42775 Eigenvalues --- 0.43398 0.43776 0.46109 0.46294 0.47008 Eigenvalues --- 0.47186 0.47299 0.47527 0.47825 0.48060 Eigenvalues --- 0.48571 0.48804 0.50748 0.51341 0.52479 Eigenvalues --- 0.53034 0.53305 0.54017 0.56681 0.60098 Eigenvalues --- 0.65582 0.67182 1.30487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.03126566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53874 0.46126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 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2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11324 0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25991 -0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96043 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 0.00000 1.85718 A18 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00131 D25 3.13342 0.00000 -0.00000 0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92710 -0.00000 -0.00000 -0.00000 -0.00000 0.92709 D31 3.04218 -0.00000 -0.00000 -0.00000 -0.00000 3.04218 D32 -1.12242 -0.00000 -0.00000 -0.00000 -0.00000 -1.12242 D33 3.05285 -0.00000 -0.00000 -0.00000 -0.00000 3.05284 D34 -1.11525 -0.00000 -0.00000 -0.00000 -0.00000 -1.11526 D35 1.00333 -0.00000 -0.00000 -0.00000 -0.00000 1.00333 D36 -1.14005 -0.00000 -0.00000 -0.00000 -0.00000 -1.14005 D37 0.97504 -0.00000 -0.00000 -0.00000 -0.00000 0.97503 D38 3.09362 -0.00000 -0.00000 -0.00000 -0.00000 3.09362 D39 -1.05514 0.00000 -0.00000 -0.00000 -0.00000 -1.05514 D40 1.07474 -0.00000 -0.00000 -0.00000 -0.00000 1.07474 D41 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D42 3.11859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.927725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926442 6.673679 2 9 0 -1.989187 10.819252 2.821688 3 9 0 2.367818 9.375963 -0.054682 4 8 0 1.084460 8.418378 4.470084 5 7 0 1.125826 11.197559 5.089222 6 7 0 2.143357 10.918539 5.935408 7 7 0 2.702002 12.623233 4.566713 8 7 0 -0.492367 7.381513 6.489989 9 7 0 3.769341 4.254674 11.990050 10 6 0 3.060306 11.796723 5.583424 11 6 0 1.480082 12.213184 4.284130 12 6 0 -0.101813 10.427953 5.115951 13 6 0 -0.055072 9.191354 4.179760 14 6 0 -1.351207 8.339293 4.373915 15 6 0 -1.369010 7.117972 3.443997 16 6 0 -1.478378 7.879591 5.803378 17 6 0 -2.193863 7.228661 8.034179 18 6 0 -0.874551 7.012714 7.765496 19 6 0 2.985404 4.722471 11.278577 20 6 0 0.121004 6.429781 8.682259 21 6 0 -0.114474 6.371319 10.060176 22 6 0 0.818215 5.810004 10.914141 23 6 0 2.013887 5.301810 10.397221 24 6 0 2.264404 5.361826 9.023740 25 6 0 1.322462 5.922318 8.177959 26 6 0 0.069887 9.649341 2.730046 27 6 0 1.179057 9.294860 1.966311 28 6 0 1.283546 9.734262 0.658469 29 6 0 0.320783 10.524757 0.057937 30 6 0 -0.791019 10.885640 0.808394 31 6 0 -0.892832 10.445726 2.114720 32 1 0 4.018898 11.848116 6.080568 33 1 0 0.824936 12.618505 3.526696 34 1 0 0.912621 7.973318 5.323016 35 1 0 -2.207691 8.974833 4.140718 36 1 0 -2.744129 7.002870 8.934790 37 1 0 -1.027560 6.782088 10.475297 38 1 0 0.628878 5.770791 11.980390 39 1 0 3.191669 4.967628 8.624571 40 1 0 1.511217 5.963482 7.112509 41 1 0 1.954046 8.677393 2.399045 42 1 0 0.441166 10.847254 -0.969012 43 1 0 -1.579465 11.502608 0.394523 44 1 0 -0.929764 11.081032 4.841466 45 1 0 -0.239948 10.104688 6.146945 46 1 0 -0.486912 6.499184 3.616903 47 1 0 -2.260019 6.514176 3.627460 48 1 0 -1.377294 7.427930 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917732 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482038 3.871451 5.596472 2.847612 0.000000 6 N 5.977189 5.175232 6.189596 3.085327 1.352499 7 N 7.665667 5.320405 5.658068 4.506283 2.188582 8 N 2.551362 5.245469 7.415606 2.764324 4.375261 9 N 9.342020 12.661484 13.163109 9.005271 10.139687 10 C 7.254640 5.837809 6.174776 4.068993 2.084573 11 C 6.630331 4.014675 5.259581 3.819902 1.343563 12 C 4.117884 2.996487 5.825909 2.421319 1.449174 13 C 4.045194 2.869706 4.882108 1.407237 2.499300 14 C 2.847116 2.994431 5.875228 2.438847 3.849291 15 C 3.697779 3.804124 5.594923 2.960308 5.057075 16 C 1.734565 4.218176 7.165837 2.938725 4.277945 17 C 1.718386 6.332795 9.531501 4.986542 5.953592 18 C 2.540037 6.338247 8.789374 4.083302 5.355080 19 C 8.187407 11.551461 12.266995 7.976772 9.148383 20 C 3.984808 7.620147 9.490116 4.756594 6.054031 21 C 4.699681 8.700250 10.839742 6.072645 7.038560 22 C 6.072287 9.922795 11.637544 6.957038 7.940407 23 C 6.758193 10.190950 11.223470 6.760753 7.982692 24 C 6.291554 9.292038 9.926819 5.609863 7.129697 25 C 4.977350 7.977256 8.988705 4.476081 6.116138 26 C 5.273586 2.369995 3.620765 2.360585 3.012921 27 C 6.427570 3.618454 2.346091 2.654439 3.657276 28 C 7.590283 4.070320 1.346332 4.037275 4.668799 29 C 7.835927 3.614001 2.350057 4.948442 5.139512 30 C 6.923991 2.343793 3.605867 4.797164 4.700752 31 C 5.610628 1.356952 4.059869 3.683418 3.672587 32 H 8.042946 6.912015 6.817543 4.792462 3.126637 33 H 6.810424 3.413743 5.071570 4.312586 2.133332 34 H 4.118740 4.772469 5.744967 0.977292 3.239730 35 H 2.847545 2.278039 6.220737 3.355054 4.117342 36 H 2.453638 7.246014 10.610098 6.049410 6.881887 37 H 4.423388 8.706385 11.363857 6.572721 7.289943 38 H 6.768910 10.780679 12.683223 7.976339 8.785498 39 H 7.115219 9.734280 9.769420 5.797220 7.455095 40 H 4.919304 7.364949 7.984199 3.631948 5.624748 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867530 4.502978 2.590885 5.991413 6.106854 43 H 7.360223 2.554600 4.506157 5.763608 5.426956 44 H 4.183782 2.295737 6.144394 3.359279 2.073743 45 H 3.538299 3.824626 6.766954 2.722052 2.044134 46 H 4.193668 4.642433 5.468627 2.623058 5.181060 47 H 3.433592 4.388200 6.569998 3.939739 5.961105 48 H 4.592885 3.472060 4.882123 3.366867 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445802 6.432621 0.000000 9 N 9.149295 11.237345 7.628234 0.000000 10 C 1.317533 1.358382 5.739113 9.921194 0.000000 11 C 2.200627 1.319500 5.665811 11.311931 2.087752 12 C 2.439872 3.603095 3.364716 10.017407 3.477220 13 C 3.301297 4.419161 2.967138 9.999878 4.296952 14 C 4.615489 5.900661 2.476432 10.045379 5.733949 15 C 5.743532 6.938409 3.180569 10.374784 6.788718 16 C 4.729652 6.442597 1.300667 8.885578 5.999330 17 C 6.068897 8.068098 2.302819 7.749407 7.381035 18 C 5.264263 7.382538 1.381664 6.857067 6.567440 19 C 8.224947 10.370702 6.488141 1.157405 9.082148 20 C 5.637734 7.871348 2.467401 5.383580 6.859033 21 C 6.541309 8.786188 3.729548 4.825828 7.717224 22 C 7.255406 9.500452 4.874463 3.505107 8.323720 23 C 7.174412 9.384645 5.086545 2.591374 8.151781 24 C 6.358420 8.531390 4.254270 3.505655 7.340104 25 C 5.537610 7.736051 2.876126 4.827037 6.652845 26 C 4.022994 4.375546 4.426775 11.337374 4.657855 27 C 4.395444 4.489934 5.188277 11.514703 4.783504 28 C 5.476118 5.062859 6.534211 12.830034 5.627237 29 C 6.166158 5.513879 7.205032 13.913368 6.297133 30 C 5.907446 5.417138 6.681962 13.776648 6.201910 31 C 4.903025 4.865864 5.356562 12.553371 5.429954 32 H 2.098294 2.150995 6.361579 9.625207 1.081061 33 H 3.229553 2.145934 6.159747 12.257714 3.146797 34 H 3.250240 5.039404 1.919909 8.150982 4.393039 35 H 5.092202 6.131670 3.316637 10.936948 6.147866 36 H 6.943794 8.962640 3.345273 7.701460 8.240397 37 H 6.911985 9.107138 4.065516 5.629614 8.110957 38 H 8.082993 10.306135 5.830620 3.487293 9.118381 39 H 6.613916 8.678379 4.894426 3.488332 7.476788 40 H 5.132033 7.228508 2.532329 5.639996 6.226113 41 H 4.190994 4.563757 4.939642 10.716488 4.592853 42 H 7.111508 6.237766 8.277653 14.915634 7.120098 43 H 6.700892 6.082264 7.437736 14.683274 6.966970 44 H 3.266066 3.955198 4.073744 10.944542 4.121088 45 H 2.527300 4.182735 2.756280 9.189067 3.751295 46 H 5.641319 6.969597 3.005520 9.657282 6.671872 47 H 6.641894 7.926186 3.474325 10.554214 7.748352 48 H 6.090514 6.952426 4.187084 11.338855 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391025 1.551714 0.000000 14 C 4.799092 2.544426 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976851 2.526392 1.506938 2.481673 17 C 7.239213 4.809178 4.825260 3.916772 4.665019 18 C 6.686486 4.391022 4.274987 3.672851 4.350968 19 C 10.358526 8.947703 8.922365 8.919750 9.277929 20 C 7.391778 5.362237 5.284864 4.937152 5.489366 21 C 8.368554 6.395452 6.521918 6.142963 6.775335 22 C 9.240986 7.469332 7.586043 7.340181 7.892895 23 C 9.242398 7.658025 7.620102 7.538592 7.942906 24 C 8.367805 6.821689 6.596165 6.599911 6.886165 25 C 7.400118 5.630738 5.345072 5.240327 5.575303 26 C 3.313173 2.515603 1.525463 2.537329 2.997996 27 C 3.738919 3.583959 2.536365 3.621036 3.662656 28 C 4.396487 4.719065 3.806066 4.763654 4.651902 29 C 4.696325 5.076560 4.348408 5.118541 5.091855 30 C 4.359016 4.386289 3.844260 4.417084 4.634199 31 C 3.668920 3.103774 2.557281 3.122680 3.614924 32 H 3.131461 4.464035 5.221943 6.637961 7.639065 33 H 1.080374 2.860614 3.598093 4.874939 5.922508 34 H 4.402018 2.664055 1.930563 2.481863 3.077038 35 H 4.909904 2.738131 2.163833 1.091722 2.153310 36 H 8.162106 5.770317 5.884793 4.952559 5.661537 37 H 8.609043 6.547666 6.810585 6.305275 7.047594 38 H 10.072805 8.327280 8.545049 8.269003 8.869975 39 H 8.617832 7.278227 6.938121 7.076293 7.229254 40 H 6.859991 5.149720 4.633944 4.619291 4.804844 41 H 4.034849 3.830483 2.733433 3.865115 3.816598 42 H 5.526356 6.123513 5.431217 6.168415 6.054662 43 H 4.999480 5.062630 4.689744 5.088637 5.344963 44 H 2.720248 1.089659 2.184909 2.813068 4.225128 45 H 3.297626 1.089279 2.176735 2.737727 4.183441 46 H 6.079808 4.222639 2.784075 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288423 6.767349 27 C 4.877298 7.243258 6.561710 10.530333 7.377812 28 C 6.126836 8.530621 7.910375 11.865962 8.755130 29 C 6.576015 8.989334 8.553931 12.910053 9.549223 30 C 5.870150 8.219090 7.962902 12.722844 9.093086 31 C 4.531458 6.861646 6.611897 11.479226 7.764551 32 H 6.785726 7.984633 7.082792 8.880441 7.163849 33 H 5.739847 7.647285 7.230531 11.274158 8.085521 34 H 2.440575 4.189888 3.175288 7.094585 3.780698 35 H 2.120352 4.267124 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590148 2.148079 41 H 4.899746 7.145537 6.290541 9.775029 6.920302 42 H 7.639172 10.054603 9.629457 13.928013 10.619021 43 H 6.510929 8.775446 8.659521 13.611426 9.864672 44 H 3.387548 5.160632 5.010411 9.858815 6.122903 45 H 2.569593 3.956130 3.547215 8.105850 4.479179 46 H 2.769332 4.791466 4.198190 8.597379 5.102177 47 H 2.685133 4.464755 4.392198 9.447976 5.588147 48 H 3.436935 5.698757 5.407204 10.257765 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070828 9.025837 7.925230 6.718586 27 C 8.702354 9.609271 9.365983 8.151934 7.069595 28 C 10.082457 10.990684 10.724892 9.489891 8.430609 29 C 10.839062 11.846244 11.706689 10.527067 9.387255 30 C 10.316602 11.422690 11.445185 10.360504 9.133009 31 C 8.963086 10.091949 10.173923 9.140500 7.882362 32 H 7.932046 8.370580 8.093682 7.335698 6.839949 33 H 9.088244 10.046396 10.107015 9.216775 8.168274 34 H 5.105096 5.995792 5.839289 4.726792 3.539106 35 H 6.797046 8.065452 8.393846 7.543034 6.170831 36 H 2.929238 4.246299 5.260325 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263757 9.056428 8.681530 7.414572 6.433132 42 H 11.915776 12.912218 12.744279 11.544228 10.425870 43 H 11.040887 12.199057 12.305123 11.267117 10.007133 44 H 7.076795 8.229007 8.539959 7.771965 6.543473 45 H 5.409914 6.503091 6.797960 6.086253 4.904933 46 H 6.455294 7.444999 7.325326 6.172293 4.940631 47 H 6.782595 7.941480 8.097269 7.135695 5.821641 48 H 7.837341 8.942420 8.944945 7.838016 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626304 5.613459 6.430372 7.190231 7.201214 33 H 3.165546 3.688741 4.093397 4.082920 3.606008 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046240 4.094206 36 H 7.308990 8.318913 9.601050 10.029750 9.215685 37 H 8.331532 9.142539 10.508408 11.151098 10.504480 38 H 10.046118 10.630313 12.013475 12.839003 12.368965 39 H 8.149195 8.191945 9.477368 10.607114 10.581932 40 H 5.904995 6.139362 7.478319 8.484654 8.322848 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987989 4.920365 4.975485 4.040185 45 H 3.461002 4.488552 5.708031 6.129183 5.423439 46 H 3.319644 3.649071 4.727852 5.433586 5.217395 47 H 4.007877 4.724285 5.633890 5.957079 5.405072 48 H 2.671970 3.194762 3.927383 4.236570 3.850394 31 32 33 34 35 31 C 0.000000 32 H 6.466819 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023635 4.981186 0.000000 35 H 2.827905 7.126653 4.780188 3.483849 0.000000 36 H 7.860911 8.795540 8.574443 5.230535 5.211481 37 H 9.129055 8.393153 9.261672 5.632879 6.806448 38 H 11.022798 9.123268 10.880927 7.017996 8.931544 39 H 9.437736 7.382233 9.493454 5.012833 8.081814 40 H 7.130769 6.479374 7.590676 2.756818 5.632944 41 H 3.363415 5.279272 4.251923 3.182749 4.521278 42 H 3.383811 7.968592 4.847267 6.933353 6.052416 43 H 2.132497 7.986999 4.103277 6.554115 4.562707 44 H 2.800022 5.158783 2.677950 3.644744 2.561293 45 H 4.098951 4.602360 3.784040 2.559299 3.028784 46 H 4.242231 7.415055 6.259007 2.653786 3.060115 47 H 4.428846 8.596130 6.840317 3.881964 2.514162 48 H 3.069512 7.887971 5.750340 3.754776 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950951 2.470218 0.000000 41 H 8.221486 8.815214 10.099831 7.351954 5.456936 42 H 11.091018 12.233353 13.910167 11.583268 9.503011 43 H 9.723181 11.144951 13.113460 11.541377 9.239350 44 H 6.056289 7.087351 9.032844 8.286845 6.107810 45 H 4.864594 5.513133 7.318922 6.656126 4.598748 46 H 5.799021 6.885484 8.468970 6.399559 4.061866 47 H 5.351722 6.963016 8.869599 7.555384 5.164402 48 H 6.691921 8.110869 9.929645 8.105665 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974592 4.513884 0.000000 45 H 4.571382 7.186944 6.069501 1.770132 0.000000 46 H 3.490852 6.387305 6.050758 4.763298 4.411549 47 H 4.893553 6.870191 5.983268 4.909131 4.829106 48 H 3.557947 5.131633 4.544975 4.417827 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515633653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000011 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2852 2398. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000003 0.000000758 0.000000276 2 9 0.000000331 0.000001118 0.000000666 3 9 -0.000000341 0.000000406 -0.000000079 4 8 -0.000000128 -0.000000052 -0.000000107 5 7 0.000000693 -0.000000103 0.000000347 6 7 0.000000835 -0.000000663 0.000000334 7 7 0.000000964 -0.000000515 0.000000467 8 7 -0.000000224 0.000000000 -0.000000164 9 7 -0.000000529 -0.000002097 -0.000001181 10 6 0.000000893 -0.000000752 0.000000264 11 6 0.000000935 -0.000000048 0.000000423 12 6 0.000000423 0.000000141 0.000000370 13 6 0.000000049 0.000000314 0.000000171 14 6 -0.000000173 0.000000671 0.000000157 15 6 -0.000000628 0.000000812 -0.000000077 16 6 -0.000000160 0.000000440 0.000000022 17 6 -0.000000023 0.000000278 0.000000034 18 6 -0.000000227 -0.000000107 0.000000030 19 6 -0.000000225 -0.000001869 -0.000000783 20 6 -0.000000220 -0.000000497 -0.000000389 21 6 -0.000000085 -0.000000660 -0.000000344 22 6 -0.000000266 -0.000001024 -0.000000481 23 6 -0.000000437 -0.000001304 -0.000000798 24 6 -0.000000488 -0.000001190 -0.000000913 25 6 -0.000000464 -0.000000752 -0.000000565 26 6 0.000000019 0.000000568 0.000000231 27 6 -0.000000172 0.000000397 0.000000061 28 6 -0.000000210 0.000000596 0.000000110 29 6 -0.000000033 0.000000953 0.000000354 30 6 0.000000132 0.000001129 0.000000546 31 6 0.000000214 0.000000913 0.000000445 32 1 0.000000984 -0.000001138 0.000000198 33 1 0.000000955 0.000000179 0.000000701 34 1 -0.000000165 -0.000000123 -0.000000181 35 1 -0.000000011 0.000000936 0.000000373 36 1 -0.000000036 0.000000271 0.000000071 37 1 0.000000091 -0.000000476 -0.000000151 38 1 -0.000000032 -0.000001207 -0.000000505 39 1 -0.000000640 -0.000001402 -0.000000943 40 1 -0.000000534 -0.000000654 -0.000000572 41 1 -0.000000286 0.000000097 -0.000000149 42 1 -0.000000059 0.000001103 0.000000397 43 1 0.000000268 0.000001415 0.000000732 44 1 0.000000660 0.000000456 0.000000591 45 1 0.000000507 0.000000056 0.000000346 46 1 -0.000000764 0.000000560 -0.000000263 47 1 -0.000000753 0.000001055 -0.000000071 48 1 -0.000000642 0.000001013 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000068 Search for a local minimum. Step number 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= 6.82D-12 DEPred=-1.93D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00225 0.00295 0.00352 0.00426 0.00674 Eigenvalues --- 0.00854 0.01027 0.01444 0.01602 0.01650 Eigenvalues --- 0.01824 0.01920 0.02080 0.02124 0.02129 Eigenvalues --- 0.02177 0.02190 0.02218 0.02223 0.02232 Eigenvalues --- 0.02238 0.02241 0.02263 0.02265 0.02272 Eigenvalues --- 0.02292 0.02298 0.02312 0.02361 0.02502 Eigenvalues --- 0.02507 0.02573 0.02664 0.03233 0.04402 Eigenvalues --- 0.04666 0.04937 0.05214 0.05468 0.05538 Eigenvalues --- 0.05623 0.06020 0.06756 0.06957 0.07058 Eigenvalues --- 0.07482 0.08450 0.08519 0.09541 0.12611 Eigenvalues --- 0.15185 0.15737 0.15846 0.15979 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16016 Eigenvalues --- 0.16023 0.16082 0.16300 0.17317 0.17473 Eigenvalues --- 0.18873 0.19500 0.21339 0.22020 0.22209 Eigenvalues --- 0.22959 0.23228 0.23323 0.23456 0.23743 Eigenvalues --- 0.24119 0.24570 0.24834 0.24993 0.25004 Eigenvalues --- 0.25195 0.25677 0.25814 0.26163 0.27225 Eigenvalues --- 0.28303 0.29591 0.29976 0.30238 0.31721 Eigenvalues --- 0.32375 0.33178 0.34194 0.34564 0.34681 Eigenvalues --- 0.34717 0.34859 0.34969 0.35192 0.35512 Eigenvalues --- 0.35539 0.35572 0.35598 0.35642 0.35650 Eigenvalues --- 0.35823 0.35960 0.36037 0.36338 0.36485 Eigenvalues --- 0.38510 0.40605 0.41388 0.42610 0.42769 Eigenvalues --- 0.43373 0.43730 0.46095 0.46224 0.47004 Eigenvalues --- 0.47187 0.47296 0.47530 0.47786 0.48059 Eigenvalues --- 0.48571 0.48827 0.50618 0.51412 0.52513 Eigenvalues --- 0.53031 0.53297 0.54028 0.56681 0.60063 Eigenvalues --- 0.65471 0.67236 1.30416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.59556393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24604707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 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0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.626359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978062 7.926490 6.673696 2 9 0 -1.989196 10.819231 2.821675 3 9 0 2.367837 9.375974 -0.054670 4 8 0 1.084467 8.418394 4.470094 5 7 0 1.125808 11.197578 5.089218 6 7 0 2.143336 10.918573 5.935414 7 7 0 2.701972 12.623265 4.566713 8 7 0 -0.492366 7.381503 6.489986 9 7 0 3.769327 4.254612 11.990029 10 6 0 3.060276 11.796767 5.583433 11 6 0 1.480059 12.213202 4.284123 12 6 0 -0.101825 10.427962 5.115947 13 6 0 -0.055070 9.191358 4.179762 14 6 0 -1.351199 8.339288 4.373915 15 6 0 -1.368984 7.117959 3.444006 16 6 0 -1.478373 7.879596 5.803381 17 6 0 -2.193849 7.228706 8.034196 18 6 0 -0.874545 7.012726 7.765501 19 6 0 2.985393 4.722422 11.278561 20 6 0 0.121006 6.429779 8.682259 21 6 0 -0.114451 6.371349 10.060181 22 6 0 0.818234 5.810019 10.914141 23 6 0 2.013880 5.301777 10.397210 24 6 0 2.264378 5.361761 9.023724 25 6 0 1.322440 5.922269 8.177949 26 6 0 0.069891 9.649341 2.730047 27 6 0 1.179068 9.294868 1.966318 28 6 0 1.283558 9.734264 0.658474 29 6 0 0.320789 10.524747 0.057935 30 6 0 -0.791020 10.885622 0.808385 31 6 0 -0.892834 10.445713 2.114712 32 1 0 4.018864 11.848174 6.080584 33 1 0 0.824915 12.618509 3.526680 34 1 0 0.912624 7.973326 5.323021 35 1 0 -2.207688 8.974818 4.140707 36 1 0 -2.744111 7.002935 8.934815 37 1 0 -1.027517 6.782155 10.475309 38 1 0 0.628913 5.770832 11.980394 39 1 0 3.191624 4.967526 8.624547 40 1 0 1.511178 5.963408 7.112495 41 1 0 1.954061 8.677410 2.399058 42 1 0 0.441174 10.847240 -0.969015 43 1 0 -1.579470 11.502580 0.394507 44 1 0 -0.929781 11.081033 4.841458 45 1 0 -0.239960 10.104700 6.146942 46 1 0 -0.486882 6.499180 3.616923 47 1 0 -2.259989 6.514157 3.627466 48 1 0 -1.377263 7.427910 2.397756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917711 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647793 4.234231 4.799739 0.000000 5 N 5.482001 3.871453 5.596469 2.847611 0.000000 6 N 5.977152 5.175235 6.189598 3.085330 1.352499 7 N 7.665629 5.320409 5.658068 4.506284 2.188582 8 N 2.551362 5.245472 7.415605 2.764328 4.375278 9 N 9.342020 12.661498 13.163104 9.005274 10.139731 10 C 7.254602 5.837812 6.174781 4.068998 2.084573 11 C 6.630294 4.014678 5.259576 3.819901 1.343564 12 C 4.117849 2.996489 5.825908 2.421318 1.449174 13 C 4.045180 2.869706 4.882108 1.407236 2.499300 14 C 2.847118 2.994429 5.875229 2.438848 3.849291 15 C 3.697804 3.804125 5.594926 2.960306 5.057074 16 C 1.734564 4.218170 7.165838 2.938726 4.277942 17 C 1.718387 6.332782 9.531500 4.986535 5.953567 18 C 2.540037 6.338244 8.789372 4.083299 5.355080 19 C 8.187406 11.551473 12.266990 7.976775 9.148424 20 C 3.984808 7.620150 9.490113 4.756593 6.054046 21 C 4.699682 8.700247 10.839730 6.072632 7.038551 22 C 6.072288 9.922796 11.637531 6.957028 7.940410 23 C 6.758192 10.190959 11.223465 6.760755 7.982726 24 C 6.291553 9.292054 9.926825 5.609878 7.129757 25 C 4.977348 7.977270 8.988712 4.476098 6.116192 26 C 5.273576 2.369995 3.620764 2.360585 3.012920 27 C 6.427565 3.618454 2.346091 2.654440 3.657273 28 C 7.590280 4.070320 1.346331 4.037276 4.668797 29 C 7.835921 3.614001 2.350056 4.948442 5.139511 30 C 6.923980 2.343794 3.605867 4.797164 4.700753 31 C 5.610615 1.356952 4.059869 3.683418 3.672588 32 H 8.042908 6.912019 6.817552 4.792468 3.126637 33 H 6.810388 3.413745 5.071560 4.312582 2.133332 34 H 4.118732 4.772469 5.744966 0.977292 3.239740 35 H 2.847543 2.278035 6.220735 3.355054 4.117345 36 H 2.453639 7.245998 10.610097 6.049402 6.881854 37 H 4.423391 8.706372 11.363837 6.572698 7.289906 38 H 6.768912 10.780676 12.683205 7.976323 8.785487 39 H 7.115216 9.734303 9.769434 5.797247 7.455178 40 H 4.919300 7.364969 7.984217 3.631985 5.624828 41 H 6.569798 4.507247 2.584567 2.261078 3.778122 42 H 8.867525 4.502978 2.590885 5.991413 6.106853 43 H 7.360210 2.554600 4.506157 5.763608 5.426958 44 H 4.183741 2.295741 6.144395 3.359278 2.073744 45 H 3.538258 3.824629 6.766952 2.722049 2.044134 46 H 4.193692 4.642435 5.468635 2.623056 5.181059 47 H 3.433632 4.388199 6.570000 3.939738 5.961105 48 H 4.592908 3.472063 4.882122 3.366862 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445822 6.432639 0.000000 9 N 9.149349 11.237403 7.628233 0.000000 10 C 1.317533 1.358382 5.739133 9.921256 0.000000 11 C 2.200627 1.319500 5.665827 11.311979 2.087752 12 C 2.439871 3.603095 3.364731 10.017438 3.477220 13 C 3.301299 4.419163 2.967143 9.999887 4.296956 14 C 4.615492 5.900663 2.476430 10.045375 5.733952 15 C 5.743533 6.938411 3.180552 10.374753 6.788721 16 C 4.729650 6.442595 1.300667 8.885577 5.999329 17 C 6.068869 8.068071 2.302819 7.749407 7.381006 18 C 5.264263 7.382538 1.381664 6.857067 6.567441 19 C 8.224997 10.370754 6.488140 1.157405 9.082204 20 C 5.637752 7.871364 2.467400 5.383580 6.859052 21 C 6.541296 8.786176 3.729547 4.825828 7.717210 22 C 7.255408 9.500455 4.874462 3.505107 8.323722 23 C 7.174454 9.384687 5.086544 2.591374 8.151827 24 C 6.358496 8.531464 4.254271 3.505655 7.340187 25 C 5.537680 7.736116 2.876126 4.827037 6.652918 26 C 4.022997 4.375548 4.426778 11.337380 4.657860 27 C 4.395447 4.489936 5.188278 11.514704 4.783509 28 C 5.476120 5.062860 6.534212 12.830034 5.627243 29 C 6.166160 5.513882 7.205032 13.913370 6.297139 30 C 5.907449 5.417142 6.681963 13.776655 6.201915 31 C 4.903028 4.865868 5.356564 12.553380 5.429958 32 H 2.098294 2.150995 6.361600 9.625278 1.081061 33 H 3.229553 2.145934 6.159760 12.257757 3.146797 34 H 3.250256 5.039415 1.919910 8.150986 4.393054 35 H 5.092206 6.131672 3.316639 10.936951 6.147869 36 H 6.943757 8.962602 3.345273 7.701460 8.240357 37 H 6.911940 9.107094 4.065513 5.629615 8.110908 38 H 8.082977 10.306119 5.830618 3.487293 9.118363 39 H 6.614024 8.678486 4.894427 3.488332 7.476908 40 H 5.132134 7.228602 2.532331 5.639996 6.226219 41 H 4.190996 4.563756 4.939642 10.716485 4.592857 42 H 7.111511 6.237769 8.277653 14.915635 7.120104 43 H 6.700895 6.082268 7.437737 14.683283 6.966975 44 H 3.266065 3.955198 4.073757 10.944574 4.121087 45 H 2.527297 4.182733 2.756299 9.189100 3.751292 46 H 5.641320 6.969600 3.005498 9.657241 6.671876 47 H 6.641896 7.926188 3.474307 10.554177 7.748355 48 H 6.090514 6.952427 4.187069 11.338823 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391025 1.551714 0.000000 14 C 4.799093 2.544427 1.563224 0.000000 15 C 5.897825 3.918826 2.562555 1.535152 0.000000 16 C 5.462655 2.976847 2.526390 1.506938 2.481674 17 C 7.239188 4.809155 4.825250 3.916773 4.665031 18 C 6.686486 4.391021 4.274985 3.672849 4.350961 19 C 10.358569 8.947732 8.922374 8.919747 9.277901 20 C 7.391793 5.362248 5.284866 4.937149 5.489350 21 C 8.368545 6.395444 6.521910 6.142959 6.775327 22 C 9.240990 7.469334 7.586038 7.340177 7.892880 23 C 9.242434 7.658049 7.620109 7.538588 7.942880 24 C 8.367867 6.821732 6.596182 6.599908 6.886131 25 C 7.400173 5.630777 5.345089 5.240324 5.575271 26 C 3.313172 2.515603 1.525463 2.537329 2.997998 27 C 3.738915 3.583958 2.536365 3.621037 3.662657 28 C 4.396484 4.719065 3.806066 4.763654 4.651905 29 C 4.696323 5.076560 4.348408 5.118541 5.091857 30 C 4.359016 4.386290 3.844260 4.417083 4.634201 31 C 3.668921 3.103775 2.557281 3.122679 3.614926 32 H 3.131461 4.464035 5.221948 6.637965 7.639069 33 H 1.080374 2.860614 3.598090 4.874937 5.922506 34 H 4.402027 2.664062 1.930564 2.481859 3.077025 35 H 4.909906 2.738134 2.163834 1.091722 2.153309 36 H 8.162072 5.770288 5.884782 4.952560 5.661553 37 H 8.609006 6.547638 6.810567 6.305271 7.047594 38 H 10.072793 8.327273 8.545039 8.268999 8.869964 39 H 8.617920 7.278285 6.938148 7.076290 7.229212 40 H 6.860071 5.149779 4.633974 4.619288 4.804803 41 H 4.034844 3.830481 2.733433 3.865117 3.816599 42 H 5.526355 6.123513 5.431216 6.168414 6.054665 43 H 4.999482 5.062632 4.689744 5.088636 5.344965 44 H 2.720250 1.089659 2.184909 2.813069 4.225130 45 H 3.297626 1.089279 2.176735 2.737729 4.183441 46 H 6.079808 4.222638 2.784075 2.169349 1.091280 47 H 6.848231 4.710745 3.511995 2.171218 1.091845 48 H 5.884019 4.244481 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753895 2.487157 3.717370 1.398334 26 C 3.869690 6.254437 5.761900 10.288429 6.767350 27 C 4.877298 7.243254 6.561708 10.530334 7.377811 28 C 6.126836 8.530618 7.910373 11.865961 8.755128 29 C 6.576013 8.989329 8.553928 12.910055 9.549222 30 C 5.870147 8.219082 7.962899 12.722849 9.093087 31 C 4.531455 6.861637 6.611894 11.479234 7.764552 32 H 6.785726 7.984603 7.082792 8.880504 7.163868 33 H 5.739843 7.647261 7.230530 11.274196 8.085534 34 H 2.440573 4.189880 3.175284 7.094589 3.780698 35 H 2.120352 4.267125 4.331998 9.797955 5.703134 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820224 2.742037 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673274 3.401500 40 H 3.784571 4.022156 2.686849 4.590148 2.148078 41 H 4.899747 7.145535 6.290539 9.775026 6.920300 42 H 7.639170 10.054598 9.629454 13.928014 10.619019 43 H 6.510925 8.775438 8.659518 13.611434 9.864673 44 H 3.387542 5.160606 5.010408 9.858844 6.122913 45 H 2.569589 3.956102 3.547214 8.105882 4.479193 46 H 2.769332 4.791476 4.198180 8.597340 5.102154 47 H 2.685135 4.464776 4.392193 9.447941 5.588130 48 H 3.436935 5.698768 5.407198 10.257735 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031816 9.070822 9.025841 7.925243 6.718600 27 C 8.702343 9.609262 9.365982 8.151945 7.069606 28 C 10.082446 10.990675 10.724891 9.489899 8.430618 29 C 10.839053 11.846237 11.706690 10.527076 9.387264 30 C 10.316595 11.422686 11.445189 10.360516 9.133020 31 C 8.963079 10.091945 10.173929 9.140514 7.882374 32 H 7.932030 8.370581 8.093734 7.335792 6.840029 33 H 9.088237 10.046400 10.107046 9.216829 8.168321 34 H 5.105085 5.995784 5.839292 4.726807 3.539124 35 H 6.797048 8.065455 8.393849 7.543037 6.170833 36 H 2.929242 4.246302 5.260325 5.271272 4.275222 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082823 41 H 8.263743 9.056416 8.681527 7.414581 6.433142 42 H 11.915766 12.912210 12.744279 11.544236 10.425878 43 H 11.040881 12.199055 12.305129 11.267129 10.007144 44 H 7.076789 8.229011 8.539983 7.772005 6.543509 45 H 5.409907 6.503095 6.797988 6.086300 4.904978 46 H 6.455278 7.444976 7.325290 6.172248 4.940590 47 H 6.782591 7.941467 8.097238 7.135651 5.821600 48 H 7.837332 8.942404 8.944918 7.837982 6.554844 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626310 5.613466 6.430380 7.190238 7.201220 33 H 3.165541 3.688732 4.093388 4.082913 3.606005 34 H 3.200428 3.617309 4.999649 5.880574 5.636116 35 H 2.762663 4.037389 4.989138 5.046236 4.094202 36 H 7.308981 8.318908 9.601046 10.029744 9.215676 37 H 8.331515 9.142520 10.508390 11.151081 10.504465 38 H 10.046107 10.630297 12.013460 12.838991 12.368956 39 H 8.149217 8.191964 9.477384 10.607131 10.581951 40 H 5.905020 6.139385 7.478338 8.484671 8.322866 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739917 3.987989 4.920367 4.975487 4.040188 45 H 3.461002 4.488550 5.708030 6.129183 5.423440 46 H 3.319648 3.649076 4.727859 5.433592 5.217400 47 H 4.007877 4.724286 5.633892 5.957080 5.405071 48 H 2.671970 3.194761 3.927383 4.236572 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466824 0.000000 33 H 3.108915 4.161389 0.000000 34 H 4.434594 5.023652 4.981191 0.000000 35 H 2.827902 7.126657 4.780187 3.483848 0.000000 36 H 7.860900 8.795499 8.574411 5.230527 5.211482 37 H 9.129040 8.393099 9.261639 5.632859 6.806449 38 H 11.022791 9.123246 10.880918 7.017983 8.931547 39 H 9.437758 7.382370 9.493529 5.012858 8.081817 40 H 7.130790 6.479490 7.590744 2.756855 5.632945 41 H 3.363415 5.279279 4.251913 3.182748 4.521276 42 H 3.383811 7.968600 4.847260 6.933352 6.052412 43 H 2.132497 7.987006 4.103276 6.554115 4.562702 44 H 2.800025 5.158782 2.677953 3.644750 2.561296 45 H 4.098953 4.602357 3.784041 2.559306 3.028790 46 H 4.242235 7.415060 6.259005 2.653770 3.060115 47 H 4.428846 8.596135 6.840315 3.881952 2.514161 48 H 3.069515 7.887974 5.750337 3.754761 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708601 2.455976 0.000000 39 H 6.282682 4.951702 4.298197 0.000000 40 H 4.744360 4.292300 4.950952 2.470219 0.000000 41 H 8.221483 8.815192 10.099812 7.351973 5.456962 42 H 11.091013 12.233336 13.910154 11.583283 9.503027 43 H 9.723171 11.144937 13.113454 11.541396 9.239366 44 H 6.056256 7.087325 9.032838 8.286899 6.107861 45 H 4.864560 5.513103 7.318915 6.656188 4.598812 46 H 5.799036 6.885479 8.468952 6.399505 4.061812 47 H 5.351750 6.963028 8.869594 7.555327 5.164345 48 H 6.691936 8.110868 9.929633 8.105624 5.719844 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974594 4.513887 0.000000 45 H 4.571380 7.186944 6.069503 1.770132 0.000000 46 H 3.490857 6.387312 6.050763 4.763299 4.411546 47 H 4.893554 6.870192 5.983268 4.909133 4.829107 48 H 3.557944 5.131635 4.544978 4.417830 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299102 0.0724513 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513551557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000019 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1364 251. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000325 0.000000749 0.000000341 2 9 0.000000468 0.000001151 0.000000608 3 9 -0.000000151 0.000000326 -0.000000219 4 8 0.000000054 -0.000000227 -0.000000117 5 7 0.000000687 -0.000000049 0.000000344 6 7 0.000000636 -0.000000350 0.000000455 7 7 0.000001305 -0.000000322 0.000000618 8 7 -0.000000456 0.000000403 -0.000000248 9 7 -0.000000503 -0.000002065 -0.000001174 10 6 0.000000996 -0.000001001 -0.000000043 11 6 0.000000602 -0.000000469 0.000000668 12 6 0.000000622 0.000000025 0.000000273 13 6 -0.000000352 0.000000470 0.000000099 14 6 -0.000000115 0.000000818 0.000000139 15 6 -0.000000739 0.000000853 -0.000000020 16 6 0.000000598 0.000000076 0.000000217 17 6 -0.000000117 0.000000147 -0.000000072 18 6 -0.000000147 -0.000000064 -0.000000013 19 6 -0.000000411 -0.000001807 -0.000000917 20 6 -0.000000248 -0.000000495 -0.000000402 21 6 -0.000000105 -0.000000705 -0.000000328 22 6 -0.000000169 -0.000001111 -0.000000564 23 6 -0.000000348 -0.000001323 -0.000000772 24 6 -0.000000501 -0.000001128 -0.000000759 25 6 -0.000000413 -0.000000745 -0.000000556 26 6 0.000000054 0.000000559 0.000000239 27 6 -0.000000055 0.000000341 0.000000019 28 6 -0.000000552 0.000000678 0.000000377 29 6 0.000000077 0.000000955 0.000000236 30 6 0.000000193 0.000001121 0.000000550 31 6 0.000000035 0.000000948 0.000000532 32 1 0.000001006 -0.000001123 0.000000177 33 1 0.000000925 0.000000301 0.000000634 34 1 -0.000000164 -0.000000155 -0.000000122 35 1 -0.000000014 0.000000975 0.000000401 36 1 -0.000000061 0.000000238 0.000000081 37 1 0.000000055 -0.000000541 -0.000000130 38 1 -0.000000081 -0.000001244 -0.000000501 39 1 -0.000000626 -0.000001329 -0.000000953 40 1 -0.000000490 -0.000000611 -0.000000576 41 1 -0.000000314 0.000000094 -0.000000191 42 1 -0.000000084 0.000001105 0.000000418 43 1 0.000000261 0.000001437 0.000000742 44 1 0.000000620 0.000000484 0.000000522 45 1 0.000000474 0.000000048 0.000000340 46 1 -0.000000729 0.000000541 -0.000000250 47 1 -0.000000750 0.000001035 -0.000000074 48 1 -0.000000646 0.000000983 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000081 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= 2.27D-12 DEPred=-2.63D-11 R=-8.66D-02 Trust test=-8.66D-02 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00228 0.00261 0.00301 0.00424 0.00690 Eigenvalues --- 0.00853 0.01025 0.01470 0.01580 0.01653 Eigenvalues --- 0.01824 0.01919 0.02069 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02224 0.02233 Eigenvalues --- 0.02238 0.02241 0.02263 0.02265 0.02273 Eigenvalues --- 0.02294 0.02298 0.02307 0.02366 0.02495 Eigenvalues --- 0.02507 0.02575 0.02668 0.03236 0.04396 Eigenvalues --- 0.04683 0.04996 0.05216 0.05474 0.05547 Eigenvalues --- 0.05621 0.06012 0.06721 0.07017 0.07359 Eigenvalues --- 0.07383 0.08472 0.08527 0.09535 0.12636 Eigenvalues --- 0.15253 0.15795 0.15846 0.15982 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16016 Eigenvalues --- 0.16023 0.16078 0.16297 0.17358 0.17566 Eigenvalues --- 0.18915 0.19519 0.21329 0.22022 0.22258 Eigenvalues --- 0.22863 0.23119 0.23349 0.23442 0.23753 Eigenvalues --- 0.24134 0.24552 0.24842 0.24994 0.25004 Eigenvalues --- 0.25199 0.25674 0.25819 0.26167 0.27418 Eigenvalues --- 0.28369 0.29596 0.30079 0.30274 0.31926 Eigenvalues --- 0.32394 0.33182 0.34183 0.34571 0.34691 Eigenvalues --- 0.34725 0.34866 0.34988 0.35190 0.35513 Eigenvalues --- 0.35541 0.35572 0.35598 0.35647 0.35653 Eigenvalues --- 0.35822 0.35968 0.36043 0.36334 0.36497 Eigenvalues --- 0.38544 0.40665 0.41263 0.42614 0.42773 Eigenvalues --- 0.43409 0.43847 0.46104 0.46330 0.46998 Eigenvalues --- 0.47190 0.47298 0.47526 0.47781 0.48063 Eigenvalues --- 0.48583 0.48871 0.50656 0.51420 0.52552 Eigenvalues --- 0.53034 0.53238 0.54024 0.56760 0.60087 Eigenvalues --- 0.65896 0.67237 1.30542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.39667492D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45562 0.54438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.861317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926463 6.673687 2 9 0 -1.989192 10.819242 2.821680 3 9 0 2.367828 9.375969 -0.054676 4 8 0 1.084463 8.418386 4.470089 5 7 0 1.125816 11.197568 5.089221 6 7 0 2.143344 10.918556 5.935415 7 7 0 2.701990 12.623245 4.566714 8 7 0 -0.492366 7.381509 6.489988 9 7 0 3.769336 4.254645 11.990039 10 6 0 3.060291 11.796742 5.583432 11 6 0 1.480074 12.213190 4.284127 12 6 0 -0.101821 10.427958 5.115949 13 6 0 -0.055072 9.191357 4.179761 14 6 0 -1.351203 8.339291 4.373915 15 6 0 -1.368998 7.117966 3.444001 16 6 0 -1.478376 7.879593 5.803379 17 6 0 -2.193856 7.228681 8.034187 18 6 0 -0.874548 7.012720 7.765498 19 6 0 2.985400 4.722448 11.278568 20 6 0 0.121006 6.429781 8.682259 21 6 0 -0.114462 6.371335 10.060178 22 6 0 0.818226 5.810013 10.914141 23 6 0 2.013885 5.301795 10.397215 24 6 0 2.264392 5.361795 9.023731 25 6 0 1.322452 5.922294 8.177954 26 6 0 0.069888 9.649341 2.730046 27 6 0 1.179062 9.294864 1.966315 28 6 0 1.283552 9.734263 0.658472 29 6 0 0.320786 10.524752 0.057936 30 6 0 -0.791019 10.885631 0.808389 31 6 0 -0.892833 10.445720 2.114715 32 1 0 4.018880 11.848141 6.080582 33 1 0 0.824931 12.618504 3.526686 34 1 0 0.912622 7.973323 5.323019 35 1 0 -2.207690 8.974826 4.140713 36 1 0 -2.744120 7.002899 8.934801 37 1 0 -1.027538 6.782122 10.475303 38 1 0 0.628896 5.770813 11.980392 39 1 0 3.191648 4.967579 8.624558 40 1 0 1.511198 5.963446 7.112502 41 1 0 1.954053 8.677402 2.399052 42 1 0 0.441170 10.847247 -0.969014 43 1 0 -1.579468 11.502594 0.394514 44 1 0 -0.929773 11.081034 4.841460 45 1 0 -0.239957 10.104695 6.146943 46 1 0 -0.486899 6.499182 3.616912 47 1 0 -2.260006 6.514167 3.627464 48 1 0 -1.377281 7.427921 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917723 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647796 4.234231 4.799738 0.000000 5 N 5.482020 3.871453 5.596472 2.847611 0.000000 6 N 5.977169 5.175235 6.189601 3.085329 1.352499 7 N 7.665649 5.320409 5.658066 4.506280 2.188582 8 N 2.551362 5.245471 7.415605 2.764326 4.375268 9 N 9.342020 12.661491 13.163105 9.005272 10.139707 10 C 7.254620 5.837812 6.174780 4.068994 2.084573 11 C 6.630315 4.014678 5.259576 3.819899 1.343564 12 C 4.117868 2.996488 5.825908 2.421319 1.449174 13 C 4.045187 2.869706 4.882108 1.407236 2.499300 14 C 2.847117 2.994431 5.875229 2.438848 3.849291 15 C 3.697790 3.804125 5.594925 2.960308 5.057074 16 C 1.734565 4.218174 7.165838 2.938725 4.277943 17 C 1.718386 6.332790 9.531500 4.986539 5.953580 18 C 2.540037 6.338247 8.789372 4.083301 5.355079 19 C 8.187407 11.551468 12.266991 7.976773 9.148401 20 C 3.984808 7.620150 9.490114 4.756593 6.054037 21 C 4.699681 8.700249 10.839735 6.072639 7.038553 22 C 6.072288 9.922796 11.637536 6.957033 7.940407 23 C 6.758192 10.190955 11.223466 6.760754 7.982707 24 C 6.291554 9.292047 9.926821 5.609870 7.129725 25 C 4.977349 7.977264 8.988708 4.476089 6.116163 26 C 5.273582 2.369995 3.620765 2.360585 3.012922 27 C 6.427568 3.618454 2.346091 2.654439 3.657276 28 C 7.590282 4.070320 1.346332 4.037275 4.668799 29 C 7.835925 3.614001 2.350057 4.948442 5.139513 30 C 6.923986 2.343793 3.605867 4.797164 4.700754 31 C 5.610623 1.356952 4.059869 3.683418 3.672589 32 H 8.042925 6.912018 6.817551 4.792464 3.126637 33 H 6.810410 3.413746 5.071560 4.312581 2.133332 34 H 4.118736 4.772470 5.744966 0.977292 3.239733 35 H 2.847544 2.278038 6.220737 3.355054 4.117343 36 H 2.453638 7.246008 10.610098 6.049406 6.881871 37 H 4.423390 8.706380 11.363846 6.572709 7.289923 38 H 6.768912 10.780678 12.683213 7.976330 8.785491 39 H 7.115217 9.734292 9.769426 5.797233 7.455135 40 H 4.919302 7.364959 7.984207 3.631966 5.624786 41 H 6.569799 4.507247 2.584567 2.261077 3.778125 42 H 8.867529 4.502978 2.590885 5.991413 6.106855 43 H 7.360218 2.554600 4.506157 5.763608 5.426959 44 H 4.183766 2.295738 6.144393 3.359279 2.073744 45 H 3.538279 3.824627 6.766953 2.722051 2.044134 46 H 4.193678 4.642434 5.468631 2.623058 5.181059 47 H 3.433609 4.388200 6.570000 3.939739 5.961105 48 H 4.592895 3.472061 4.882124 3.366866 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445809 6.432626 0.000000 9 N 9.149318 11.237368 7.628233 0.000000 10 C 1.317533 1.358382 5.739119 9.921218 0.000000 11 C 2.200627 1.319500 5.665817 11.311951 2.087752 12 C 2.439872 3.603095 3.364723 10.017423 3.477220 13 C 3.301299 4.419161 2.967140 9.999883 4.296954 14 C 4.615490 5.900662 2.476431 10.045377 5.733950 15 C 5.743533 6.938409 3.180562 10.374770 6.788719 16 C 4.729649 6.442595 1.300667 8.885577 5.999327 17 C 6.068881 8.068084 2.302819 7.749407 7.381018 18 C 5.264259 7.382535 1.381664 6.857067 6.567437 19 C 8.224968 10.370723 6.488141 1.157405 9.082170 20 C 5.637739 7.871352 2.467401 5.383580 6.859037 21 C 6.541298 8.786178 3.729547 4.825829 7.717211 22 C 7.255402 9.500449 4.874462 3.505107 8.323715 23 C 7.174429 9.384661 5.086544 2.591374 8.151798 24 C 6.358455 8.531421 4.254271 3.505655 7.340140 25 C 5.537642 7.736079 2.876126 4.827037 6.652876 26 C 4.022998 4.375547 4.426777 11.337377 4.657858 27 C 4.395449 4.489934 5.188277 11.514702 4.783508 28 C 5.476123 5.062859 6.534211 12.830033 5.627242 29 C 6.166163 5.513881 7.205032 13.913369 6.297139 30 C 5.907450 5.417142 6.681963 13.776651 6.201915 31 C 4.903029 4.865867 5.356563 12.553376 5.429958 32 H 2.098294 2.150995 6.361584 9.625235 1.081061 33 H 3.229553 2.145934 6.159752 12.257732 3.146797 34 H 3.250247 5.039406 1.919909 8.150984 4.393043 35 H 5.092203 6.131671 3.316638 10.936949 6.147867 36 H 6.943774 8.962622 3.345273 7.701460 8.240376 37 H 6.911957 9.107113 4.065515 5.629615 8.110928 38 H 8.082980 10.306122 5.830619 3.487294 9.118366 39 H 6.613967 8.678426 4.894426 3.488332 7.476842 40 H 5.132081 7.228550 2.532330 5.639996 6.226161 41 H 4.190999 4.563754 4.939642 10.716486 4.592856 42 H 7.111513 6.237769 8.277653 14.915634 7.120104 43 H 6.700896 6.082269 7.437737 14.683278 6.966976 44 H 3.266065 3.955199 4.073751 10.944560 4.121088 45 H 2.527298 4.182734 2.756289 9.189085 3.751293 46 H 5.641320 6.969596 3.005511 9.657263 6.671873 47 H 6.641895 7.926186 3.474317 10.554196 7.748352 48 H 6.090516 6.952427 4.187077 11.338840 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391024 1.551714 0.000000 14 C 4.799092 2.544426 1.563223 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462656 2.976849 2.526391 1.506938 2.481674 17 C 7.239201 4.809168 4.825255 3.916772 4.665024 18 C 6.686485 4.391022 4.274987 3.672850 4.350965 19 C 10.358544 8.947718 8.922370 8.919749 9.277916 20 C 7.391783 5.362242 5.284865 4.937151 5.489358 21 C 8.368547 6.395448 6.521914 6.142961 6.775331 22 C 9.240985 7.469333 7.586041 7.340179 7.892888 23 C 9.242413 7.658037 7.620106 7.538590 7.942894 24 C 8.367833 6.821711 6.596174 6.599909 6.886149 25 C 7.400142 5.630758 5.345081 5.240326 5.575288 26 C 3.313172 2.515603 1.525463 2.537329 2.997997 27 C 3.738915 3.583958 2.536365 3.621037 3.662657 28 C 4.396484 4.719065 3.806066 4.763654 4.651904 29 C 4.696324 5.076560 4.348408 5.118541 5.091856 30 C 4.359017 4.386289 3.844260 4.417084 4.634200 31 C 3.668921 3.103775 2.557281 3.122680 3.614925 32 H 3.131461 4.464035 5.221945 6.637962 7.639067 33 H 1.080374 2.860614 3.598090 4.874938 5.922506 34 H 4.402019 2.664058 1.930564 2.481861 3.077033 35 H 4.909905 2.738131 2.163833 1.091722 2.153310 36 H 8.162091 5.770305 5.884788 4.952559 5.661544 37 H 8.609023 6.547652 6.810576 6.305273 7.047594 38 H 10.072797 8.327277 8.545044 8.269001 8.869970 39 H 8.617872 7.278256 6.938135 7.076292 7.229234 40 H 6.860027 5.149750 4.633959 4.619290 4.804825 41 H 4.034844 3.830482 2.733433 3.865116 3.816599 42 H 5.526356 6.123513 5.431216 6.168415 6.054664 43 H 4.999483 5.062631 4.689744 5.088637 5.344964 44 H 2.720250 1.089659 2.184909 2.813069 4.225129 45 H 3.297627 1.089279 2.176735 2.737726 4.183441 46 H 6.079806 4.222638 2.784075 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171218 1.091845 48 H 5.884019 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161040 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254442 5.761901 10.288426 6.767350 27 C 4.877298 7.243256 6.561709 10.530333 7.377811 28 C 6.126836 8.530620 7.910374 11.865961 8.755129 29 C 6.576015 8.989332 8.553930 12.910054 9.549223 30 C 5.870149 8.219087 7.962901 12.722847 9.093087 31 C 4.531457 6.861643 6.611896 11.479231 7.764552 32 H 6.785723 7.984615 7.082787 8.880464 7.163852 33 H 5.739846 7.647276 7.230530 11.274174 8.085527 34 H 2.440574 4.189884 3.175286 7.094587 3.780698 35 H 2.120352 4.267124 4.331997 9.797953 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673274 3.401500 40 H 3.784571 4.022157 2.686850 4.590148 2.148079 41 H 4.899746 7.145536 6.290540 9.775027 6.920300 42 H 7.639171 10.054601 9.629456 13.928013 10.619020 43 H 6.510928 8.775443 8.659520 13.611430 9.864673 44 H 3.387547 5.160623 5.010412 9.858831 6.122910 45 H 2.569590 3.956117 3.547215 8.105868 4.479187 46 H 2.769332 4.791470 4.198185 8.597361 5.102167 47 H 2.685134 4.464764 4.392195 9.447960 5.588139 48 H 3.436935 5.698761 5.407201 10.257751 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031821 9.070825 9.025838 7.925236 6.718593 27 C 8.702348 9.609266 9.365982 8.151939 7.069600 28 C 10.082451 10.990679 10.724891 9.489894 8.430613 29 C 10.839058 11.846240 11.706689 10.527071 9.387260 30 C 10.316599 11.422688 11.445187 10.360509 9.133015 31 C 8.963083 10.091947 10.173926 9.140507 7.882368 32 H 7.932031 8.370572 8.093700 7.335738 6.839983 33 H 9.088240 10.046397 10.107028 9.216799 8.168295 34 H 5.105090 5.995788 5.839290 4.726800 3.539115 35 H 6.797046 8.065453 8.393847 7.543035 6.170832 36 H 2.929241 4.246301 5.260325 5.271273 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263749 9.056421 8.681528 7.414576 6.433136 42 H 11.915771 12.912214 12.744279 11.544232 10.425873 43 H 11.040885 12.199056 12.305126 11.267123 10.007138 44 H 7.076794 8.229011 8.539973 7.771986 6.543493 45 H 5.409911 6.503094 6.797975 6.086278 4.904957 46 H 6.455287 7.444989 7.325310 6.172272 4.940612 47 H 6.782594 7.941474 8.097254 7.135674 5.821621 48 H 7.837337 8.942413 8.944933 7.838001 6.554860 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613464 6.430379 7.190238 7.201220 33 H 3.165541 3.688732 4.093388 4.082914 3.606006 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989140 5.046240 4.094205 36 H 7.308987 8.318910 9.601048 10.029748 9.215682 37 H 8.331524 9.142529 10.508399 11.151089 10.504473 38 H 10.046112 10.630304 12.013467 12.838997 12.368961 39 H 8.149205 8.191954 9.477375 10.607122 10.581941 40 H 5.905007 6.139373 7.478328 8.484662 8.322857 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987988 4.920364 4.975485 4.040185 45 H 3.461002 4.488551 5.708031 6.129183 5.423439 46 H 3.319645 3.649073 4.727855 5.433588 5.217396 47 H 4.007878 4.724286 5.633892 5.957081 5.405072 48 H 2.671971 3.194763 3.927384 4.236572 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466824 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023640 4.981185 0.000000 35 H 2.827905 7.126654 4.780189 3.483849 0.000000 36 H 7.860906 8.795517 8.574430 5.230531 5.211481 37 H 9.129048 8.393120 9.261656 5.632869 6.806448 38 H 11.022795 9.123249 10.880922 7.017989 8.931545 39 H 9.437747 7.382295 9.493488 5.012846 8.081816 40 H 7.130779 6.479427 7.590707 2.756837 5.632945 41 H 3.363415 5.279277 4.251913 3.182749 4.521278 42 H 3.383811 7.968600 4.847261 6.933353 6.052416 43 H 2.132497 7.987006 4.103277 6.554115 4.562706 44 H 2.800022 5.158783 2.677953 3.644747 2.561294 45 H 4.098951 4.602358 3.784041 2.559304 3.028784 46 H 4.242233 7.415057 6.259004 2.653780 3.060115 47 H 4.428846 8.596131 6.840316 3.881959 2.514161 48 H 3.069513 7.887974 5.750337 3.754770 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708599 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744362 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815203 10.099821 7.351963 5.456948 42 H 11.091016 12.233345 13.910160 11.583275 9.503019 43 H 9.723177 11.144944 13.113458 11.541386 9.239358 44 H 6.056276 7.087340 9.032843 8.286873 6.107837 45 H 4.864579 5.513118 7.318919 6.656159 4.598782 46 H 5.799028 6.885482 8.468962 6.399534 4.061841 47 H 5.351734 6.963022 8.869597 7.555357 5.164374 48 H 6.691928 8.110869 9.929639 8.105646 5.719865 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974592 4.513884 0.000000 45 H 4.571382 7.186944 6.069501 1.770132 0.000000 46 H 3.490855 6.387308 6.050759 4.763299 4.411548 47 H 4.893554 6.870192 5.983269 4.909132 4.829106 48 H 3.557947 5.131635 4.544976 4.417828 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514874368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000012 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2852 2398. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000043 0.000000761 0.000000299 2 9 0.000000353 0.000001121 0.000000658 3 9 -0.000000306 0.000000393 -0.000000102 4 8 -0.000000096 -0.000000076 -0.000000108 5 7 0.000000678 -0.000000116 0.000000406 6 7 0.000000801 -0.000000647 0.000000270 7 7 0.000001057 -0.000000472 0.000000506 8 7 -0.000000251 0.000000065 -0.000000231 9 7 -0.000000373 -0.000002191 -0.000001036 10 6 0.000000890 -0.000000739 0.000000244 11 6 0.000000878 -0.000000170 0.000000447 12 6 0.000000488 0.000000182 0.000000362 13 6 -0.000000011 0.000000302 0.000000176 14 6 -0.000000166 0.000000718 0.000000146 15 6 -0.000000666 0.000000813 -0.000000071 16 6 -0.000000038 0.000000373 0.000000054 17 6 -0.000000061 0.000000271 0.000000023 18 6 -0.000000250 -0.000000092 0.000000039 19 6 -0.000000734 -0.000001568 -0.000001244 20 6 -0.000000231 -0.000000487 -0.000000405 21 6 -0.000000075 -0.000000674 -0.000000248 22 6 -0.000000020 -0.000001132 -0.000000559 23 6 -0.000000273 -0.000001397 -0.000000667 24 6 -0.000000516 -0.000001216 -0.000000626 25 6 -0.000000373 -0.000000796 -0.000000565 26 6 0.000000032 0.000000577 0.000000213 27 6 -0.000000160 0.000000388 0.000000065 28 6 -0.000000260 0.000000610 0.000000140 29 6 -0.000000020 0.000000954 0.000000336 30 6 0.000000132 0.000001124 0.000000555 31 6 0.000000187 0.000000916 0.000000443 32 1 0.000000983 -0.000001135 0.000000198 33 1 0.000000947 0.000000203 0.000000673 34 1 -0.000000167 -0.000000123 -0.000000171 35 1 -0.000000001 0.000000940 0.000000379 36 1 -0.000000040 0.000000267 0.000000082 37 1 0.000000072 -0.000000465 -0.000000150 38 1 -0.000000058 -0.000001189 -0.000000543 39 1 -0.000000684 -0.000001379 -0.000000961 40 1 -0.000000536 -0.000000650 -0.000000594 41 1 -0.000000290 0.000000100 -0.000000151 42 1 -0.000000060 0.000001101 0.000000396 43 1 0.000000265 0.000001416 0.000000735 44 1 0.000000648 0.000000451 0.000000585 45 1 0.000000490 0.000000054 0.000000341 46 1 -0.000000750 0.000000555 -0.000000257 47 1 -0.000000745 0.000001056 -0.000000072 48 1 -0.000000643 0.000001006 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002191 RMS 0.000000620 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 0.000000069 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= -3.37D-11 DEPred=-2.86D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00239 0.00296 0.00370 0.00425 0.00664 Eigenvalues --- 0.00855 0.01025 0.01445 0.01609 0.01646 Eigenvalues --- 0.01824 0.01919 0.02077 0.02124 0.02129 Eigenvalues --- 0.02177 0.02190 0.02218 0.02223 0.02232 Eigenvalues --- 0.02239 0.02241 0.02263 0.02265 0.02272 Eigenvalues --- 0.02291 0.02298 0.02312 0.02360 0.02502 Eigenvalues --- 0.02508 0.02575 0.02667 0.03235 0.04405 Eigenvalues --- 0.04666 0.04948 0.05212 0.05463 0.05539 Eigenvalues --- 0.05623 0.06017 0.06763 0.06941 0.07056 Eigenvalues --- 0.07584 0.08447 0.08534 0.09542 0.12622 Eigenvalues --- 0.15169 0.15751 0.15844 0.15979 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16017 Eigenvalues --- 0.16023 0.16076 0.16300 0.17328 0.17464 Eigenvalues --- 0.18883 0.19502 0.21351 0.22020 0.22222 Eigenvalues --- 0.23000 0.23277 0.23339 0.23503 0.23765 Eigenvalues --- 0.24127 0.24576 0.24841 0.24993 0.25004 Eigenvalues --- 0.25194 0.25689 0.25820 0.26174 0.27255 Eigenvalues --- 0.28375 0.29613 0.30051 0.30247 0.31679 Eigenvalues --- 0.32365 0.33157 0.34174 0.34555 0.34683 Eigenvalues --- 0.34720 0.34832 0.34974 0.35186 0.35511 Eigenvalues --- 0.35538 0.35573 0.35598 0.35641 0.35650 Eigenvalues --- 0.35821 0.35959 0.36037 0.36331 0.36464 Eigenvalues --- 0.38506 0.40616 0.41279 0.42652 0.42769 Eigenvalues --- 0.43393 0.43779 0.46106 0.46325 0.46986 Eigenvalues --- 0.47185 0.47295 0.47535 0.47737 0.48067 Eigenvalues --- 0.48584 0.48867 0.50568 0.51486 0.52521 Eigenvalues --- 0.53028 0.53254 0.54026 0.56767 0.60066 Eigenvalues --- 0.65665 0.67198 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.78915782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38971325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45791 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08384 0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27113 -0.00000 0.00000 0.00001 0.00001 1.27114 D6 -0.83631 0.00000 0.00000 0.00001 0.00001 -0.83629 D7 -2.93513 -0.00000 0.00000 0.00001 0.00001 -2.93512 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11826 0.00000 0.00000 0.00001 0.00001 3.11826 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 -0.00001 -0.00001 -3.11615 D13 0.03452 -0.00000 0.00000 -0.00001 -0.00001 0.03452 D14 -1.55921 -0.00000 0.00000 -0.00001 -0.00001 -1.55921 D15 2.58163 -0.00000 0.00000 -0.00001 -0.00001 2.58162 D16 0.54201 0.00000 0.00000 -0.00001 -0.00001 0.54200 D17 1.55272 -0.00000 0.00000 -0.00000 -0.00000 1.55272 D18 -0.58963 -0.00000 0.00000 -0.00000 -0.00000 -0.58963 D19 -2.62925 0.00000 0.00000 -0.00000 -0.00000 -2.62925 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 -0.00000 0.00000 -0.00001 -0.00001 -3.12025 D28 0.01303 -0.00000 0.00000 -0.00000 -0.00000 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92709 0.00000 0.00000 -0.00000 -0.00000 0.92709 D31 3.04218 0.00000 0.00000 -0.00000 -0.00000 3.04217 D32 -1.12242 0.00000 0.00000 -0.00000 -0.00000 -1.12243 D33 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D34 -1.11526 0.00000 0.00000 0.00000 0.00000 -1.11526 D35 1.00333 0.00000 0.00000 -0.00000 -0.00000 1.00333 D36 -1.14005 -0.00000 0.00000 0.00000 0.00000 -1.14005 D37 0.97503 -0.00000 0.00000 0.00000 0.00000 0.97503 D38 3.09362 -0.00000 0.00000 0.00000 0.00000 3.09362 D39 -1.05514 -0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07474 0.00000 0.00000 0.00000 0.00000 1.07474 D41 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D42 3.11858 -0.00000 0.00000 0.00000 0.00000 3.11859 D43 -1.03472 0.00000 0.00000 0.00000 0.00000 -1.03472 D44 1.03071 -0.00000 0.00000 0.00000 0.00000 1.03072 D45 1.00838 0.00000 0.00000 0.00000 0.00000 1.00838 D46 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D47 -1.07949 -0.00000 0.00000 0.00000 0.00000 -1.07949 D48 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D49 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D50 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 D51 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05848 D52 -2.10667 -0.00000 0.00000 -0.00000 -0.00000 -2.10667 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00366 -0.00000 0.00000 0.00000 0.00000 1.00366 D55 3.09771 -0.00000 0.00000 0.00000 0.00000 3.09771 D56 -1.09495 -0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14034 0.00000 0.00000 0.00000 0.00000 -1.14034 D58 0.95371 0.00000 0.00000 0.00000 0.00000 0.95371 D59 3.04424 0.00000 0.00000 0.00000 0.00000 3.04424 D60 3.08028 -0.00000 0.00000 0.00000 0.00000 3.08028 D61 -1.10885 -0.00000 0.00000 0.00000 0.00000 -1.10885 D62 0.98168 -0.00000 0.00000 0.00000 0.00000 0.98168 D63 2.38671 -0.00000 0.00000 -0.00003 -0.00003 2.38668 D64 -0.78623 -0.00000 0.00000 -0.00002 -0.00002 -0.78625 D65 -1.74358 -0.00000 0.00000 -0.00003 -0.00003 -1.74361 D66 1.36666 -0.00000 0.00000 -0.00003 -0.00003 1.36664 D67 0.32599 -0.00000 0.00000 -0.00003 -0.00003 0.32596 D68 -2.84696 -0.00000 0.00000 -0.00002 -0.00002 -2.84698 D69 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D70 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D71 3.10688 0.00000 0.00000 -0.00000 -0.00000 3.10688 D72 -0.02172 0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84397 -0.00000 0.00000 -0.00001 -0.00001 2.84396 D74 -0.29931 -0.00000 0.00000 -0.00001 -0.00001 -0.29932 D75 -0.31126 -0.00000 0.00000 -0.00001 -0.00001 -0.31128 D76 2.82865 -0.00000 0.00000 -0.00002 -0.00002 2.82863 D77 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D78 -0.02951 -0.00000 0.00000 -0.00000 -0.00000 -0.02951 D79 -0.01027 0.00000 0.00000 -0.00000 -0.00000 -0.01027 D80 3.11375 -0.00000 0.00000 -0.00000 -0.00000 3.11375 D81 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D82 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D83 0.00710 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.137373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926500 6.673700 2 9 0 -1.989200 10.819224 2.821668 3 9 0 2.367843 9.375977 -0.054666 4 8 0 1.084469 8.418401 4.470098 5 7 0 1.125802 11.197583 5.089220 6 7 0 2.143323 10.918585 5.935424 7 7 0 2.701968 12.623270 4.566718 8 7 0 -0.492365 7.381502 6.489986 9 7 0 3.769324 4.254595 11.990021 10 6 0 3.060265 11.796777 5.583446 11 6 0 1.480058 12.213202 4.284121 12 6 0 -0.101831 10.427966 5.115945 13 6 0 -0.055071 9.191361 4.179762 14 6 0 -1.351197 8.339287 4.373915 15 6 0 -1.368977 7.117956 3.444008 16 6 0 -1.478372 7.879598 5.803381 17 6 0 -2.193844 7.228717 8.034200 18 6 0 -0.874542 7.012730 7.765502 19 6 0 2.985392 4.722409 11.278554 20 6 0 0.121008 6.429779 8.682259 21 6 0 -0.114441 6.371363 10.060182 22 6 0 0.818243 5.810029 10.914141 23 6 0 2.013880 5.301769 10.397206 24 6 0 2.264369 5.361739 9.023717 25 6 0 1.322433 5.922251 8.177944 26 6 0 0.069891 9.649341 2.730046 27 6 0 1.179071 9.294871 1.966320 28 6 0 1.283562 9.734265 0.658476 29 6 0 0.320790 10.524743 0.057933 30 6 0 -0.791021 10.885615 0.808380 31 6 0 -0.892836 10.445709 2.114708 32 1 0 4.018849 11.848189 6.080604 33 1 0 0.824919 12.618504 3.526671 34 1 0 0.912624 7.973331 5.323023 35 1 0 -2.207688 8.974814 4.140704 36 1 0 -2.744105 7.002950 8.934820 37 1 0 -1.027499 6.782183 10.475313 38 1 0 0.628929 5.770852 11.980395 39 1 0 3.191608 4.967490 8.624538 40 1 0 1.511165 5.963381 7.112489 41 1 0 1.954065 8.677417 2.399063 42 1 0 0.441176 10.847235 -0.969018 43 1 0 -1.579473 11.502570 0.394500 44 1 0 -0.929787 11.081035 4.841452 45 1 0 -0.239969 10.104705 6.146940 46 1 0 -0.486874 6.499180 3.616927 47 1 0 -2.259981 6.514152 3.627468 48 1 0 -1.377256 7.427906 2.397757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917707 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647790 4.234231 4.799739 0.000000 5 N 5.481991 3.871457 5.596470 2.847608 0.000000 6 N 5.977137 5.175239 6.189607 3.085332 1.352499 7 N 7.665618 5.320417 5.658069 4.506280 2.188582 8 N 2.551362 5.245474 7.415604 2.764328 4.375280 9 N 9.342019 12.661502 13.163100 9.005275 10.139741 10 C 7.254588 5.837819 6.174790 4.068998 2.084573 11 C 6.630286 4.014685 5.259571 3.819895 1.343564 12 C 4.117841 2.996490 5.825907 2.421317 1.449174 13 C 4.045176 2.869706 4.882108 1.407236 2.499300 14 C 2.847118 2.994429 5.875229 2.438848 3.849291 15 C 3.697810 3.804125 5.594927 2.960306 5.057074 16 C 1.734564 4.218170 7.165839 2.938725 4.277940 17 C 1.718387 6.332781 9.531499 4.986533 5.953558 18 C 2.540037 6.338245 8.789371 4.083298 5.355078 19 C 8.187406 11.551477 12.266986 7.976775 9.148432 20 C 3.984808 7.620152 9.490111 4.756593 6.054048 21 C 4.699682 8.700246 10.839723 6.072627 7.038542 22 C 6.072289 9.922796 11.637525 6.957023 7.940406 23 C 6.758192 10.190963 11.223462 6.760755 7.982733 24 C 6.291552 9.292061 9.926826 5.609884 7.129774 25 C 4.977347 7.977277 8.988714 4.476105 6.116209 26 C 5.273574 2.369995 3.620764 2.360585 3.012922 27 C 6.427565 3.618454 2.346091 2.654440 3.657274 28 C 7.590280 4.070320 1.346331 4.037276 4.668799 29 C 7.835920 3.614001 2.350056 4.948442 5.139514 30 C 6.923978 2.343794 3.605867 4.797164 4.700757 31 C 5.610612 1.356952 4.059869 3.683418 3.672591 32 H 8.042892 6.912025 6.817566 4.792469 3.126637 33 H 6.810384 3.413752 5.071546 4.312573 2.133332 34 H 4.118729 4.772470 5.744965 0.977292 3.239739 35 H 2.847543 2.278034 6.220735 3.355054 4.117345 36 H 2.453639 7.245996 10.610097 6.049399 6.881844 37 H 4.423392 8.706368 11.363828 6.572688 7.289887 38 H 6.768913 10.780674 12.683196 7.976315 8.785477 39 H 7.115215 9.734313 9.769438 5.797257 7.455205 40 H 4.919298 7.364978 7.984223 3.632000 5.624855 41 H 6.569797 4.507247 2.584567 2.261078 3.778121 42 H 8.867524 4.502978 2.590885 5.991413 6.106856 43 H 7.360209 2.554601 4.506157 5.763608 5.426962 44 H 4.183735 2.295741 6.144393 3.359278 2.073744 45 H 3.538246 3.824628 6.766953 2.722050 2.044133 46 H 4.193698 4.642435 5.468635 2.623057 5.181058 47 H 3.433642 4.388198 6.570001 3.939738 5.961105 48 H 4.592913 3.472062 4.882124 3.366863 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445823 6.432639 0.000000 9 N 9.149360 11.237410 7.628232 0.000000 10 C 1.317533 1.358382 5.739133 9.921264 0.000000 11 C 2.200627 1.319500 5.665829 11.311988 2.087752 12 C 2.439871 3.603095 3.364736 10.017449 3.477220 13 C 3.301301 4.419162 2.967145 9.999890 4.296958 14 C 4.615492 5.900663 2.476429 10.045373 5.733953 15 C 5.743534 6.938411 3.180548 10.374744 6.788722 16 C 4.729646 6.442592 1.300667 8.885577 5.999325 17 C 6.068856 8.068061 2.302819 7.749406 7.380992 18 C 5.264256 7.382533 1.381664 6.857067 6.567434 19 C 8.225005 10.370760 6.488139 1.157405 9.082211 20 C 5.637751 7.871363 2.467400 5.383579 6.859048 21 C 6.541281 8.786162 3.729546 4.825828 7.717192 22 C 7.255398 9.500444 4.874461 3.505107 8.323709 23 C 7.174460 9.384691 5.086543 2.591374 8.151831 24 C 6.358517 8.531480 4.254271 3.505655 7.340207 25 C 5.537699 7.736131 2.876127 4.827037 6.652935 26 C 4.023003 4.375551 4.426779 11.337382 4.657866 27 C 4.395454 4.489936 5.188278 11.514702 4.783516 28 C 5.476129 5.062863 6.534211 12.830032 5.627252 29 C 6.166169 5.513888 7.205032 13.913370 6.297149 30 C 5.907456 5.417150 6.681964 13.776656 6.201925 31 C 4.903034 4.865874 5.356565 12.553383 5.429966 32 H 2.098294 2.150995 6.361598 9.625286 1.081061 33 H 3.229553 2.145934 6.159761 12.257765 3.146797 34 H 3.250258 5.039413 1.919910 8.150987 4.393055 35 H 5.092206 6.131674 3.316640 10.936952 6.147870 36 H 6.943741 8.962590 3.345274 7.701459 8.240341 37 H 6.911912 9.107069 4.065512 5.629615 8.110878 38 H 8.082959 10.306102 5.830617 3.487293 9.118341 39 H 6.614057 8.678514 4.894427 3.488331 7.476941 40 H 5.132168 7.228629 2.532332 5.639996 6.226251 41 H 4.191003 4.563753 4.939642 10.716482 4.592862 42 H 7.111520 6.237776 8.277652 14.915634 7.120115 43 H 6.700902 6.082278 7.437738 14.683286 6.966986 44 H 3.266063 3.955200 4.073763 10.944586 4.121087 45 H 2.527295 4.182733 2.756305 9.189114 3.751290 46 H 5.641321 6.969597 3.005493 9.657230 6.671876 47 H 6.641896 7.926187 3.474302 10.554166 7.748355 48 H 6.090518 6.952428 4.187066 11.338814 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799093 2.544427 1.563224 0.000000 15 C 5.897823 3.918826 2.562555 1.535152 0.000000 16 C 5.462654 2.976846 2.526390 1.506938 2.481674 17 C 7.239181 4.809150 4.825248 3.916773 4.665034 18 C 6.686484 4.391022 4.274985 3.672849 4.350960 19 C 10.358576 8.947741 8.922376 8.919745 9.277892 20 C 7.391794 5.362252 5.284867 4.937149 5.489346 21 C 8.368536 6.395441 6.521906 6.142958 6.775325 22 C 9.240984 7.469334 7.586036 7.340176 7.892876 23 C 9.242439 7.658058 7.620111 7.538587 7.942872 24 C 8.367883 6.821748 6.596189 6.599908 6.886121 25 C 7.400187 5.630793 5.345096 5.240324 5.575262 26 C 3.313171 2.515603 1.525463 2.537329 2.997998 27 C 3.738911 3.583958 2.536365 3.621037 3.662658 28 C 4.396481 4.719064 3.806066 4.763655 4.651905 29 C 4.696324 5.076560 4.348408 5.118541 5.091857 30 C 4.359020 4.386290 3.844260 4.417083 4.634201 31 C 3.668925 3.103776 2.557281 3.122679 3.614925 32 H 3.131461 4.464035 5.221950 6.637965 7.639071 33 H 1.080374 2.860615 3.598086 4.874937 5.922503 34 H 4.402023 2.664064 1.930564 2.481858 3.077023 35 H 4.909908 2.738134 2.163834 1.091722 2.153309 36 H 8.162064 5.770282 5.884779 4.952560 5.661557 37 H 8.608987 6.547627 6.810559 6.305268 7.047595 38 H 10.072782 8.327269 8.545035 8.268997 8.869962 39 H 8.617944 7.278307 6.938158 7.076290 7.229200 40 H 6.860095 5.149802 4.633987 4.619289 4.804790 41 H 4.034837 3.830481 2.733433 3.865117 3.816600 42 H 5.526356 6.123513 5.431216 6.168414 6.054665 43 H 4.999488 5.062632 4.689744 5.088635 5.344964 44 H 2.720252 1.089659 2.184910 2.813070 4.225131 45 H 3.297627 1.089279 2.176735 2.737727 4.183440 46 H 6.079804 4.222638 2.784075 2.169349 1.091280 47 H 6.848231 4.710745 3.511995 2.171218 1.091845 48 H 5.884019 4.244481 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605444 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027140 2.500932 3.716509 1.399115 22 C 5.973058 4.402205 3.771729 2.451988 2.418992 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542409 4.933601 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717369 1.398334 26 C 3.869690 6.254436 5.761900 10.288430 6.767350 27 C 4.877298 7.243253 6.561707 10.530332 7.377810 28 C 6.126836 8.530618 7.910372 11.865959 8.755127 29 C 6.576013 8.989328 8.553927 12.910055 9.549222 30 C 5.870147 8.219081 7.962899 12.722851 9.093087 31 C 4.531455 6.861636 6.611894 11.479237 7.764553 32 H 6.785721 7.984586 7.082783 8.880510 7.163863 33 H 5.739843 7.647258 7.230530 11.274203 8.085536 34 H 2.440572 4.189878 3.175282 7.094590 3.780697 35 H 2.120352 4.267125 4.331998 9.797955 5.703135 36 H 3.489485 1.079294 2.205146 6.597051 2.932778 37 H 4.820223 2.742040 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870668 4.631903 2.673274 3.401500 40 H 3.784571 4.022153 2.686849 4.590148 2.148078 41 H 4.899747 7.145534 6.290538 9.775023 6.920298 42 H 7.639170 10.054598 9.629453 13.928012 10.619019 43 H 6.510925 8.775437 8.659519 13.611436 9.864674 44 H 3.387544 5.160605 5.010412 9.858856 6.122920 45 H 2.569587 3.956096 3.547216 8.105895 4.479200 46 H 2.769332 4.791479 4.198177 8.597329 5.102149 47 H 2.685136 4.464781 4.392192 9.447931 5.588125 48 H 3.436935 5.698770 5.407197 10.257726 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031813 9.070819 9.025842 7.925248 6.718605 27 C 8.702337 9.609257 9.365981 8.151948 7.069610 28 C 10.082441 10.990670 10.724889 9.489902 8.430621 29 C 10.839049 11.846233 11.706689 10.527079 9.387268 30 C 10.316592 11.422684 11.445190 10.360520 9.133024 31 C 8.963077 10.091944 10.173931 9.140519 7.882380 32 H 7.932008 8.370563 8.093736 7.335812 6.840046 33 H 9.088231 10.046397 10.107052 9.216842 8.168333 34 H 5.105080 5.995780 5.839292 4.726813 3.539130 35 H 6.797048 8.065455 8.393849 7.543038 6.170834 36 H 2.929245 4.246304 5.260324 5.271271 4.275219 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082823 41 H 8.263737 9.056410 8.681524 7.414584 6.433146 42 H 11.915762 12.912207 12.744278 11.544239 10.425880 43 H 11.040879 12.199054 12.305131 11.267134 10.007148 44 H 7.076790 8.229014 8.539994 7.772022 6.543526 45 H 5.409905 6.503097 6.797999 6.086320 4.904997 46 H 6.455275 7.444970 7.325281 6.172235 4.940578 47 H 6.782591 7.941464 8.097229 7.135637 5.821586 48 H 7.837330 8.942400 8.944911 7.837973 6.554836 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626317 5.613476 6.430393 7.190252 7.201232 33 H 3.165535 3.688721 4.093377 4.082906 3.606004 34 H 3.200428 3.617308 4.999649 5.880574 5.636116 35 H 2.762663 4.037390 4.989139 5.046236 4.094202 36 H 7.308980 8.318907 9.601045 10.029743 9.215675 37 H 8.331507 9.142511 10.508381 11.151073 10.504459 38 H 10.046102 10.630290 12.013453 12.838985 12.368952 39 H 8.149225 8.191971 9.477390 10.607137 10.581958 40 H 5.905029 6.139394 7.478346 8.484678 8.322874 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739916 3.987988 4.920365 4.975486 4.040187 45 H 3.461002 4.488551 5.708030 6.129183 5.423439 46 H 3.319647 3.649077 4.727859 5.433592 5.217399 47 H 4.007878 4.724287 5.633892 5.957080 5.405071 48 H 2.671970 3.194762 3.927384 4.236572 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466833 0.000000 33 H 3.108916 4.161389 0.000000 34 H 4.434594 5.023653 4.981186 0.000000 35 H 2.827901 7.126658 4.780190 3.483847 0.000000 36 H 7.860898 8.795479 8.574408 5.230524 5.211482 37 H 9.129034 8.393063 9.261626 5.632850 6.806448 38 H 11.022787 9.123219 10.880911 7.017977 8.931546 39 H 9.437766 7.382407 9.493549 5.012867 8.081819 40 H 7.130799 6.479524 7.590764 2.756870 5.632947 41 H 3.363415 5.279288 4.251899 3.182747 4.521277 42 H 3.383811 7.968615 4.847254 6.933352 6.052412 43 H 2.132497 7.987017 4.103280 6.554115 4.562702 44 H 2.800024 5.158781 2.677957 3.644752 2.561298 45 H 4.098952 4.602354 3.784043 2.559310 3.028787 46 H 4.242235 7.415062 6.259000 2.653767 3.060115 47 H 4.428845 8.596135 6.840314 3.881950 2.514161 48 H 3.069514 7.887979 5.750333 3.754759 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708604 2.455976 0.000000 39 H 6.282680 4.951702 4.298197 0.000000 40 H 4.744356 4.292300 4.950952 2.470219 0.000000 41 H 8.221482 8.815183 10.099804 7.351979 5.456971 42 H 11.091012 12.233329 13.910148 11.583288 9.503034 43 H 9.723169 11.144932 13.113451 11.541403 9.239374 44 H 6.056253 7.087317 9.032838 8.286921 6.107883 45 H 4.864552 5.513091 7.318912 6.656214 4.598839 46 H 5.799040 6.885479 8.468948 6.399489 4.061796 47 H 5.351756 6.963033 8.869593 7.555309 5.164325 48 H 6.691940 8.110868 9.929630 8.105612 5.719833 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974593 4.513886 0.000000 45 H 4.571380 7.186944 6.069503 1.770132 0.000000 46 H 3.490858 6.387311 6.050762 4.763300 4.411546 47 H 4.893555 6.870192 5.983267 4.909134 4.829106 48 H 3.557946 5.131635 4.544978 4.417831 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724513 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512953503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000013 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1111 585. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 0.000000754 0.000000336 2 9 0.000000485 0.000001147 0.000000600 3 9 -0.000000118 0.000000315 -0.000000248 4 8 0.000000063 -0.000000271 -0.000000098 5 7 0.000000685 0.000000085 0.000000255 6 7 0.000000696 -0.000000349 0.000000555 7 7 0.000001219 -0.000000270 0.000000589 8 7 -0.000000523 0.000000429 -0.000000246 9 7 -0.000000549 -0.000002036 -0.000001217 10 6 0.000001016 -0.000001130 -0.000000048 11 6 0.000000578 -0.000000494 0.000000665 12 6 0.000000600 -0.000000087 0.000000262 13 6 -0.000000369 0.000000567 0.000000094 14 6 -0.000000108 0.000000806 0.000000159 15 6 -0.000000737 0.000000867 -0.000000008 16 6 0.000000687 0.000000055 0.000000222 17 6 -0.000000109 0.000000166 -0.000000090 18 6 -0.000000117 -0.000000091 -0.000000009 19 6 -0.000000272 -0.000001889 -0.000000792 20 6 -0.000000261 -0.000000487 -0.000000402 21 6 -0.000000125 -0.000000704 -0.000000357 22 6 -0.000000222 -0.000001088 -0.000000557 23 6 -0.000000377 -0.000001312 -0.000000750 24 6 -0.000000518 -0.000001100 -0.000000861 25 6 -0.000000401 -0.000000741 -0.000000571 26 6 0.000000040 0.000000550 0.000000254 27 6 -0.000000024 0.000000334 -0.000000014 28 6 -0.000000612 0.000000684 0.000000456 29 6 0.000000086 0.000000962 0.000000204 30 6 0.000000220 0.000001118 0.000000533 31 6 0.000000023 0.000000953 0.000000572 32 1 0.000001023 -0.000001115 0.000000173 33 1 0.000000948 0.000000299 0.000000661 34 1 -0.000000162 -0.000000154 -0.000000136 35 1 -0.000000028 0.000000989 0.000000398 36 1 -0.000000053 0.000000240 0.000000086 37 1 0.000000055 -0.000000546 -0.000000127 38 1 -0.000000086 -0.000001246 -0.000000490 39 1 -0.000000610 -0.000001332 -0.000000957 40 1 -0.000000492 -0.000000608 -0.000000563 41 1 -0.000000319 0.000000097 -0.000000199 42 1 -0.000000089 0.000001105 0.000000426 43 1 0.000000255 0.000001441 0.000000744 44 1 0.000000625 0.000000486 0.000000505 45 1 0.000000470 0.000000062 0.000000351 46 1 -0.000000733 0.000000538 -0.000000255 47 1 -0.000000754 0.000001026 -0.000000076 48 1 -0.000000646 0.000000973 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 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= 3.59D-11 DEPred=-2.14D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00243 0.00266 0.00304 0.00424 0.00692 Eigenvalues --- 0.00854 0.01027 0.01478 0.01585 0.01650 Eigenvalues --- 0.01824 0.01919 0.02071 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02263 0.02265 0.02273 Eigenvalues --- 0.02294 0.02298 0.02309 0.02366 0.02496 Eigenvalues --- 0.02507 0.02576 0.02678 0.03238 0.04401 Eigenvalues --- 0.04688 0.05035 0.05216 0.05468 0.05549 Eigenvalues --- 0.05621 0.06014 0.06765 0.07017 0.07340 Eigenvalues --- 0.07444 0.08466 0.08538 0.09535 0.12634 Eigenvalues --- 0.15245 0.15812 0.15845 0.15982 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16017 Eigenvalues --- 0.16023 0.16073 0.16300 0.17374 0.17571 Eigenvalues --- 0.18932 0.19518 0.21346 0.22021 0.22267 Eigenvalues --- 0.22923 0.23124 0.23352 0.23453 0.23747 Eigenvalues --- 0.24138 0.24552 0.24844 0.24993 0.25004 Eigenvalues --- 0.25201 0.25684 0.25827 0.26180 0.27419 Eigenvalues --- 0.28396 0.29608 0.30155 0.30302 0.31898 Eigenvalues --- 0.32390 0.33156 0.34166 0.34561 0.34695 Eigenvalues --- 0.34734 0.34838 0.34993 0.35181 0.35511 Eigenvalues --- 0.35539 0.35573 0.35598 0.35638 0.35657 Eigenvalues --- 0.35820 0.35962 0.36041 0.36326 0.36452 Eigenvalues --- 0.38563 0.40636 0.41167 0.42634 0.42770 Eigenvalues --- 0.43421 0.43875 0.46107 0.46418 0.46984 Eigenvalues --- 0.47191 0.47299 0.47530 0.47735 0.48072 Eigenvalues --- 0.48594 0.48933 0.50571 0.51551 0.52540 Eigenvalues --- 0.53029 0.53208 0.54026 0.56870 0.60094 Eigenvalues --- 0.66139 0.67200 1.30466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.77974020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40712 0.59288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45791 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 0.00000 2.11323 A5 2.25991 -0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96043 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 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0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.076834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978065 7.926478 6.673692 2 9 0 -1.989195 10.819234 2.821674 3 9 0 2.367835 9.375973 -0.054671 4 8 0 1.084465 8.418393 4.470093 5 7 0 1.125809 11.197575 5.089221 6 7 0 2.143333 10.918569 5.935422 7 7 0 2.701982 12.623253 4.566717 8 7 0 -0.492365 7.381507 6.489987 9 7 0 3.769332 4.254624 11.990030 10 6 0 3.060279 11.796755 5.583440 11 6 0 1.480068 12.213194 4.284124 12 6 0 -0.101826 10.427962 5.115947 13 6 0 -0.055072 9.191359 4.179761 14 6 0 -1.351201 8.339289 4.373915 15 6 0 -1.368990 7.117962 3.444004 16 6 0 -1.478374 7.879595 5.803380 17 6 0 -2.193851 7.228696 8.034192 18 6 0 -0.874545 7.012725 7.765500 19 6 0 2.985397 4.722432 11.278562 20 6 0 0.121007 6.429781 8.682259 21 6 0 -0.114452 6.371348 10.060180 22 6 0 0.818234 5.810021 10.914141 23 6 0 2.013883 5.301784 10.397211 24 6 0 2.264382 5.361771 9.023725 25 6 0 1.322444 5.922276 8.177949 26 6 0 0.069889 9.649341 2.730046 27 6 0 1.179066 9.294867 1.966317 28 6 0 1.283557 9.734264 0.658474 29 6 0 0.320788 10.524748 0.057934 30 6 0 -0.791020 10.885624 0.808385 31 6 0 -0.892834 10.445715 2.114712 32 1 0 4.018866 11.848160 6.080594 33 1 0 0.824928 12.618503 3.526678 34 1 0 0.912622 7.973327 5.323021 35 1 0 -2.207690 8.974822 4.140710 36 1 0 -2.744114 7.002919 8.934809 37 1 0 -1.027520 6.782150 10.475307 38 1 0 0.628912 5.770831 11.980394 39 1 0 3.191630 4.967540 8.624549 40 1 0 1.511184 5.963417 7.112496 41 1 0 1.954058 8.677408 2.399057 42 1 0 0.441174 10.847242 -0.969016 43 1 0 -1.579470 11.502583 0.394507 44 1 0 -0.929779 11.081035 4.841455 45 1 0 -0.239965 10.104700 6.146941 46 1 0 -0.486889 6.499182 3.616918 47 1 0 -2.259996 6.514161 3.627466 48 1 0 -1.377272 7.427915 2.397755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917717 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647794 4.234231 4.799738 0.000000 5 N 5.482008 3.871455 5.596472 2.847610 0.000000 6 N 5.977154 5.175237 6.189606 3.085331 1.352499 7 N 7.665636 5.320413 5.658066 4.506278 2.188582 8 N 2.551362 5.245473 7.415605 2.764326 4.375272 9 N 9.342020 12.661497 13.163102 9.005273 10.139721 10 C 7.254606 5.837816 6.174785 4.068994 2.084573 11 C 6.630303 4.014682 5.259573 3.819895 1.343564 12 C 4.117857 2.996488 5.825908 2.421318 1.449174 13 C 4.045183 2.869706 4.882108 1.407236 2.499300 14 C 2.847117 2.994430 5.875229 2.438848 3.849291 15 C 3.697798 3.804124 5.594927 2.960307 5.057074 16 C 1.734565 4.218173 7.165838 2.938725 4.277941 17 C 1.718387 6.332787 9.531500 4.986536 5.953570 18 C 2.540037 6.338247 8.789371 4.083299 5.355077 19 C 8.187406 11.551472 12.266988 7.976774 9.148414 20 C 3.984808 7.620152 9.490112 4.756593 6.054041 21 C 4.699682 8.700248 10.839730 6.072633 7.038547 22 C 6.072288 9.922797 11.637531 6.957028 7.940405 23 C 6.758192 10.190959 11.223464 6.760754 7.982717 24 C 6.291553 9.292054 9.926822 5.609876 7.129746 25 C 4.977348 7.977270 8.988710 4.476096 6.116182 26 C 5.273579 2.369995 3.620765 2.360585 3.012923 27 C 6.427567 3.618454 2.346091 2.654439 3.657276 28 C 7.590281 4.070320 1.346332 4.037276 4.668799 29 C 7.835924 3.614001 2.350057 4.948442 5.139514 30 C 6.923984 2.343793 3.605867 4.797164 4.700756 31 C 5.610619 1.356952 4.059869 3.683418 3.672591 32 H 8.042910 6.912022 6.817558 4.792465 3.126637 33 H 6.810400 3.413750 5.071551 4.312576 2.133332 34 H 4.118733 4.772470 5.744966 0.977292 3.239735 35 H 2.847543 2.278037 6.220737 3.355054 4.117344 36 H 2.453639 7.246004 10.610097 6.049403 6.881859 37 H 4.423391 8.706375 11.363838 6.572699 7.289906 38 H 6.768912 10.780677 12.683205 7.976323 8.785483 39 H 7.115216 9.734302 9.769431 5.797244 7.455165 40 H 4.919300 7.364968 7.984214 3.631981 5.624816 41 H 6.569798 4.507247 2.584567 2.261077 3.778124 42 H 8.867527 4.502978 2.590885 5.991413 6.106857 43 H 7.360215 2.554600 4.506157 5.763608 5.426961 44 H 4.183754 2.295738 6.144392 3.359279 2.073744 45 H 3.538264 3.824626 6.766953 2.722052 2.044134 46 H 4.193686 4.642434 5.468633 2.623058 5.181059 47 H 3.433622 4.388199 6.570002 3.939739 5.961105 48 H 4.592902 3.472061 4.882126 3.366865 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445813 6.432629 0.000000 9 N 9.149334 11.237383 7.628233 0.000000 10 C 1.317533 1.358382 5.739122 9.921235 0.000000 11 C 2.200627 1.319500 5.665820 11.311965 2.087752 12 C 2.439871 3.603095 3.364728 10.017435 3.477220 13 C 3.301300 4.419161 2.967142 9.999886 4.296955 14 C 4.615490 5.900662 2.476430 10.045375 5.733950 15 C 5.743534 6.938409 3.180557 10.374759 6.788720 16 C 4.729646 6.442592 1.300667 8.885577 5.999324 17 C 6.068868 8.068074 2.302819 7.749407 7.381005 18 C 5.264256 7.382533 1.381664 6.857067 6.567433 19 C 8.224982 10.370736 6.488140 1.157405 9.082184 20 C 5.637742 7.871354 2.467400 5.383580 6.859039 21 C 6.541287 8.786168 3.729547 4.825828 7.717199 22 C 7.255398 9.500444 4.874462 3.505107 8.323709 23 C 7.174440 9.384671 5.086544 2.591374 8.151809 24 C 6.358480 8.531444 4.254271 3.505655 7.340166 25 C 5.537665 7.736099 2.876127 4.827037 6.652899 26 C 4.023001 4.375548 4.426777 11.337379 4.657862 27 C 4.395453 4.489934 5.188277 11.514702 4.783512 28 C 5.476127 5.062860 6.534211 12.830032 5.627247 29 C 6.166167 5.513885 7.205032 13.913369 6.297144 30 C 5.907454 5.417146 6.681964 13.776653 6.201920 31 C 4.903032 4.865871 5.356564 12.553379 5.429962 32 H 2.098294 2.150995 6.361587 9.625253 1.081061 33 H 3.229553 2.145934 6.159755 12.257745 3.146797 34 H 3.250251 5.039406 1.919909 8.150985 4.393046 35 H 5.092204 6.131672 3.316638 10.936950 6.147868 36 H 6.943758 8.962608 3.345273 7.701459 8.240359 37 H 6.911934 9.107091 4.065513 5.629615 8.110902 38 H 8.082967 10.306110 5.830618 3.487293 9.118351 39 H 6.614006 8.678462 4.894427 3.488331 7.476883 40 H 5.132118 7.228582 2.532332 5.639996 6.226198 41 H 4.191002 4.563752 4.939641 10.716483 4.592858 42 H 7.111518 6.237772 8.277653 14.915634 7.120110 43 H 6.700900 6.082274 7.437738 14.683282 6.966981 44 H 3.266064 3.955200 4.073757 10.944573 4.121088 45 H 2.527297 4.182734 2.756296 9.189099 3.751292 46 H 5.641321 6.969596 3.005504 9.657249 6.671873 47 H 6.641895 7.926186 3.474311 10.554183 7.748353 48 H 6.090518 6.952428 4.187073 11.338830 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799092 2.544426 1.563224 0.000000 15 C 5.897823 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976848 2.526391 1.506938 2.481674 17 C 7.239193 4.809161 4.825252 3.916772 4.665028 18 C 6.686483 4.391022 4.274986 3.672850 4.350963 19 C 10.358556 8.947729 8.922373 8.919747 9.277906 20 C 7.391786 5.362247 5.284866 4.937150 5.489353 21 C 8.368541 6.395445 6.521910 6.142960 6.775329 22 C 9.240983 7.469334 7.586039 7.340178 7.892883 23 C 9.242423 7.658047 7.620108 7.538589 7.942885 24 C 8.367853 6.821728 6.596181 6.599909 6.886138 25 C 7.400160 5.630774 5.345088 5.240325 5.575277 26 C 3.313171 2.515603 1.525463 2.537329 2.997998 27 C 3.738912 3.583958 2.536365 3.621037 3.662658 28 C 4.396482 4.719064 3.806066 4.763655 4.651905 29 C 4.696324 5.076560 4.348408 5.118542 5.091857 30 C 4.359019 4.386289 3.844260 4.417084 4.634201 31 C 3.668923 3.103775 2.557281 3.122680 3.614925 32 H 3.131461 4.464035 5.221947 6.637962 7.639068 33 H 1.080374 2.860615 3.598087 4.874937 5.922504 34 H 4.402019 2.664061 1.930564 2.481860 3.077029 35 H 4.909906 2.738131 2.163833 1.091722 2.153310 36 H 8.162080 5.770296 5.884785 4.952559 5.661549 37 H 8.609006 6.547641 6.810569 6.305271 7.047595 38 H 10.072788 8.327273 8.545040 8.268999 8.869967 39 H 8.617902 7.278280 6.938145 7.076292 7.229220 40 H 6.860055 5.149774 4.633972 4.619290 4.804811 41 H 4.034839 3.830482 2.733433 3.865117 3.816600 42 H 5.526356 6.123513 5.431216 6.168415 6.054665 43 H 4.999486 5.062631 4.689744 5.088637 5.344964 44 H 2.720251 1.089659 2.184909 2.813069 4.225129 45 H 3.297627 1.089279 2.176735 2.737726 4.183440 46 H 6.079804 4.222638 2.784075 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171218 1.091845 48 H 5.884019 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771729 2.451988 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161041 3.753895 2.487157 3.717370 1.398334 26 C 3.869690 6.254439 5.761901 10.288428 6.767350 27 C 4.877298 7.243255 6.561708 10.530332 7.377810 28 C 6.126836 8.530619 7.910373 11.865960 8.755128 29 C 6.576014 8.989331 8.553929 12.910054 9.549222 30 C 5.870149 8.219085 7.962900 12.722848 9.093087 31 C 4.531457 6.861640 6.611896 11.479233 7.764553 32 H 6.785720 7.984600 7.082783 8.880480 7.163853 33 H 5.739844 7.647269 7.230530 11.274186 8.085530 34 H 2.440573 4.189881 3.175284 7.094588 3.780697 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820224 2.742038 2.723898 4.581611 2.158310 38 H 6.858793 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022156 2.686850 4.590148 2.148079 41 H 4.899746 7.145535 6.290539 9.775025 6.920299 42 H 7.639171 10.054600 9.629455 13.928012 10.619020 43 H 6.510927 8.775441 8.659520 13.611433 9.864673 44 H 3.387547 5.160617 5.010413 9.858843 6.122916 45 H 2.569588 3.956108 3.547216 8.105881 4.479193 46 H 2.769332 4.791474 4.198182 8.597348 5.102160 47 H 2.685134 4.464770 4.392194 9.447947 5.588133 48 H 3.436935 5.698765 5.407200 10.257741 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031817 9.070822 9.025840 7.925242 6.718598 27 C 8.702343 9.609261 9.365981 8.151942 7.069604 28 C 10.082446 10.990674 10.724890 9.489897 8.430616 29 C 10.839054 11.846237 11.706689 10.527074 9.387263 30 C 10.316596 11.422686 11.445189 10.360514 9.133019 31 C 8.963081 10.091946 10.173929 9.140513 7.882373 32 H 7.932017 8.370564 8.093712 7.335767 6.840007 33 H 9.088235 10.046396 10.107038 9.216817 8.168311 34 H 5.105085 5.995784 5.839291 4.726806 3.539122 35 H 6.797047 8.065454 8.393848 7.543036 6.170833 36 H 2.929243 4.246302 5.260325 5.271272 4.275221 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263744 9.056416 8.681526 7.414579 6.433140 42 H 11.915767 12.912211 12.744278 11.544235 10.425876 43 H 11.040883 12.199055 12.305128 11.267128 10.007143 44 H 7.076793 8.229013 8.539984 7.772003 6.543508 45 H 5.409909 6.503096 6.797987 6.086298 4.904976 46 H 6.455283 7.444981 7.325298 6.172257 4.940598 47 H 6.782592 7.941470 8.097243 7.135658 5.821606 48 H 7.837334 8.942408 8.944924 7.837989 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626312 5.613470 6.430386 7.190245 7.201227 33 H 3.165537 3.688725 4.093381 4.082910 3.606005 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762665 4.037391 4.989141 5.046239 4.094205 36 H 7.308984 8.318909 9.601047 10.029746 9.215679 37 H 8.331516 9.142521 10.508391 11.151082 10.504467 38 H 10.046108 10.630298 12.013460 12.838992 12.368957 39 H 8.149214 8.191961 9.477381 10.607129 10.581949 40 H 5.905017 6.139382 7.478335 8.484669 8.322865 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987987 4.920363 4.975484 4.040185 45 H 3.461002 4.488551 5.708031 6.129183 5.423439 46 H 3.319646 3.649075 4.727857 5.433589 5.217397 47 H 4.007878 4.724288 5.633893 5.957081 5.405072 48 H 2.671971 3.194764 3.927385 4.236573 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466829 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023644 4.981184 0.000000 35 H 2.827904 7.126655 4.780190 3.483848 0.000000 36 H 7.860904 8.795498 8.574422 5.230528 5.211481 37 H 9.129042 8.393091 9.261643 5.632860 6.806448 38 H 11.022791 9.123231 10.880916 7.017983 8.931545 39 H 9.437756 7.382341 9.493513 5.012855 8.081817 40 H 7.130788 6.479466 7.590731 2.756852 5.632946 41 H 3.363415 5.279281 4.251904 3.182748 4.521278 42 H 3.383811 7.968608 4.847257 6.933352 6.052415 43 H 2.132497 7.987012 4.103279 6.554115 4.562705 44 H 2.800022 5.158782 2.677955 3.644750 2.561295 45 H 4.098951 4.602357 3.784042 2.559307 3.028784 46 H 4.242233 7.415058 6.259001 2.653775 3.060115 47 H 4.428846 8.596132 6.840315 3.881956 2.514161 48 H 3.069514 7.887977 5.750336 3.754767 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708601 2.455976 0.000000 39 H 6.282682 4.951701 4.298197 0.000000 40 H 4.744359 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815193 10.099813 7.351970 5.456958 42 H 11.091015 12.233338 13.910154 11.583281 9.503025 43 H 9.723175 11.144939 13.113455 11.541394 9.239365 44 H 6.056269 7.087331 9.032842 8.286896 6.107859 45 H 4.864568 5.513106 7.318916 6.656185 4.598808 46 H 5.799032 6.885481 8.468957 6.399515 4.061822 47 H 5.351742 6.963027 8.869595 7.555336 5.164353 48 H 6.691932 8.110869 9.929636 8.105632 5.719852 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974591 4.513883 0.000000 45 H 4.571382 7.186943 6.069501 1.770132 0.000000 46 H 3.490857 6.387309 6.050760 4.763299 4.411547 47 H 4.893555 6.870193 5.983269 4.909133 4.829105 48 H 3.557948 5.131636 4.544977 4.417828 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724514 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514338186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000009 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3516 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2251 199. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000048 0.000000738 0.000000293 2 9 0.000000354 0.000001127 0.000000660 3 9 -0.000000301 0.000000385 -0.000000110 4 8 -0.000000089 -0.000000099 -0.000000105 5 7 0.000000654 -0.000000112 0.000000382 6 7 0.000000832 -0.000000628 0.000000332 7 7 0.000001060 -0.000000512 0.000000483 8 7 -0.000000242 0.000000107 -0.000000217 9 7 -0.000000529 -0.000002083 -0.000001180 10 6 0.000000889 -0.000000746 0.000000221 11 6 0.000000882 -0.000000128 0.000000460 12 6 0.000000469 0.000000151 0.000000354 13 6 -0.000000015 0.000000310 0.000000181 14 6 -0.000000154 0.000000729 0.000000155 15 6 -0.000000675 0.000000811 -0.000000069 16 6 -0.000000044 0.000000382 0.000000030 17 6 -0.000000031 0.000000249 -0.000000003 18 6 -0.000000263 -0.000000118 0.000000124 19 6 -0.000000231 -0.000001881 -0.000000786 20 6 -0.000000230 -0.000000489 -0.000000406 21 6 -0.000000100 -0.000000662 -0.000000330 22 6 -0.000000284 -0.000001023 -0.000000481 23 6 -0.000000419 -0.000001305 -0.000000789 24 6 -0.000000489 -0.000001173 -0.000000926 25 6 -0.000000441 -0.000000757 -0.000000570 26 6 0.000000023 0.000000581 0.000000215 27 6 -0.000000157 0.000000378 0.000000067 28 6 -0.000000269 0.000000611 0.000000146 29 6 -0.000000022 0.000000958 0.000000329 30 6 0.000000137 0.000001127 0.000000562 31 6 0.000000194 0.000000915 0.000000432 32 1 0.000000983 -0.000001139 0.000000194 33 1 0.000000949 0.000000204 0.000000676 34 1 -0.000000162 -0.000000115 -0.000000178 35 1 -0.000000003 0.000000944 0.000000383 36 1 -0.000000035 0.000000261 0.000000071 37 1 0.000000089 -0.000000487 -0.000000147 38 1 -0.000000043 -0.000001211 -0.000000499 39 1 -0.000000632 -0.000001391 -0.000000948 40 1 -0.000000523 -0.000000651 -0.000000572 41 1 -0.000000294 0.000000096 -0.000000154 42 1 -0.000000060 0.000001101 0.000000398 43 1 0.000000268 0.000001419 0.000000737 44 1 0.000000651 0.000000456 0.000000582 45 1 0.000000488 0.000000056 0.000000342 46 1 -0.000000750 0.000000556 -0.000000258 47 1 -0.000000744 0.000001056 -0.000000072 48 1 -0.000000644 0.000001003 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000047 Search for a local minimum. Step number 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= 9.09D-12 DEPred=-3.08D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00256 0.00296 0.00359 0.00425 0.00655 Eigenvalues --- 0.00855 0.01023 0.01458 0.01606 0.01644 Eigenvalues --- 0.01824 0.01918 0.02077 0.02124 0.02128 Eigenvalues --- 0.02177 0.02190 0.02218 0.02223 0.02232 Eigenvalues --- 0.02239 0.02241 0.02263 0.02264 0.02272 Eigenvalues --- 0.02291 0.02298 0.02312 0.02359 0.02501 Eigenvalues --- 0.02508 0.02577 0.02672 0.03231 0.04411 Eigenvalues --- 0.04672 0.04995 0.05211 0.05461 0.05542 Eigenvalues --- 0.05622 0.06016 0.06759 0.06941 0.07092 Eigenvalues --- 0.07634 0.08436 0.08534 0.09543 0.12637 Eigenvalues --- 0.15135 0.15779 0.15845 0.15981 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16072 0.16284 0.17314 0.17479 Eigenvalues --- 0.18879 0.19505 0.21360 0.22020 0.22246 Eigenvalues --- 0.23016 0.23298 0.23346 0.23501 0.23757 Eigenvalues --- 0.24138 0.24581 0.24854 0.24994 0.25003 Eigenvalues --- 0.25197 0.25698 0.25815 0.26159 0.27324 Eigenvalues --- 0.28500 0.29624 0.30067 0.30289 0.31739 Eigenvalues --- 0.32417 0.33121 0.34147 0.34548 0.34678 Eigenvalues --- 0.34720 0.34823 0.34990 0.35182 0.35507 Eigenvalues --- 0.35537 0.35573 0.35597 0.35634 0.35655 Eigenvalues --- 0.35814 0.35956 0.36037 0.36321 0.36434 Eigenvalues --- 0.38618 0.40622 0.41245 0.42636 0.42771 Eigenvalues --- 0.43416 0.43843 0.46101 0.46340 0.46976 Eigenvalues --- 0.47188 0.47293 0.47519 0.47681 0.48081 Eigenvalues --- 0.48579 0.48798 0.50442 0.51421 0.52552 Eigenvalues --- 0.53013 0.53233 0.54027 0.56888 0.60108 Eigenvalues --- 0.65894 0.67200 1.30424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.35191508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55608232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -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 0.000017 0.000004 NO Predicted change in Energy=-7.640954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.926495 6.673698 2 9 0 -1.989201 10.819224 2.821667 3 9 0 2.367843 9.375979 -0.054666 4 8 0 1.084467 8.418402 4.470098 5 7 0 1.125801 11.197582 5.089222 6 7 0 2.143318 10.918585 5.935433 7 7 0 2.701974 12.623261 4.566721 8 7 0 -0.492364 7.381504 6.489986 9 7 0 3.769328 4.254601 11.990020 10 6 0 3.060264 11.796772 5.583454 11 6 0 1.480064 12.213196 4.284120 12 6 0 -0.101833 10.427967 5.115944 13 6 0 -0.055073 9.191362 4.179762 14 6 0 -1.351199 8.339287 4.373914 15 6 0 -1.368979 7.117957 3.444007 16 6 0 -1.478372 7.879597 5.803380 17 6 0 -2.193845 7.228712 8.034198 18 6 0 -0.874542 7.012729 7.765501 19 6 0 2.985395 4.722414 11.278554 20 6 0 0.121009 6.429780 8.682258 21 6 0 -0.114439 6.371367 10.060182 22 6 0 0.818246 5.810034 10.914141 23 6 0 2.013882 5.301772 10.397205 24 6 0 2.264370 5.361739 9.023716 25 6 0 1.322432 5.922250 8.177943 26 6 0 0.069890 9.649342 2.730046 27 6 0 1.179070 9.294871 1.966320 28 6 0 1.283561 9.734266 0.658476 29 6 0 0.320791 10.524744 0.057933 30 6 0 -0.791021 10.885617 0.808380 31 6 0 -0.892836 10.445710 2.114708 32 1 0 4.018846 11.848183 6.080617 33 1 0 0.824930 12.618496 3.526665 34 1 0 0.912623 7.973332 5.323023 35 1 0 -2.207689 8.974815 4.140705 36 1 0 -2.744106 7.002942 8.934818 37 1 0 -1.027496 6.782189 10.475313 38 1 0 0.628933 5.770860 11.980396 39 1 0 3.191608 4.967489 8.624536 40 1 0 1.511163 5.963377 7.112487 41 1 0 1.954064 8.677417 2.399063 42 1 0 0.441176 10.847237 -0.969018 43 1 0 -1.579473 11.502571 0.394499 44 1 0 -0.929787 11.081037 4.841449 45 1 0 -0.239974 10.104707 6.146939 46 1 0 -0.486876 6.499181 3.616925 47 1 0 -2.259983 6.514152 3.627467 48 1 0 -1.377259 7.427907 2.397756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917710 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647790 4.234231 4.799739 0.000000 5 N 5.481992 3.871459 5.596471 2.847607 0.000000 6 N 5.977135 5.175241 6.189615 3.085334 1.352499 7 N 7.665621 5.320421 5.658065 4.506273 2.188582 8 N 2.551362 5.245474 7.415604 2.764327 4.375277 9 N 9.342020 12.661502 13.163098 9.005274 10.139736 10 C 7.254587 5.837822 6.174794 4.068995 2.084573 11 C 6.630290 4.014688 5.259565 3.819888 1.343564 12 C 4.117844 2.996489 5.825907 2.421318 1.449174 13 C 4.045177 2.869706 4.882108 1.407236 2.499300 14 C 2.847118 2.994429 5.875230 2.438848 3.849291 15 C 3.697808 3.804124 5.594927 2.960307 5.057074 16 C 1.734565 4.218171 7.165838 2.938725 4.277939 17 C 1.718387 6.332783 9.531499 4.986533 5.953558 18 C 2.540037 6.338246 8.789370 4.083298 5.355075 19 C 8.187406 11.551478 12.266984 7.976774 9.148427 20 C 3.984808 7.620153 9.490110 4.756592 6.054044 21 C 4.699683 8.700245 10.839721 6.072625 7.038535 22 C 6.072289 9.922796 11.637522 6.957021 7.940399 23 C 6.758192 10.190963 11.223460 6.760754 7.982728 24 C 6.291552 9.292062 9.926825 5.609884 7.129771 25 C 4.977347 7.977278 8.988714 4.476105 6.116206 26 C 5.273575 2.369995 3.620764 2.360585 3.012924 27 C 6.427565 3.618454 2.346091 2.654440 3.657275 28 C 7.590280 4.070320 1.346331 4.037276 4.668800 29 C 7.835921 3.614001 2.350056 4.948442 5.139516 30 C 6.923980 2.343793 3.605867 4.797164 4.700759 31 C 5.610614 1.356952 4.059869 3.683418 3.672593 32 H 8.042889 6.912028 6.817573 4.792468 3.126637 33 H 6.810391 3.413756 5.071532 4.312565 2.133332 34 H 4.118729 4.772470 5.744965 0.977292 3.239737 35 H 2.847543 2.278035 6.220737 3.355054 4.117345 36 H 2.453639 7.245999 10.610096 6.049399 6.881844 37 H 4.423393 8.706366 11.363825 6.572685 7.289880 38 H 6.768914 10.780673 12.683193 7.976313 8.785468 39 H 7.115215 9.734314 9.769438 5.797258 7.455203 40 H 4.919297 7.364980 7.984224 3.632002 5.624856 41 H 6.569797 4.507247 2.584567 2.261078 3.778122 42 H 8.867526 4.502978 2.590885 5.991413 6.106859 43 H 7.360211 2.554600 4.506157 5.763608 5.426965 44 H 4.183742 2.295740 6.144390 3.359278 2.073744 45 H 3.538247 3.824626 6.766953 2.722052 2.044133 46 H 4.193696 4.642434 5.468634 2.623058 5.181057 47 H 3.433638 4.388198 6.570002 3.939739 5.961105 48 H 4.592911 3.472061 4.882125 3.366864 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445817 6.432632 0.000000 9 N 9.149351 11.237397 7.628233 0.000000 10 C 1.317533 1.358382 5.739126 9.921251 0.000000 11 C 2.200627 1.319500 5.665824 11.311979 2.087752 12 C 2.439871 3.603095 3.364735 10.017448 3.477219 13 C 3.301303 4.419160 2.967144 9.999890 4.296957 14 C 4.615492 5.900662 2.476429 10.045374 5.733951 15 C 5.743536 6.938408 3.180550 10.374746 6.788722 16 C 4.729643 6.442590 1.300667 8.885577 5.999321 17 C 6.068851 8.068060 2.302819 7.749407 7.380988 18 C 5.264250 7.382528 1.381664 6.857067 6.567427 19 C 8.224996 10.370748 6.488140 1.157405 9.082197 20 C 5.637743 7.871355 2.467400 5.383580 6.859039 21 C 6.541269 8.786152 3.729545 4.825829 7.717179 22 C 7.255386 9.500433 4.874460 3.505107 8.323695 23 C 7.174451 9.384680 5.086543 2.591374 8.151818 24 C 6.358512 8.531471 4.254271 3.505655 7.340198 25 C 5.537695 7.736123 2.876127 4.827037 6.652927 26 C 4.023008 4.375550 4.426778 11.337381 4.657868 27 C 4.395461 4.489933 5.188277 11.514701 4.783519 28 C 5.476137 5.062861 6.534211 12.830030 5.627256 29 C 6.166176 5.513889 7.205032 13.913369 6.297155 30 C 5.907462 5.417153 6.681964 13.776656 6.201930 31 C 4.903038 4.865876 5.356565 12.553382 5.429970 32 H 2.098294 2.150995 6.361590 9.625269 1.081061 33 H 3.229553 2.145934 6.159758 12.257758 3.146797 34 H 3.250257 5.039405 1.919909 8.150986 4.393049 35 H 5.092205 6.131675 3.316639 10.936951 6.147870 36 H 6.943736 8.962591 3.345273 7.701459 8.240337 37 H 6.911898 9.107059 4.065510 5.629615 8.110864 38 H 8.082945 10.306089 5.830616 3.487293 9.118325 39 H 6.614055 8.678505 4.894428 3.488331 7.476934 40 H 5.132169 7.228624 2.532333 5.639996 6.226247 41 H 4.191010 4.563747 4.939641 10.716481 4.592864 42 H 7.111527 6.237777 8.277652 14.915633 7.120121 43 H 6.700907 6.082283 7.437738 14.683285 6.966991 44 H 3.266063 3.955201 4.073765 10.944588 4.121087 45 H 2.527293 4.182733 2.756305 9.189116 3.751290 46 H 5.641323 6.969593 3.005495 9.657233 6.671874 47 H 6.641896 7.926185 3.474303 10.554168 7.748354 48 H 6.090521 6.952427 4.187067 11.338816 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391020 1.551714 0.000000 14 C 4.799091 2.544426 1.563224 0.000000 15 C 5.897821 3.918826 2.562555 1.535152 0.000000 16 C 5.462653 2.976847 2.526390 1.506938 2.481674 17 C 7.239183 4.809153 4.825249 3.916773 4.665033 18 C 6.686481 4.391022 4.274985 3.672849 4.350961 19 C 10.358568 8.947741 8.922376 8.919746 9.277895 20 C 7.391789 5.362252 5.284866 4.937149 5.489347 21 C 8.368530 6.395439 6.521904 6.142957 6.775326 22 C 9.240976 7.469332 7.586035 7.340175 7.892878 23 C 9.242432 7.658057 7.620111 7.538587 7.942874 24 C 8.367877 6.821749 6.596190 6.599908 6.886123 25 C 7.400182 5.630795 5.345097 5.240325 5.575264 26 C 3.313169 2.515603 1.525463 2.537329 2.997998 27 C 3.738905 3.583958 2.536365 3.621037 3.662658 28 C 4.396476 4.719064 3.806066 4.763655 4.651906 29 C 4.696322 5.076560 4.348408 5.118541 5.091858 30 C 4.359021 4.386289 3.844260 4.417083 4.634201 31 C 3.668925 3.103775 2.557281 3.122679 3.614925 32 H 3.131461 4.464035 5.221950 6.637964 7.639071 33 H 1.080374 2.860615 3.598082 4.874936 5.922499 34 H 4.402017 2.664064 1.930564 2.481858 3.077024 35 H 4.909908 2.738133 2.163833 1.091722 2.153309 36 H 8.162067 5.770285 5.884780 4.952560 5.661555 37 H 8.608981 6.547623 6.810557 6.305268 7.047596 38 H 10.072773 8.327266 8.545033 8.268996 8.869964 39 H 8.617938 7.278310 6.938159 7.076291 7.229201 40 H 6.860092 5.149806 4.633989 4.619290 4.804792 41 H 4.034829 3.830481 2.733433 3.865117 3.816600 42 H 5.526354 6.123513 5.431216 6.168415 6.054665 43 H 4.999490 5.062631 4.689744 5.088636 5.344964 44 H 2.720254 1.089659 2.184909 2.813071 4.225131 45 H 3.297628 1.089279 2.176735 2.737726 4.183440 46 H 6.079800 4.222638 2.784075 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171218 1.091845 48 H 5.884017 4.244481 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027141 2.500932 3.716510 1.399115 22 C 5.973058 4.402205 3.771729 2.451989 2.418992 23 C 6.320146 5.196332 4.265705 1.433969 2.792206 24 C 5.542408 4.933601 3.763196 2.452123 2.418946 25 C 4.161041 3.753893 2.487157 3.717370 1.398334 26 C 3.869690 6.254437 5.761900 10.288429 6.767350 27 C 4.877298 7.243253 6.561707 10.530331 7.377809 28 C 6.126836 8.530618 7.910372 11.865958 8.755126 29 C 6.576014 8.989329 8.553928 12.910054 9.549221 30 C 5.870148 8.219082 7.962899 12.722850 9.093087 31 C 4.531456 6.861637 6.611895 11.479236 7.764553 32 H 6.785716 7.984581 7.082775 8.880493 7.163851 33 H 5.739843 7.647263 7.230530 11.274197 8.085533 34 H 2.440572 4.189878 3.175282 7.094589 3.780696 35 H 2.120352 4.267125 4.331998 9.797955 5.703134 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820222 2.742042 2.723898 4.581612 2.158310 38 H 6.858792 5.066151 4.644137 2.672963 3.401452 39 H 6.184497 5.870667 4.631903 2.673274 3.401500 40 H 3.784571 4.022152 2.686849 4.590148 2.148078 41 H 4.899747 7.145534 6.290537 9.775022 6.920297 42 H 7.639171 10.054599 9.629454 13.928011 10.619018 43 H 6.510926 8.775439 8.659519 13.611436 9.864674 44 H 3.387547 5.160610 5.010415 9.858857 6.122923 45 H 2.569587 3.956097 3.547216 8.105896 4.479200 46 H 2.769332 4.791478 4.198179 8.597332 5.102151 47 H 2.685135 4.464778 4.392192 9.447933 5.588126 48 H 3.436935 5.698769 5.407197 10.257729 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031811 9.070817 9.025841 7.925248 6.718605 27 C 8.702335 9.609255 9.365980 8.151947 7.069610 28 C 10.082439 10.990668 10.724888 9.489901 8.430621 29 C 10.839048 11.846231 11.706688 10.527079 9.387268 30 C 10.316591 11.422682 11.445190 10.360520 9.133025 31 C 8.963076 10.091943 10.173931 9.140520 7.882380 32 H 7.931992 8.370546 8.093721 7.335801 6.840037 33 H 9.088228 10.046392 10.107046 9.216837 8.168330 34 H 5.105078 5.995778 5.839291 4.726813 3.539131 35 H 6.797047 8.065454 8.393849 7.543038 6.170834 36 H 2.929246 4.246305 5.260324 5.271270 4.275218 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388189 2.140581 1.082823 41 H 8.263735 9.056407 8.681523 7.414583 6.433145 42 H 11.915761 12.912205 12.744277 11.544239 10.425881 43 H 11.040879 12.199053 12.305130 11.267135 10.007149 44 H 7.076790 8.229014 8.539996 7.772025 6.543529 45 H 5.409903 6.503096 6.798001 6.086323 4.905001 46 H 6.455277 7.444973 7.325284 6.172238 4.940580 47 H 6.782593 7.941466 8.097230 7.135637 5.821587 48 H 7.837331 8.942402 8.944913 7.837975 6.554837 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626321 5.613481 6.430400 7.190259 7.201238 33 H 3.165528 3.688709 4.093365 4.082898 3.606001 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762664 4.037391 4.989140 5.046238 4.094203 36 H 7.308981 8.318907 9.601045 10.029744 9.215676 37 H 8.331505 9.142508 10.508379 11.151071 10.504457 38 H 10.046100 10.630288 12.013451 12.838983 12.368950 39 H 8.149226 8.191971 9.477390 10.607138 10.581959 40 H 5.905031 6.139395 7.478347 8.484680 8.322875 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987986 4.920363 4.975483 4.040184 45 H 3.461002 4.488551 5.708031 6.129183 5.423438 46 H 3.319647 3.649076 4.727858 5.433591 5.217398 47 H 4.007878 4.724288 5.633893 5.957081 5.405072 48 H 2.671971 3.194763 3.927385 4.236573 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466838 0.000000 33 H 3.108914 4.161389 0.000000 34 H 4.434594 5.023648 4.981179 0.000000 35 H 2.827903 7.126657 4.780192 3.483847 0.000000 36 H 7.860900 8.795473 8.574414 5.230524 5.211482 37 H 9.129032 8.393046 9.261623 5.632847 6.806446 38 H 11.022785 9.123199 10.880905 7.017975 8.931545 39 H 9.437767 7.382398 9.493544 5.012868 8.081819 40 H 7.130800 6.479519 7.590760 2.756873 5.632948 41 H 3.363415 5.279292 4.251886 3.182747 4.521278 42 H 3.383811 7.968623 4.847245 6.933352 6.052414 43 H 2.132497 7.987024 4.103279 6.554115 4.562704 44 H 2.800022 5.158781 2.677960 3.644753 2.561298 45 H 4.098951 4.602353 3.784045 2.559311 3.028784 46 H 4.242234 7.415061 6.258993 2.653769 3.060115 47 H 4.428846 8.596134 6.840311 3.881951 2.514161 48 H 3.069514 7.887981 5.750329 3.754762 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708606 2.455976 0.000000 39 H 6.282678 4.951702 4.298197 0.000000 40 H 4.744355 4.292300 4.950952 2.470219 0.000000 41 H 8.221482 8.815180 10.099801 7.351979 5.456972 42 H 11.091013 12.233327 13.910146 11.583289 9.503035 43 H 9.723172 11.144931 13.113450 11.541404 9.239375 44 H 6.056260 7.087317 9.032837 8.286925 6.107888 45 H 4.864554 5.513087 7.318910 6.656219 4.598845 46 H 5.799039 6.885481 8.468950 6.399491 4.061797 47 H 5.351753 6.963034 8.869596 7.555309 5.164325 48 H 6.691938 8.110869 9.929632 8.105614 5.719835 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974590 4.513883 0.000000 45 H 4.571382 7.186943 6.069501 1.770132 0.000000 46 H 3.490858 6.387311 6.050761 4.763301 4.411547 47 H 4.893555 6.870193 5.983268 4.909135 4.829105 48 H 3.557948 5.131636 4.544977 4.417830 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724513 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514026098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000003 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000353 0.000000703 0.000000299 2 9 0.000000438 0.000001151 0.000000634 3 9 -0.000000203 0.000000329 -0.000000201 4 8 -0.000000014 -0.000000204 -0.000000126 5 7 0.000000684 0.000000049 0.000000370 6 7 0.000000733 -0.000000521 0.000000297 7 7 0.000001177 -0.000000276 0.000000528 8 7 -0.000000443 0.000000371 -0.000000144 9 7 -0.000000409 -0.000002094 -0.000001081 10 6 0.000001000 -0.000001053 0.000000096 11 6 0.000000601 -0.000000412 0.000000657 12 6 0.000000579 0.000000058 0.000000312 13 6 -0.000000209 0.000000497 0.000000152 14 6 -0.000000104 0.000000802 0.000000126 15 6 -0.000000708 0.000000837 -0.000000035 16 6 0.000000514 0.000000141 0.000000251 17 6 -0.000000072 0.000000162 -0.000000047 18 6 -0.000000111 -0.000000073 -0.000000139 19 6 -0.000000653 -0.000001687 -0.000001149 20 6 -0.000000277 -0.000000483 -0.000000423 21 6 -0.000000110 -0.000000766 -0.000000308 22 6 -0.000000065 -0.000001210 -0.000000583 23 6 -0.000000293 -0.000001344 -0.000000681 24 6 -0.000000503 -0.000001071 -0.000000659 25 6 -0.000000352 -0.000000727 -0.000000545 26 6 0.000000042 0.000000552 0.000000235 27 6 -0.000000088 0.000000337 -0.000000006 28 6 -0.000000486 0.000000651 0.000000345 29 6 0.000000052 0.000000955 0.000000258 30 6 0.000000208 0.000001141 0.000000530 31 6 0.000000088 0.000000934 0.000000529 32 1 0.000001037 -0.000001139 0.000000160 33 1 0.000000943 0.000000293 0.000000690 34 1 -0.000000176 -0.000000143 -0.000000133 35 1 -0.000000029 0.000000983 0.000000383 36 1 -0.000000070 0.000000225 0.000000090 37 1 0.000000014 -0.000000577 -0.000000137 38 1 -0.000000107 -0.000001279 -0.000000535 39 1 -0.000000618 -0.000001273 -0.000000947 40 1 -0.000000485 -0.000000571 -0.000000562 41 1 -0.000000321 0.000000082 -0.000000186 42 1 -0.000000075 0.000001106 0.000000417 43 1 0.000000266 0.000001451 0.000000750 44 1 0.000000644 0.000000457 0.000000539 45 1 0.000000470 0.000000062 0.000000329 46 1 -0.000000746 0.000000549 -0.000000256 47 1 -0.000000760 0.000001034 -0.000000072 48 1 -0.000000647 0.000000988 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000737 RMS 0.000000147 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= 3.23D-11 DEPred=-7.64D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00160 0.00266 0.00306 0.00424 0.00761 Eigenvalues --- 0.00853 0.01045 0.01501 0.01590 0.01663 Eigenvalues --- 0.01826 0.01922 0.02066 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02217 0.02225 0.02233 Eigenvalues --- 0.02237 0.02242 0.02263 0.02266 0.02274 Eigenvalues --- 0.02297 0.02299 0.02315 0.02382 0.02486 Eigenvalues --- 0.02509 0.02577 0.02690 0.03245 0.04389 Eigenvalues --- 0.04703 0.05126 0.05248 0.05484 0.05563 Eigenvalues --- 0.05622 0.06015 0.06770 0.07021 0.07450 Eigenvalues --- 0.07526 0.08502 0.08540 0.09552 0.12620 Eigenvalues --- 0.15383 0.15839 0.15855 0.15985 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16024 0.16073 0.16319 0.17379 0.17827 Eigenvalues --- 0.19009 0.19524 0.21322 0.22013 0.22249 Eigenvalues --- 0.22789 0.23077 0.23375 0.23522 0.23755 Eigenvalues --- 0.24137 0.24555 0.24851 0.24994 0.25005 Eigenvalues --- 0.25202 0.25711 0.25853 0.26192 0.27546 Eigenvalues --- 0.28370 0.29602 0.30229 0.30334 0.32228 Eigenvalues --- 0.32464 0.33123 0.34193 0.34571 0.34704 Eigenvalues --- 0.34726 0.34867 0.35027 0.35183 0.35518 Eigenvalues --- 0.35544 0.35574 0.35599 0.35637 0.35688 Eigenvalues --- 0.35832 0.35969 0.36038 0.36343 0.36434 Eigenvalues --- 0.38553 0.40643 0.41081 0.42643 0.42771 Eigenvalues --- 0.43432 0.43873 0.46101 0.46374 0.46977 Eigenvalues --- 0.47223 0.47298 0.47534 0.47744 0.48095 Eigenvalues --- 0.48613 0.48842 0.50549 0.51756 0.52613 Eigenvalues --- 0.53084 0.53193 0.54030 0.57002 0.60109 Eigenvalues --- 0.66324 0.67304 1.30462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.49771515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16440 0.83560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 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-0.00028 D98 -3.13390 -0.00000 0.00000 -0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D100 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.071912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926480 6.673693 2 9 0 -1.989196 10.819232 2.821673 3 9 0 2.367837 9.375974 -0.054670 4 8 0 1.084466 8.418394 4.470093 5 7 0 1.125807 11.197576 5.089222 6 7 0 2.143330 10.918571 5.935424 7 7 0 2.701980 12.623255 4.566718 8 7 0 -0.492365 7.381507 6.489987 9 7 0 3.769331 4.254620 11.990029 10 6 0 3.060276 11.796758 5.583443 11 6 0 1.480067 12.213194 4.284124 12 6 0 -0.101828 10.427962 5.115946 13 6 0 -0.055072 9.191359 4.179761 14 6 0 -1.351201 8.339289 4.373915 15 6 0 -1.368988 7.117961 3.444004 16 6 0 -1.478373 7.879595 5.803380 17 6 0 -2.193850 7.228698 8.034193 18 6 0 -0.874544 7.012725 7.765500 19 6 0 2.985397 4.722429 11.278561 20 6 0 0.121008 6.429781 8.682259 21 6 0 -0.114449 6.371353 10.060181 22 6 0 0.818237 5.810025 10.914141 23 6 0 2.013883 5.301782 10.397210 24 6 0 2.264380 5.361764 9.023723 25 6 0 1.322441 5.922270 8.177948 26 6 0 0.069890 9.649341 2.730046 27 6 0 1.179067 9.294868 1.966317 28 6 0 1.283558 9.734265 0.658474 29 6 0 0.320789 10.524748 0.057934 30 6 0 -0.791020 10.885623 0.808384 31 6 0 -0.892835 10.445714 2.114711 32 1 0 4.018862 11.848164 6.080598 33 1 0 0.824928 12.618502 3.526677 34 1 0 0.912623 7.973328 5.323021 35 1 0 -2.207689 8.974820 4.140709 36 1 0 -2.744113 7.002922 8.934810 37 1 0 -1.027514 6.782160 10.475308 38 1 0 0.628917 5.770839 11.980394 39 1 0 3.191625 4.967528 8.624546 40 1 0 1.511179 5.963407 7.112494 41 1 0 1.954060 8.677410 2.399058 42 1 0 0.441174 10.847242 -0.969016 43 1 0 -1.579470 11.502582 0.394506 44 1 0 -0.929781 11.081035 4.841453 45 1 0 -0.239967 10.104701 6.146940 46 1 0 -0.486886 6.499182 3.616919 47 1 0 -2.259994 6.514159 3.627466 48 1 0 -1.377270 7.427913 2.397755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917716 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647793 4.234231 4.799738 0.000000 5 N 5.482005 3.871456 5.596472 2.847609 0.000000 6 N 5.977150 5.175238 6.189607 3.085332 1.352499 7 N 7.665633 5.320414 5.658066 4.506278 2.188582 8 N 2.551362 5.245473 7.415605 2.764326 4.375272 9 N 9.342020 12.661498 13.163101 9.005274 10.139724 10 C 7.254602 5.837816 6.174786 4.068994 2.084573 11 C 6.630301 4.014683 5.259571 3.819894 1.343564 12 C 4.117854 2.996488 5.825908 2.421318 1.449174 13 C 4.045182 2.869706 4.882108 1.407236 2.499300 14 C 2.847117 2.994430 5.875230 2.438848 3.849291 15 C 3.697799 3.804124 5.594927 2.960308 5.057074 16 C 1.734565 4.218173 7.165838 2.938725 4.277940 17 C 1.718387 6.332786 9.531500 4.986536 5.953568 18 C 2.540037 6.338247 8.789372 4.083299 5.355077 19 C 8.187406 11.551473 12.266988 7.976774 9.148416 20 C 3.984808 7.620152 9.490112 4.756593 6.054041 21 C 4.699682 8.700247 10.839728 6.072631 7.038543 22 C 6.072289 9.922796 11.637529 6.957027 7.940402 23 C 6.758192 10.190960 11.223463 6.760755 7.982719 24 C 6.291552 9.292056 9.926823 5.609878 7.129751 25 C 4.977348 7.977272 8.988712 4.476098 6.116188 26 C 5.273578 2.369995 3.620765 2.360585 3.012923 27 C 6.427566 3.618454 2.346091 2.654439 3.657276 28 C 7.590281 4.070320 1.346332 4.037276 4.668800 29 C 7.835923 3.614001 2.350057 4.948442 5.139514 30 C 6.923983 2.343793 3.605867 4.797164 4.700757 31 C 5.610618 1.356952 4.059869 3.683418 3.672591 32 H 8.042906 6.912023 6.817560 4.792466 3.126637 33 H 6.810398 3.413751 5.071548 4.312574 2.133332 34 H 4.118732 4.772470 5.744966 0.977292 3.239736 35 H 2.847543 2.278037 6.220738 3.355054 4.117344 36 H 2.453639 7.246003 10.610097 6.049402 6.881856 37 H 4.423392 8.706373 11.363835 6.572696 7.289899 38 H 6.768913 10.780676 12.683202 7.976321 8.785478 39 H 7.115216 9.734305 9.769433 5.797247 7.455174 40 H 4.919299 7.364971 7.984217 3.631986 5.624825 41 H 6.569798 4.507247 2.584567 2.261077 3.778124 42 H 8.867527 4.502978 2.590885 5.991413 6.106857 43 H 7.360214 2.554600 4.506157 5.763608 5.426962 44 H 4.183752 2.295738 6.144391 3.359279 2.073744 45 H 3.538261 3.824626 6.766954 2.722052 2.044134 46 H 4.193688 4.642434 5.468633 2.623058 5.181058 47 H 3.433624 4.388199 6.570003 3.939739 5.961105 48 H 4.592903 3.472061 4.882126 3.366865 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445813 6.432629 0.000000 9 N 9.149337 11.237386 7.628233 0.000000 10 C 1.317533 1.358382 5.739122 9.921238 0.000000 11 C 2.200627 1.319500 5.665821 11.311968 2.087752 12 C 2.439872 3.603095 3.364729 10.017437 3.477220 13 C 3.301301 4.419160 2.967142 9.999887 4.296955 14 C 4.615490 5.900662 2.476430 10.045375 5.733950 15 C 5.743534 6.938409 3.180556 10.374757 6.788720 16 C 4.729645 6.442592 1.300667 8.885577 5.999323 17 C 6.068865 8.068071 2.302819 7.749407 7.381002 18 C 5.264255 7.382531 1.381664 6.857067 6.567432 19 C 8.224984 10.370738 6.488140 1.157405 9.082187 20 C 5.637742 7.871354 2.467400 5.383580 6.859039 21 C 6.541282 8.786164 3.729546 4.825829 7.717194 22 C 7.255394 9.500440 4.874461 3.505107 8.323705 23 C 7.174442 9.384672 5.086544 2.591374 8.151810 24 C 6.358487 8.531450 4.254271 3.505655 7.340173 25 C 5.537671 7.736104 2.876127 4.827037 6.652905 26 C 4.023002 4.375548 4.426778 11.337380 4.657863 27 C 4.395454 4.489933 5.188277 11.514702 4.783513 28 C 5.476129 5.062860 6.534211 12.830032 5.627248 29 C 6.166169 5.513885 7.205032 13.913369 6.297146 30 C 5.907456 5.417147 6.681964 13.776654 6.201922 31 C 4.903033 4.865872 5.356565 12.553380 5.429963 32 H 2.098294 2.150995 6.361587 9.625256 1.081061 33 H 3.229553 2.145934 6.159755 12.257747 3.146797 34 H 3.250252 5.039406 1.919909 8.150985 4.393046 35 H 5.092204 6.131672 3.316639 10.936950 6.147868 36 H 6.943754 8.962605 3.345273 7.701460 8.240355 37 H 6.911925 9.107083 4.065512 5.629615 8.110893 38 H 8.082961 10.306104 5.830617 3.487294 9.118344 39 H 6.614017 8.678472 4.894427 3.488331 7.476894 40 H 5.132130 7.228592 2.532332 5.639996 6.226209 41 H 4.191004 4.563751 4.939642 10.716483 4.592859 42 H 7.111520 6.237773 8.277653 14.915634 7.120112 43 H 6.700901 6.082275 7.437738 14.683282 6.966983 44 H 3.266064 3.955200 4.073758 10.944575 4.121088 45 H 2.527296 4.182734 2.756297 9.189102 3.751292 46 H 5.641322 6.969595 3.005503 9.657247 6.671874 47 H 6.641895 7.926186 3.474310 10.554181 7.748353 48 H 6.090519 6.952428 4.187072 11.338828 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799092 2.544426 1.563224 0.000000 15 C 5.897823 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976847 2.526390 1.506938 2.481674 17 C 7.239191 4.809159 4.825252 3.916773 4.665029 18 C 6.686483 4.391022 4.274986 3.672850 4.350963 19 C 10.358558 8.947731 8.922373 8.919747 9.277905 20 C 7.391786 5.362248 5.284866 4.937150 5.489353 21 C 8.368537 6.395443 6.521909 6.142959 6.775329 22 C 9.240981 7.469333 7.586038 7.340177 7.892883 23 C 9.242424 7.658048 7.620109 7.538589 7.942883 24 C 8.367858 6.821732 6.596183 6.599909 6.886135 25 C 7.400165 5.630778 5.345090 5.240325 5.575275 26 C 3.313171 2.515603 1.525463 2.537329 2.997998 27 C 3.738911 3.583958 2.536365 3.621037 3.662659 28 C 4.396481 4.719064 3.806066 4.763655 4.651905 29 C 4.696324 5.076560 4.348408 5.118542 5.091858 30 C 4.359019 4.386289 3.844260 4.417084 4.634201 31 C 3.668923 3.103775 2.557281 3.122680 3.614925 32 H 3.131461 4.464035 5.221947 6.637962 7.639069 33 H 1.080374 2.860615 3.598087 4.874937 5.922503 34 H 4.402019 2.664061 1.930564 2.481860 3.077029 35 H 4.909906 2.738131 2.163833 1.091722 2.153310 36 H 8.162077 5.770294 5.884784 4.952560 5.661550 37 H 8.608999 6.547636 6.810565 6.305270 7.047596 38 H 10.072784 8.327270 8.545038 8.268998 8.869967 39 H 8.617910 7.278286 6.938149 7.076292 7.229217 40 H 6.860064 5.149781 4.633976 4.619290 4.804807 41 H 4.034837 3.830482 2.733434 3.865117 3.816601 42 H 5.526355 6.123513 5.431217 6.168415 6.054665 43 H 4.999486 5.062631 4.689744 5.088637 5.344964 44 H 2.720251 1.089659 2.184909 2.813069 4.225129 45 H 3.297627 1.089279 2.176735 2.737726 4.183440 46 H 6.079803 4.222638 2.784075 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171218 1.091845 48 H 5.884019 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027140 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753894 2.487157 3.717370 1.398334 26 C 3.869690 6.254439 5.761901 10.288428 6.767350 27 C 4.877298 7.243255 6.561708 10.530332 7.377810 28 C 6.126836 8.530619 7.910373 11.865960 8.755128 29 C 6.576014 8.989330 8.553929 12.910054 9.549222 30 C 5.870149 8.219085 7.962900 12.722849 9.093087 31 C 4.531457 6.861640 6.611896 11.479234 7.764553 32 H 6.785719 7.984597 7.082781 8.880482 7.163852 33 H 5.739844 7.647268 7.230530 11.274187 8.085530 34 H 2.440572 4.189881 3.175284 7.094588 3.780697 35 H 2.120352 4.267124 4.331997 9.797954 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742039 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022155 2.686849 4.590148 2.148079 41 H 4.899746 7.145535 6.290539 9.775025 6.920299 42 H 7.639171 10.054600 9.629455 13.928013 10.619020 43 H 6.510927 8.775441 8.659520 13.611434 9.864674 44 H 3.387547 5.160616 5.010414 9.858846 6.122917 45 H 2.569588 3.956106 3.547216 8.105884 4.479194 46 H 2.769332 4.791475 4.198182 8.597346 5.102159 47 H 2.685134 4.464771 4.392194 9.447945 5.588132 48 H 3.436935 5.698765 5.407200 10.257739 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031816 9.070821 9.025840 7.925243 6.718600 27 C 8.702341 9.609260 9.365981 8.151944 7.069606 28 C 10.082444 10.990673 10.724890 9.489899 8.430617 29 C 10.839052 11.846236 11.706689 10.527076 9.387265 30 C 10.316595 11.422685 11.445189 10.360516 9.133021 31 C 8.963079 10.091945 10.173929 9.140515 7.882375 32 H 7.932010 8.370559 8.093713 7.335774 6.840013 33 H 9.088233 10.046394 10.107039 9.216821 8.168315 34 H 5.105084 5.995783 5.839291 4.726808 3.539124 35 H 6.797046 8.065453 8.393848 7.543037 6.170833 36 H 2.929244 4.246303 5.260325 5.271271 4.275220 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263742 9.056414 8.681526 7.414581 6.433142 42 H 11.915766 12.912209 12.744278 11.544236 10.425878 43 H 11.040881 12.199054 12.305129 11.267130 10.007145 44 H 7.076792 8.229013 8.539986 7.772008 6.543513 45 H 5.409907 6.503095 6.797990 6.086303 4.904981 46 H 6.455283 7.444981 7.325296 6.172254 4.940595 47 H 6.782593 7.941470 8.097241 7.135654 5.821602 48 H 7.837334 8.942407 8.944922 7.837987 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626314 5.613471 6.430388 7.190247 7.201228 33 H 3.165536 3.688723 4.093379 4.082908 3.606004 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762665 4.037391 4.989141 5.046240 4.094205 36 H 7.308983 8.318909 9.601047 10.029746 9.215679 37 H 8.331514 9.142518 10.508388 11.151080 10.504464 38 H 10.046106 10.630295 12.013458 12.838989 12.368955 39 H 8.149217 8.191964 9.477384 10.607131 10.581952 40 H 5.905021 6.139386 7.478339 8.484673 8.322868 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987987 4.920363 4.975483 4.040184 45 H 3.461002 4.488551 5.708031 6.129183 5.423438 46 H 3.319646 3.649075 4.727857 5.433590 5.217397 47 H 4.007878 4.724288 5.633893 5.957082 5.405073 48 H 2.671971 3.194764 3.927386 4.236573 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466830 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023644 4.981183 0.000000 35 H 2.827904 7.126655 4.780190 3.483848 0.000000 36 H 7.860903 8.795494 8.574421 5.230528 5.211481 37 H 9.129039 8.393080 9.261637 5.632857 6.806447 38 H 11.022790 9.123223 10.880912 7.017981 8.931545 39 H 9.437759 7.382353 9.493520 5.012858 8.081818 40 H 7.130792 6.479478 7.590738 2.756857 5.632947 41 H 3.363415 5.279283 4.251901 3.182748 4.521278 42 H 3.383811 7.968611 4.847255 6.933353 6.052416 43 H 2.132497 7.987014 4.103279 6.554115 4.562705 44 H 2.800021 5.158782 2.677955 3.644750 2.561295 45 H 4.098951 4.602356 3.784042 2.559308 3.028783 46 H 4.242233 7.415059 6.259000 2.653774 3.060115 47 H 4.428846 8.596132 6.840314 3.881955 2.514161 48 H 3.069514 7.887978 5.750335 3.754766 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708603 2.455976 0.000000 39 H 6.282681 4.951702 4.298197 0.000000 40 H 4.744358 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815191 10.099810 7.351973 5.456962 42 H 11.091015 12.233336 13.910152 11.583283 9.503028 43 H 9.723174 11.144937 13.113453 11.541397 9.239368 44 H 6.056267 7.087327 9.032840 8.286902 6.107865 45 H 4.864565 5.513101 7.318914 6.656193 4.598817 46 H 5.799034 6.885482 8.468957 6.399511 4.061818 47 H 5.351744 6.963029 8.869596 7.555331 5.164347 48 H 6.691933 8.110869 9.929636 8.105629 5.719849 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974590 4.513883 0.000000 45 H 4.571382 7.186943 6.069501 1.770132 0.000000 46 H 3.490857 6.387309 6.050760 4.763299 4.411547 47 H 4.893556 6.870194 5.983269 4.909133 4.829105 48 H 3.557949 5.131636 4.544977 4.417828 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724514 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514152460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1508. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000134 0.000000699 0.000000274 2 9 0.000000361 0.000001130 0.000000662 3 9 -0.000000322 0.000000381 -0.000000106 4 8 -0.000000100 -0.000000078 -0.000000130 5 7 0.000000686 -0.000000148 0.000000427 6 7 0.000000718 -0.000000579 0.000000223 7 7 0.000001135 -0.000000499 0.000000449 8 7 -0.000000259 0.000000169 -0.000000159 9 7 -0.000000432 -0.000002120 -0.000001092 10 6 0.000000933 -0.000000776 0.000000240 11 6 0.000000794 -0.000000186 0.000000560 12 6 0.000000540 0.000000216 0.000000369 13 6 -0.000000030 0.000000324 0.000000196 14 6 -0.000000138 0.000000743 0.000000133 15 6 -0.000000669 0.000000810 -0.000000067 16 6 0.000000049 0.000000340 0.000000145 17 6 -0.000000065 0.000000220 0.000000020 18 6 -0.000000194 -0.000000072 -0.000000088 19 6 -0.000000545 -0.000001708 -0.000001069 20 6 -0.000000244 -0.000000498 -0.000000382 21 6 -0.000000099 -0.000000707 -0.000000293 22 6 -0.000000136 -0.000001122 -0.000000535 23 6 -0.000000321 -0.000001349 -0.000000721 24 6 -0.000000493 -0.000001146 -0.000000735 25 6 -0.000000389 -0.000000757 -0.000000563 26 6 0.000000044 0.000000559 0.000000211 27 6 -0.000000160 0.000000366 0.000000041 28 6 -0.000000273 0.000000609 0.000000147 29 6 -0.000000005 0.000000948 0.000000338 30 6 0.000000154 0.000001138 0.000000549 31 6 0.000000163 0.000000927 0.000000450 32 1 0.000001005 -0.000001146 0.000000182 33 1 0.000000939 0.000000227 0.000000664 34 1 -0.000000177 -0.000000130 -0.000000148 35 1 -0.000000011 0.000000953 0.000000371 36 1 -0.000000054 0.000000240 0.000000077 37 1 0.000000056 -0.000000518 -0.000000152 38 1 -0.000000068 -0.000001235 -0.000000525 39 1 -0.000000642 -0.000001337 -0.000000945 40 1 -0.000000518 -0.000000617 -0.000000574 41 1 -0.000000301 0.000000085 -0.000000154 42 1 -0.000000058 0.000001103 0.000000401 43 1 0.000000272 0.000001433 0.000000742 44 1 0.000000651 0.000000448 0.000000585 45 1 0.000000488 0.000000046 0.000000324 46 1 -0.000000754 0.000000556 -0.000000258 47 1 -0.000000753 0.000001051 -0.000000070 48 1 -0.000000645 0.000001007 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000618 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 0.000000039 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 16 114 DE= -4.18D-11 DEPred=-5.07D-11 R= 8.25D-01 Trust test= 8.25D-01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00255 0.00267 0.00310 0.00425 0.00669 Eigenvalues --- 0.00854 0.01027 0.01483 0.01581 0.01647 Eigenvalues --- 0.01824 0.01918 0.02071 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02293 0.02299 0.02310 0.02360 0.02496 Eigenvalues --- 0.02508 0.02579 0.02680 0.03245 0.04407 Eigenvalues --- 0.04700 0.05072 0.05221 0.05472 0.05556 Eigenvalues --- 0.05625 0.06015 0.06766 0.07017 0.07281 Eigenvalues --- 0.07474 0.08460 0.08543 0.09549 0.12650 Eigenvalues --- 0.15344 0.15840 0.15853 0.15985 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16023 0.16074 0.16321 0.17380 0.17689 Eigenvalues --- 0.18974 0.19521 0.21374 0.22020 0.22271 Eigenvalues --- 0.22983 0.23177 0.23342 0.23447 0.23747 Eigenvalues --- 0.24136 0.24576 0.24870 0.24994 0.25005 Eigenvalues --- 0.25200 0.25715 0.25856 0.26190 0.27404 Eigenvalues --- 0.28429 0.29617 0.30227 0.30357 0.32081 Eigenvalues --- 0.32455 0.33113 0.34178 0.34558 0.34701 Eigenvalues --- 0.34732 0.34842 0.35018 0.35182 0.35512 Eigenvalues --- 0.35539 0.35574 0.35599 0.35634 0.35685 Eigenvalues --- 0.35831 0.35961 0.36038 0.36339 0.36430 Eigenvalues --- 0.38580 0.40636 0.41195 0.42640 0.42775 Eigenvalues --- 0.43423 0.43867 0.46105 0.46428 0.46977 Eigenvalues --- 0.47217 0.47296 0.47526 0.47714 0.48089 Eigenvalues --- 0.48612 0.48884 0.50490 0.51766 0.52620 Eigenvalues --- 0.53082 0.53224 0.54030 0.57018 0.60123 Eigenvalues --- 0.66336 0.67287 1.30490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.59956232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55197581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11346 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27113 0.00000 0.00000 -0.00001 -0.00001 1.27112 D6 -0.83630 -0.00000 0.00000 -0.00001 -0.00001 -0.83631 D7 -2.93513 -0.00000 0.00000 -0.00001 -0.00001 -2.93514 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.353371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926439 6.673678 2 9 0 -1.989189 10.819249 2.821684 3 9 0 2.367824 9.375966 -0.054679 4 8 0 1.084460 8.418379 4.470084 5 7 0 1.125823 11.197561 5.089224 6 7 0 2.143351 10.918542 5.935414 7 7 0 2.702000 12.623233 4.566718 8 7 0 -0.492366 7.381514 6.489989 9 7 0 3.769342 4.254669 11.990046 10 6 0 3.060300 11.796726 5.583432 11 6 0 1.480081 12.213184 4.284132 12 6 0 -0.101817 10.427955 5.115949 13 6 0 -0.055073 9.191354 4.179760 14 6 0 -1.351207 8.339294 4.373915 15 6 0 -1.369011 7.117972 3.443997 16 6 0 -1.478378 7.879590 5.803378 17 6 0 -2.193862 7.228660 8.034179 18 6 0 -0.874550 7.012714 7.765496 19 6 0 2.985405 4.722467 11.278574 20 6 0 0.121006 6.429782 8.682259 21 6 0 -0.114466 6.371330 10.060177 22 6 0 0.818223 5.810014 10.914142 23 6 0 2.013888 5.301808 10.397219 24 6 0 2.264400 5.361814 9.023736 25 6 0 1.322458 5.922307 8.177956 26 6 0 0.069888 9.649341 2.730046 27 6 0 1.179060 9.294862 1.966313 28 6 0 1.283549 9.734263 0.658470 29 6 0 0.320785 10.524756 0.057936 30 6 0 -0.791018 10.885637 0.808391 31 6 0 -0.892832 10.445724 2.114717 32 1 0 4.018891 11.848120 6.080580 33 1 0 0.824939 12.618503 3.526694 34 1 0 0.912621 7.973321 5.323017 35 1 0 -2.207692 8.974835 4.140719 36 1 0 -2.744128 7.002867 8.934790 37 1 0 -1.027548 6.782108 10.475299 38 1 0 0.628890 5.770809 11.980392 39 1 0 3.191660 4.967607 8.624565 40 1 0 1.511209 5.963463 7.112505 41 1 0 1.954049 8.677397 2.399048 42 1 0 0.441170 10.847252 -0.969013 43 1 0 -1.579465 11.502604 0.394518 44 1 0 -0.929766 11.081034 4.841460 45 1 0 -0.239957 10.104691 6.146943 46 1 0 -0.486912 6.499186 3.616901 47 1 0 -2.260019 6.514175 3.627463 48 1 0 -1.377299 7.427930 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917734 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647800 4.234231 4.799737 0.000000 5 N 5.482037 3.871454 5.596473 2.847612 0.000000 6 N 5.977185 5.175236 6.189600 3.085329 1.352499 7 N 7.665666 5.320409 5.658068 4.506281 2.188582 8 N 2.551362 5.245470 7.415605 2.764324 4.375259 9 N 9.342020 12.661487 13.163105 9.005271 10.139689 10 C 7.254637 5.837813 6.174779 4.068994 2.084573 11 C 6.630331 4.014679 5.259579 3.819900 1.343563 12 C 4.117885 2.996488 5.825908 2.421320 1.449174 13 C 4.045194 2.869706 4.882109 1.407237 2.499301 14 C 2.847116 2.994431 5.875230 2.438847 3.849290 15 C 3.697777 3.804122 5.594927 2.960310 5.057075 16 C 1.734566 4.218177 7.165838 2.938725 4.277944 17 C 1.718387 6.332798 9.531501 4.986542 5.953590 18 C 2.540037 6.338249 8.789373 4.083302 5.355078 19 C 8.187406 11.551464 12.266992 7.976772 9.148384 20 C 3.984808 7.620150 9.490114 4.756593 6.054029 21 C 4.699681 8.700250 10.839738 6.072641 7.038551 22 C 6.072288 9.922795 11.637539 6.957034 7.940400 23 C 6.758192 10.190952 11.223467 6.760753 7.982692 24 C 6.291554 9.292043 9.926819 5.609866 7.129705 25 C 4.977349 7.977261 8.988706 4.476085 6.116145 26 C 5.273587 2.369995 3.620765 2.360584 3.012923 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668800 29 C 7.835930 3.614001 2.350057 4.948441 5.139514 30 C 6.923993 2.343793 3.605867 4.797163 4.700756 31 C 5.610631 1.356952 4.059869 3.683418 3.672590 32 H 8.042942 6.912018 6.817549 4.792463 3.126637 33 H 6.810426 3.413747 5.071565 4.312583 2.133333 34 H 4.118740 4.772470 5.744967 0.977292 3.239728 35 H 2.847544 2.278039 6.220741 3.355054 4.117340 36 H 2.453638 7.246017 10.610099 6.049409 6.881885 37 H 4.423390 8.706382 11.363850 6.572714 7.289927 38 H 6.768911 10.780678 12.683216 7.976333 8.785486 39 H 7.115217 9.734287 9.769423 5.797227 7.455109 40 H 4.919303 7.364957 7.984203 3.631958 5.624764 41 H 6.569800 4.507247 2.584567 2.261076 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106857 43 H 7.360226 2.554600 4.506157 5.763608 5.426960 44 H 4.183787 2.295736 6.144390 3.359279 2.073743 45 H 3.538296 3.824624 6.766955 2.722055 2.044135 46 H 4.193668 4.642429 5.468627 2.623058 5.181059 47 H 3.433588 4.388199 6.570003 3.939739 5.961105 48 H 4.592883 3.472056 4.882130 3.366871 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445798 6.432617 0.000000 9 N 9.149296 11.237343 7.628234 0.000000 10 C 1.317533 1.358382 5.739109 9.921192 0.000000 11 C 2.200627 1.319500 5.665809 11.311931 2.087752 12 C 2.439872 3.603095 3.364716 10.017412 3.477220 13 C 3.301298 4.419161 2.967138 9.999879 4.296953 14 C 4.615489 5.900660 2.476432 10.045379 5.733948 15 C 5.743534 6.938410 3.180570 10.374783 6.788720 16 C 4.729649 6.442595 1.300666 8.885577 5.999327 17 C 6.068892 8.068096 2.302819 7.749407 7.381030 18 C 5.264258 7.382534 1.381664 6.857067 6.567436 19 C 8.224947 10.370701 6.488141 1.157405 9.082146 20 C 5.637730 7.871343 2.467401 5.383580 6.859028 21 C 6.541295 8.786175 3.729547 4.825828 7.717208 22 C 7.255394 9.500440 4.874462 3.505107 8.323707 23 C 7.174410 9.384642 5.086544 2.591374 8.151778 24 C 6.358428 8.531396 4.254271 3.505655 7.340112 25 C 5.537619 7.736058 2.876127 4.827037 6.652852 26 C 4.022998 4.375547 4.426775 11.337374 4.657858 27 C 4.395448 4.489934 5.188276 11.514701 4.783507 28 C 5.476122 5.062860 6.534211 12.830032 5.627241 29 C 6.166163 5.513883 7.205032 13.913367 6.297139 30 C 5.907451 5.417143 6.681963 13.776648 6.201915 31 C 4.903029 4.865868 5.356562 12.553372 5.429958 32 H 2.098294 2.150995 6.361574 9.625205 1.081061 33 H 3.229553 2.145934 6.159745 12.257714 3.146797 34 H 3.250239 5.039400 1.919908 8.150982 4.393036 35 H 5.092200 6.131669 3.316637 10.936948 6.147864 36 H 6.943789 8.962637 3.345274 7.701460 8.240392 37 H 6.911963 9.107118 4.065514 5.629615 8.110934 38 H 8.082976 10.306118 5.830618 3.487294 9.118362 39 H 6.613933 8.678393 4.894427 3.488331 7.476805 40 H 5.132052 7.228524 2.532333 5.639995 6.226131 41 H 4.190997 4.563754 4.939641 10.716485 4.592854 42 H 7.111513 6.237770 8.277653 14.915633 7.120104 43 H 6.700897 6.082270 7.437737 14.683275 6.966976 44 H 3.266066 3.955197 4.073747 10.944549 4.121088 45 H 2.527302 4.182735 2.756281 9.189075 3.751296 46 H 5.641320 6.969596 3.005523 9.657283 6.671873 47 H 6.641894 7.926186 3.474324 10.554210 7.748352 48 H 6.090519 6.952430 4.187086 11.338856 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391024 1.551714 0.000000 14 C 4.799091 2.544424 1.563223 0.000000 15 C 5.897825 3.918825 2.562556 1.535152 0.000000 16 C 5.462657 2.976851 2.526392 1.506938 2.481673 17 C 7.239212 4.809179 4.825260 3.916772 4.665019 18 C 6.686484 4.391023 4.274988 3.672851 4.350968 19 C 10.358526 8.947708 8.922366 8.919751 9.277930 20 C 7.391776 5.362238 5.284864 4.937152 5.489366 21 C 8.368544 6.395448 6.521915 6.142962 6.775337 22 C 9.240978 7.469330 7.586040 7.340180 7.892896 23 C 9.242397 7.658029 7.620103 7.538592 7.942906 24 C 8.367812 6.821698 6.596169 6.599912 6.886164 25 C 7.400125 5.630747 5.345076 5.240328 5.575302 26 C 3.313174 2.515603 1.525463 2.537329 2.997997 27 C 3.738917 3.583958 2.536365 3.621037 3.662658 28 C 4.396487 4.719064 3.806066 4.763655 4.651904 29 C 4.696327 5.076560 4.348409 5.118542 5.091856 30 C 4.359019 4.386289 3.844260 4.417085 4.634198 31 C 3.668923 3.103775 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221944 6.637960 7.639068 33 H 1.080374 2.860613 3.598092 4.874938 5.922507 34 H 4.402015 2.664055 1.930563 2.481864 3.077041 35 H 4.909903 2.738127 2.163832 1.091722 2.153310 36 H 8.162105 5.770318 5.884794 4.952559 5.661537 37 H 8.609027 6.547657 6.810579 6.305273 7.047596 38 H 10.072792 8.327275 8.545045 8.269001 8.869977 39 H 8.617845 7.278240 6.938128 7.076295 7.229252 40 H 6.860006 5.149736 4.633953 4.619294 4.804842 41 H 4.034846 3.830482 2.733434 3.865117 3.816602 42 H 5.526359 6.123513 5.431217 6.168416 6.054663 43 H 4.999484 5.062630 4.689744 5.088637 5.344961 44 H 2.720247 1.089659 2.184908 2.813067 4.225127 45 H 3.297626 1.089279 2.176735 2.737724 4.183440 46 H 6.079805 4.222638 2.784074 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244481 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027138 2.500932 3.716509 1.399115 22 C 5.973058 4.402203 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869692 6.254445 5.761903 10.288424 6.767349 27 C 4.877298 7.243258 6.561710 10.530332 7.377811 28 C 6.126836 8.530622 7.910375 11.865960 8.755129 29 C 6.576016 8.989335 8.553931 12.910053 9.549223 30 C 5.870151 8.219091 7.962903 12.722844 9.093087 31 C 4.531460 6.861648 6.611898 11.479228 7.764552 32 H 6.785723 7.984626 7.082786 8.880438 7.163842 33 H 5.739848 7.647286 7.230530 11.274158 8.085520 34 H 2.440575 4.189887 3.175287 7.094585 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742037 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631904 2.673274 3.401500 40 H 3.784572 4.022158 2.686851 4.590147 2.148079 41 H 4.899746 7.145537 6.290541 9.775027 6.920300 42 H 7.639173 10.054604 9.629457 13.928012 10.619020 43 H 6.510930 8.775448 8.659522 13.611427 9.864672 44 H 3.387551 5.160637 5.010415 9.858822 6.122908 45 H 2.569591 3.956129 3.547216 8.105858 4.479183 46 H 2.769332 4.791467 4.198192 8.597380 5.102179 47 H 2.685131 4.464752 4.392196 9.447973 5.588144 48 H 3.436935 5.698756 5.407205 10.257766 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031822 9.070825 9.025837 7.925233 6.718589 27 C 8.702350 9.609267 9.365981 8.151936 7.069597 28 C 10.082453 10.990680 10.724891 9.489892 8.430610 29 C 10.839059 11.846241 11.706688 10.527069 9.387258 30 C 10.316600 11.422688 11.445185 10.360507 9.133013 31 C 8.963084 10.091947 10.173924 9.140504 7.882365 32 H 7.932028 8.370563 8.093678 7.335706 6.839956 33 H 9.088237 10.046390 10.107015 9.216782 8.168281 34 H 5.105092 5.995789 5.839289 4.726796 3.539110 35 H 6.797044 8.065451 8.393846 7.543035 6.170832 36 H 2.929241 4.246301 5.260325 5.271273 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140580 1.082823 41 H 8.263752 9.056423 8.681528 7.414574 6.433134 42 H 11.915773 12.912215 12.744278 11.544230 10.425872 43 H 11.040885 12.199056 12.305124 11.267120 10.007136 44 H 7.076795 8.229009 8.539966 7.771976 6.543484 45 H 5.409911 6.503090 6.797967 6.086266 4.904946 46 H 6.455297 7.445002 7.325328 6.172293 4.940631 47 H 6.782596 7.941480 8.097265 7.135690 5.821635 48 H 7.837343 8.942422 8.944946 7.838017 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626307 5.613463 6.430378 7.190237 7.201220 33 H 3.165544 3.688737 4.093394 4.082919 3.606010 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989144 5.046243 4.094208 36 H 7.308991 8.318913 9.601050 10.029752 9.215687 37 H 8.331527 9.142533 10.508402 11.151093 10.504476 38 H 10.046113 10.630307 12.013470 12.838999 12.368961 39 H 8.149200 8.191949 9.477371 10.607119 10.581937 40 H 5.905003 6.139368 7.478324 8.484660 8.322854 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920362 4.975482 4.040182 45 H 3.461002 4.488552 5.708031 6.129183 5.423438 46 H 3.319641 3.649070 4.727850 5.433583 5.217391 47 H 4.007879 4.724289 5.633894 5.957083 5.405073 48 H 2.671973 3.194768 3.927388 4.236573 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466823 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434595 5.023633 4.981183 0.000000 35 H 2.827907 7.126651 4.780188 3.483849 0.000000 36 H 7.860913 8.795534 8.574444 5.230534 5.211480 37 H 9.129051 8.393127 9.261659 5.632872 6.806445 38 H 11.022795 9.123245 10.880917 7.017991 8.931542 39 H 9.437742 7.382252 9.493465 5.012840 8.081816 40 H 7.130776 6.479393 7.590690 2.756829 5.632947 41 H 3.363415 5.279274 4.251917 3.182749 4.521280 42 H 3.383811 7.968600 4.847266 6.933354 6.052419 43 H 2.132497 7.987006 4.103281 6.554115 4.562708 44 H 2.800019 5.158783 2.677949 3.644745 2.561290 45 H 4.098950 4.602362 3.784040 2.559302 3.028777 46 H 4.242227 7.415057 6.259004 2.653789 3.060115 47 H 4.428847 8.596131 6.840317 3.881965 2.514163 48 H 3.069511 7.887978 5.750341 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708599 2.455975 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744362 4.292301 4.950952 2.470217 0.000000 41 H 8.221486 8.815207 10.099824 7.351958 5.456943 42 H 11.091020 12.233348 13.910162 11.583271 9.503016 43 H 9.723184 11.144947 13.113457 11.541382 9.239356 44 H 6.056294 7.087346 9.032843 8.286859 6.107826 45 H 4.864594 5.513123 7.318918 6.656144 4.598768 46 H 5.799022 6.885489 8.468974 6.399557 4.061863 47 H 5.351719 6.963019 8.869600 7.555376 5.164394 48 H 6.691920 8.110871 9.929647 8.105666 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974589 4.513881 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490853 6.387302 6.050753 4.763297 4.411549 47 H 4.893557 6.870195 5.983269 4.909131 4.829103 48 H 3.557956 5.131636 4.544972 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514095334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000019 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000053 0.000000772 0.000000229 2 9 0.000000328 0.000001095 0.000000675 3 9 -0.000000436 0.000000429 -0.000000024 4 8 -0.000000261 0.000000065 -0.000000061 5 7 0.000000794 -0.000000044 0.000000348 6 7 0.000000696 -0.000000580 0.000000214 7 7 0.000000916 -0.000000386 0.000000341 8 7 -0.000000128 -0.000000123 0.000000107 9 7 -0.000000510 -0.000002120 -0.000001131 10 6 0.000000891 -0.000000983 0.000000448 11 6 0.000001055 -0.000000069 0.000000411 12 6 0.000000386 0.000000114 0.000000434 13 6 0.000000278 0.000000428 0.000000061 14 6 -0.000000302 0.000000461 0.000000127 15 6 -0.000000429 0.000000862 -0.000000077 16 6 -0.000000396 0.000000581 0.000000026 17 6 -0.000000033 0.000000217 0.000000097 18 6 -0.000000070 -0.000000008 -0.000000335 19 6 -0.000000195 -0.000001837 -0.000000821 20 6 -0.000000239 -0.000000526 -0.000000263 21 6 -0.000000098 -0.000000635 -0.000000476 22 6 -0.000000189 -0.000001092 -0.000000442 23 6 -0.000000517 -0.000001286 -0.000000771 24 6 -0.000000424 -0.000001189 -0.000000903 25 6 -0.000000564 -0.000000718 -0.000000557 26 6 -0.000000029 0.000000531 0.000000265 27 6 -0.000000254 0.000000444 0.000000021 28 6 -0.000000036 0.000000508 0.000000080 29 6 -0.000000094 0.000000958 0.000000403 30 6 0.000000133 0.000001164 0.000000458 31 6 0.000000238 0.000000862 0.000000593 32 1 0.000001001 -0.000001120 0.000000175 33 1 0.000000929 0.000000149 0.000000709 34 1 -0.000000164 -0.000000165 -0.000000169 35 1 -0.000000033 0.000000904 0.000000327 36 1 -0.000000040 0.000000241 0.000000077 37 1 0.000000065 -0.000000491 -0.000000179 38 1 -0.000000024 -0.000001237 -0.000000523 39 1 -0.000000648 -0.000001369 -0.000000911 40 1 -0.000000568 -0.000000605 -0.000000571 41 1 -0.000000274 0.000000071 -0.000000158 42 1 -0.000000050 0.000001107 0.000000379 43 1 0.000000288 0.000001426 0.000000720 44 1 0.000000664 0.000000464 0.000000625 45 1 0.000000573 0.000000061 0.000000333 46 1 -0.000000833 0.000000560 -0.000000287 47 1 -0.000000802 0.000001050 -0.000000060 48 1 -0.000000648 0.000001059 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000047 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 16 115 DE= -9.09D-13 DEPred=-1.35D-11 R= 6.72D-02 Trust test= 6.72D-02 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.89522034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.034455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926468 6.673688 2 9 0 -1.989197 10.819236 2.821676 3 9 0 2.367832 9.375976 -0.054673 4 8 0 1.084463 8.418393 4.470091 5 7 0 1.125811 11.197571 5.089225 6 7 0 2.143328 10.918565 5.935432 7 7 0 2.701993 12.623238 4.566719 8 7 0 -0.492365 7.381509 6.489987 9 7 0 3.769336 4.254636 11.990033 10 6 0 3.060281 11.796746 5.583450 11 6 0 1.480079 12.213182 4.284122 12 6 0 -0.101827 10.427962 5.115947 13 6 0 -0.055074 9.191359 4.179761 14 6 0 -1.351203 8.339290 4.373914 15 6 0 -1.368993 7.117964 3.444001 16 6 0 -1.478375 7.879593 5.803379 17 6 0 -2.193853 7.228686 8.034188 18 6 0 -0.874546 7.012722 7.765498 19 6 0 2.985401 4.722442 11.278564 20 6 0 0.121008 6.429781 8.682258 21 6 0 -0.114451 6.371351 10.060179 22 6 0 0.818236 5.810027 10.914141 23 6 0 2.013886 5.301791 10.397212 24 6 0 2.264385 5.361776 9.023725 25 6 0 1.322445 5.922277 8.177949 26 6 0 0.069887 9.649342 2.730046 27 6 0 1.179064 9.294869 1.966316 28 6 0 1.283554 9.734267 0.658473 29 6 0 0.320786 10.524752 0.057935 30 6 0 -0.791022 10.885628 0.808386 31 6 0 -0.892836 10.445717 2.114713 32 1 0 4.018864 11.848149 6.080610 33 1 0 0.824946 12.618489 3.526669 34 1 0 0.912621 7.973328 5.323020 35 1 0 -2.207691 8.974822 4.140711 36 1 0 -2.744116 7.002905 8.934804 37 1 0 -1.027520 6.782152 10.475305 38 1 0 0.628914 5.770839 11.980394 39 1 0 3.191633 4.967546 8.624550 40 1 0 1.511184 5.963417 7.112495 41 1 0 1.954056 8.677409 2.399055 42 1 0 0.441171 10.847247 -0.969015 43 1 0 -1.579472 11.502588 0.394509 44 1 0 -0.929778 11.081037 4.841453 45 1 0 -0.239969 10.104701 6.146940 46 1 0 -0.486891 6.499183 3.616913 47 1 0 -2.259998 6.514162 3.627463 48 1 0 -1.377276 7.427918 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917721 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647795 4.234231 4.799738 0.000000 5 N 5.482013 3.871458 5.596473 2.847607 0.000000 6 N 5.977154 5.175240 6.189616 3.085333 1.352499 7 N 7.665642 5.320420 5.658059 4.506268 2.188582 8 N 2.551362 5.245472 7.415605 2.764325 4.375267 9 N 9.342020 12.661495 13.163102 9.005273 10.139711 10 C 7.254607 5.837821 6.174791 4.068991 2.084573 11 C 6.630311 4.014687 5.259561 3.819885 1.343563 12 C 4.117863 2.996488 5.825907 2.421318 1.449174 13 C 4.045185 2.869705 4.882108 1.407236 2.499300 14 C 2.847117 2.994430 5.875229 2.438848 3.849290 15 C 3.697794 3.804123 5.594926 2.960308 5.057074 16 C 1.734565 4.218174 7.165838 2.938724 4.277940 17 C 1.718387 6.332789 9.531500 4.986537 5.953573 18 C 2.540037 6.338247 8.789372 4.083299 5.355075 19 C 8.187406 11.551471 12.266989 7.976773 9.148404 20 C 3.984808 7.620151 9.490113 4.756592 6.054035 21 C 4.699682 8.700246 10.839729 6.072632 7.038540 22 C 6.072288 9.922795 11.637530 6.957027 7.940396 23 C 6.758192 10.190958 11.223464 6.760754 7.982708 24 C 6.291552 9.292053 9.926823 5.609876 7.129738 25 C 4.977348 7.977270 8.988711 4.476096 6.116176 26 C 5.273580 2.369995 3.620765 2.360585 3.012924 27 C 6.427567 3.618454 2.346091 2.654440 3.657276 28 C 7.590282 4.070320 1.346332 4.037276 4.668801 29 C 7.835925 3.614001 2.350057 4.948442 5.139516 30 C 6.923985 2.343793 3.605867 4.797164 4.700759 31 C 5.610621 1.356952 4.059869 3.683418 3.672593 32 H 8.042909 6.912027 6.817569 4.792463 3.126637 33 H 6.810412 3.413756 5.071528 4.312562 2.133332 34 H 4.118734 4.772470 5.744966 0.977292 3.239730 35 H 2.847543 2.278038 6.220738 3.355054 4.117344 36 H 2.453639 7.246007 10.610097 6.049404 6.881863 37 H 4.423391 8.706372 11.363836 6.572698 7.289899 38 H 6.768912 10.780674 12.683204 7.976322 8.785473 39 H 7.115216 9.734302 9.769432 5.797244 7.455157 40 H 4.919299 7.364970 7.984215 3.631982 5.624811 41 H 6.569798 4.507247 2.584567 2.261078 3.778123 42 H 8.867529 4.502978 2.590885 5.991413 6.106859 43 H 7.360217 2.554600 4.506157 5.763608 5.426964 44 H 4.183765 2.295737 6.144389 3.359278 2.073744 45 H 3.538270 3.824624 6.766954 2.722054 2.044133 46 H 4.193683 4.642432 5.468631 2.623059 5.181057 47 H 3.433616 4.388198 6.570001 3.939739 5.961104 48 H 4.592899 3.472059 4.882125 3.366866 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445805 6.432621 0.000000 9 N 9.149319 11.237362 7.628233 0.000000 10 C 1.317533 1.358382 5.739113 9.921213 0.000000 11 C 2.200627 1.319500 5.665814 11.311950 2.087753 12 C 2.439871 3.603095 3.364727 10.017431 3.477219 13 C 3.301302 4.419157 2.967141 9.999885 4.296954 14 C 4.615490 5.900659 2.476431 10.045376 5.733948 15 C 5.743535 6.938405 3.180560 10.374764 6.788719 16 C 4.729643 6.442590 1.300667 8.885577 5.999320 17 C 6.068865 8.068075 2.302819 7.749407 7.381003 18 C 5.264249 7.382527 1.381664 6.857067 6.567425 19 C 8.224967 10.370716 6.488140 1.157405 9.082164 20 C 5.637731 7.871344 2.467400 5.383580 6.859026 21 C 6.541274 8.786157 3.729546 4.825829 7.717184 22 C 7.255383 9.500429 4.874461 3.505107 8.323691 23 C 7.174426 9.384654 5.086544 2.591374 8.151790 24 C 6.358469 8.531427 4.254271 3.505655 7.340149 25 C 5.537655 7.736085 2.876127 4.827038 6.652885 26 C 4.023007 4.375546 4.426777 11.337378 4.657865 27 C 4.395461 4.489927 5.188277 11.514702 4.783516 28 C 5.476137 5.062856 6.534211 12.830032 5.627253 29 C 6.166176 5.513885 7.205032 13.913368 6.297152 30 C 5.907461 5.417150 6.681963 13.776652 6.201928 31 C 4.903038 4.865874 5.356564 12.553378 5.429968 32 H 2.098294 2.150995 6.361577 9.625226 1.081061 33 H 3.229553 2.145934 6.159750 12.257732 3.146797 34 H 3.250248 5.039395 1.919908 8.150985 4.393038 35 H 5.092203 6.131673 3.316638 10.936950 6.147868 36 H 6.943755 8.962612 3.345273 7.701459 8.240358 37 H 6.911920 9.107082 4.065512 5.629615 8.110888 38 H 8.082951 10.306096 5.830617 3.487294 9.118332 39 H 6.613995 8.678442 4.894428 3.488332 7.476865 40 H 5.132112 7.228569 2.532333 5.639996 6.226186 41 H 4.191011 4.563742 4.939641 10.716484 4.592860 42 H 7.111527 6.237773 8.277653 14.915634 7.120118 43 H 6.700907 6.082280 7.437738 14.683281 6.966990 44 H 3.266063 3.955202 4.073758 10.944571 4.121088 45 H 2.527294 4.182735 2.756295 9.189097 3.751291 46 H 5.641323 6.969588 3.005508 9.657256 6.671871 47 H 6.641895 7.926182 3.474314 10.554189 7.748351 48 H 6.090521 6.952424 4.187076 11.338835 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799090 2.544426 1.563224 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976849 2.526391 1.506938 2.481674 17 C 7.239197 4.809166 4.825254 3.916773 4.665026 18 C 6.686481 4.391023 4.274986 3.672850 4.350964 19 C 10.358542 8.947725 8.922372 8.919748 9.277911 20 C 7.391779 5.362246 5.284865 4.937150 5.489356 21 C 8.368534 6.395443 6.521909 6.142959 6.775331 22 C 9.240974 7.469331 7.586037 7.340177 7.892887 23 C 9.242410 7.658044 7.620107 7.538590 7.942889 24 C 8.367840 6.821726 6.596180 6.599910 6.886142 25 C 7.400150 5.630773 5.345088 5.240326 5.575282 26 C 3.313166 2.515603 1.525463 2.537329 2.997997 27 C 3.738902 3.583958 2.536365 3.621037 3.662657 28 C 4.396473 4.719064 3.806066 4.763655 4.651904 29 C 4.696319 5.076559 4.348408 5.118542 5.091856 30 C 4.359018 4.386288 3.844260 4.417084 4.634200 31 C 3.668923 3.103774 2.557280 3.122680 3.614924 32 H 3.131461 4.464035 5.221947 6.637961 7.639068 33 H 1.080374 2.860615 3.598080 4.874935 5.922497 34 H 4.402009 2.664060 1.930564 2.481860 3.077032 35 H 4.909908 2.738131 2.163833 1.091722 2.153310 36 H 8.162087 5.770301 5.884787 4.952559 5.661547 37 H 8.609001 6.547638 6.810566 6.305270 7.047596 38 H 10.072779 8.327270 8.545038 8.268998 8.869970 39 H 8.617888 7.278278 6.938146 7.076293 7.229225 40 H 6.860046 5.149774 4.633973 4.619292 4.804815 41 H 4.034826 3.830482 2.733434 3.865117 3.816600 42 H 5.526351 6.123512 5.431216 6.168415 6.054664 43 H 4.999488 5.062630 4.689744 5.088637 5.344963 44 H 2.720254 1.089659 2.184909 2.813072 4.225131 45 H 3.297628 1.089279 2.176735 2.737725 4.183440 46 H 6.079796 4.222639 2.784075 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171218 1.091845 48 H 5.884014 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717566 3.027140 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771728 2.451989 2.418993 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542408 4.933601 3.763196 2.452123 2.418946 25 C 4.161041 3.753894 2.487157 3.717370 1.398334 26 C 3.869690 6.254441 5.761901 10.288427 6.767349 27 C 4.877298 7.243256 6.561708 10.530332 7.377810 28 C 6.126836 8.530620 7.910373 11.865960 8.755128 29 C 6.576015 8.989331 8.553929 12.910054 9.549222 30 C 5.870149 8.219086 7.962901 12.722848 9.093087 31 C 4.531457 6.861642 6.611896 11.479232 7.764552 32 H 6.785715 7.984595 7.082772 8.880454 7.163837 33 H 5.739845 7.647277 7.230530 11.274174 8.085526 34 H 2.440573 4.189882 3.175284 7.094588 3.780697 35 H 2.120352 4.267124 4.331997 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742039 2.723898 4.581612 2.158310 38 H 6.858792 5.066149 4.644137 2.672964 3.401452 39 H 6.184497 5.870668 4.631903 2.673274 3.401500 40 H 3.784572 4.022154 2.686849 4.590148 2.148078 41 H 4.899746 7.145535 6.290539 9.775025 6.920299 42 H 7.639171 10.054601 9.629455 13.928012 10.619020 43 H 6.510928 8.775443 8.659521 13.611432 9.864673 44 H 3.387551 5.160625 5.010417 9.858842 6.122917 45 H 2.569589 3.956113 3.547217 8.105879 4.479193 46 H 2.769332 4.791473 4.198185 8.597355 5.102164 47 H 2.685134 4.464767 4.392195 9.447953 5.588136 48 H 3.436935 5.698763 5.407201 10.257746 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031816 9.070821 9.025839 7.925242 6.718598 27 C 8.702342 9.609261 9.365981 8.151943 7.069605 28 C 10.082445 10.990674 10.724890 9.489898 8.430617 29 C 10.839053 11.846236 11.706689 10.527075 9.387264 30 C 10.316595 11.422685 11.445188 10.360514 9.133020 31 C 8.963079 10.091944 10.173928 9.140513 7.882374 32 H 7.931998 8.370542 8.093689 7.335746 6.839990 33 H 9.088232 10.046390 10.107027 9.216805 8.168302 34 H 5.105084 5.995783 5.839291 4.726806 3.539122 35 H 6.797045 8.065452 8.393847 7.543037 6.170833 36 H 2.929244 4.246303 5.260324 5.271271 4.275220 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403526 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263743 9.056415 8.681526 7.414580 6.433141 42 H 11.915766 12.912210 12.744278 11.544235 10.425877 43 H 11.040881 12.199054 12.305127 11.267128 10.007143 44 H 7.076794 8.229012 8.539983 7.772003 6.543510 45 H 5.409907 6.503093 6.797986 6.086298 4.904977 46 H 6.455287 7.444987 7.325304 6.172263 4.940604 47 H 6.782596 7.941474 8.097248 7.135663 5.821610 48 H 7.837336 8.942411 8.944928 7.837994 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626318 5.613477 6.430396 7.190256 7.201236 33 H 3.165525 3.688706 4.093361 4.082894 3.605998 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037392 4.989141 5.046240 4.094206 36 H 7.308985 8.318910 9.601048 10.029747 9.215681 37 H 8.331514 9.142519 10.508389 11.151080 10.504465 38 H 10.046106 10.630297 12.013459 12.838990 12.368955 39 H 8.149215 8.191962 9.477383 10.607130 10.581950 40 H 5.905019 6.139384 7.478337 8.484671 8.322866 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987985 4.920361 4.975481 4.040182 45 H 3.461002 4.488552 5.708031 6.129183 5.423437 46 H 3.319644 3.649073 4.727855 5.433587 5.217396 47 H 4.007877 4.724287 5.633892 5.957081 5.405072 48 H 2.671970 3.194763 3.927385 4.236571 3.850394 31 32 33 34 35 31 C 0.000000 32 H 6.466835 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023637 4.981173 0.000000 35 H 2.827905 7.126655 4.780192 3.483848 0.000000 36 H 7.860906 8.795494 8.574433 5.230529 5.211481 37 H 9.129040 8.393072 9.261641 5.632858 6.806445 38 H 11.022789 9.123207 10.880910 7.017982 8.931543 39 H 9.437756 7.382320 9.493499 5.012856 8.081818 40 H 7.130790 6.479453 7.590721 2.756853 5.632948 41 H 3.363415 5.279287 4.251883 3.182749 4.521278 42 H 3.383811 7.968620 4.847242 6.933353 6.052416 43 H 2.132497 7.987022 4.103277 6.554115 4.562706 44 H 2.800020 5.158782 2.677960 3.644750 2.561297 45 H 4.098950 4.602355 3.784045 2.559308 3.028781 46 H 4.242232 7.415057 6.258990 2.653778 3.060115 47 H 4.428845 8.596131 6.840310 3.881958 2.514161 48 H 3.069512 7.887979 5.750326 3.754769 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708602 2.455976 0.000000 39 H 6.282680 4.951702 4.298197 0.000000 40 H 4.744357 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815192 10.099812 7.351971 5.456960 42 H 11.091016 12.233336 13.910153 11.583282 9.503027 43 H 9.723177 11.144937 13.113453 11.541395 9.239367 44 H 6.056278 7.087331 9.032840 8.286896 6.107861 45 H 4.864573 5.513103 7.318913 6.656185 4.598811 46 H 5.799031 6.885484 8.468962 6.399522 4.061828 47 H 5.351738 6.963029 8.869599 7.555342 5.164358 48 H 6.691930 8.110870 9.929639 8.105638 5.719857 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513881 0.000000 45 H 4.571384 7.186943 6.069499 1.770132 0.000000 46 H 3.490855 6.387307 6.050758 4.763301 4.411549 47 H 4.893555 6.870193 5.983268 4.909135 4.829105 48 H 3.557949 5.131635 4.544975 4.417828 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516321382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000012 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3099 757. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000118 0.000000644 0.000000297 2 9 0.000000396 0.000001111 0.000000641 3 9 -0.000000323 0.000000380 -0.000000104 4 8 -0.000000050 -0.000000088 -0.000000115 5 7 0.000000688 -0.000000276 0.000000382 6 7 0.000000594 -0.000000474 0.000000201 7 7 0.000001142 -0.000000507 0.000000603 8 7 -0.000000258 0.000000198 -0.000000233 9 7 -0.000000477 -0.000002073 -0.000001149 10 6 0.000001024 -0.000000757 0.000000077 11 6 0.000000824 -0.000000217 0.000000710 12 6 0.000000654 0.000000236 0.000000336 13 6 -0.000000113 0.000000250 0.000000222 14 6 -0.000000131 0.000000784 0.000000166 15 6 -0.000000701 0.000000845 -0.000000015 16 6 0.000000081 0.000000348 0.000000142 17 6 -0.000000201 0.000000271 0.000000044 18 6 -0.000000182 -0.000000068 -0.000000160 19 6 -0.000000555 -0.000001737 -0.000001034 20 6 -0.000000229 -0.000000513 -0.000000314 21 6 -0.000000120 -0.000000720 -0.000000248 22 6 -0.000000103 -0.000001127 -0.000000606 23 6 -0.000000256 -0.000001364 -0.000000770 24 6 -0.000000514 -0.000001148 -0.000000622 25 6 -0.000000318 -0.000000773 -0.000000578 26 6 -0.000000010 0.000000586 0.000000231 27 6 -0.000000049 0.000000318 -0.000000002 28 6 -0.000000297 0.000000629 0.000000133 29 6 -0.000000017 0.000000956 0.000000336 30 6 0.000000194 0.000001106 0.000000577 31 6 0.000000055 0.000001030 0.000000397 32 1 0.000001001 -0.000001147 0.000000171 33 1 0.000000897 0.000000263 0.000000621 34 1 -0.000000175 -0.000000149 -0.000000137 35 1 -0.000000017 0.000000963 0.000000364 36 1 -0.000000043 0.000000246 0.000000056 37 1 0.000000058 -0.000000537 -0.000000149 38 1 -0.000000079 -0.000001249 -0.000000504 39 1 -0.000000646 -0.000001314 -0.000000943 40 1 -0.000000514 -0.000000601 -0.000000593 41 1 -0.000000303 0.000000080 -0.000000146 42 1 -0.000000060 0.000001096 0.000000417 43 1 0.000000283 0.000001426 0.000000753 44 1 0.000000607 0.000000473 0.000000547 45 1 0.000000474 0.000000022 0.000000370 46 1 -0.000000723 0.000000535 -0.000000255 47 1 -0.000000752 0.000001039 -0.000000073 48 1 -0.000000641 0.000001004 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000059 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 DE= -1.00D-11 DEPred=-1.03D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-8.54354771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.417815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926417 6.673671 2 9 0 -1.989182 10.819260 2.821691 3 9 0 2.367814 9.375958 -0.054686 4 8 0 1.084457 8.418368 4.470079 5 7 0 1.125833 11.197552 5.089224 6 7 0 2.143369 10.918522 5.935402 7 7 0 2.702010 12.623225 4.566717 8 7 0 -0.492367 7.381519 6.489990 9 7 0 3.769348 4.254698 11.990057 10 6 0 3.060318 11.796705 5.583418 11 6 0 1.480087 12.213182 4.284139 12 6 0 -0.101808 10.427950 5.115952 13 6 0 -0.055073 9.191351 4.179759 14 6 0 -1.351210 8.339297 4.373916 15 6 0 -1.369025 7.117979 3.443993 16 6 0 -1.478380 7.879588 5.803377 17 6 0 -2.193869 7.228639 8.034171 18 6 0 -0.874553 7.012709 7.765494 19 6 0 2.985409 4.722490 11.278583 20 6 0 0.121004 6.429783 8.682259 21 6 0 -0.114481 6.371309 10.060174 22 6 0 0.818210 5.810000 10.914142 23 6 0 2.013890 5.301823 10.397225 24 6 0 2.264415 5.361851 9.023746 25 6 0 1.322471 5.922336 8.177963 26 6 0 0.069887 9.649341 2.730046 27 6 0 1.179055 9.294857 1.966309 28 6 0 1.283544 9.734260 0.658467 29 6 0 0.320783 10.524760 0.057937 30 6 0 -0.791016 10.885646 0.808396 31 6 0 -0.892830 10.445731 2.114721 32 1 0 4.018914 11.848092 6.080557 33 1 0 0.824938 12.618512 3.526712 34 1 0 0.912620 7.973315 5.323014 35 1 0 -2.207692 8.974844 4.140726 36 1 0 -2.744137 7.002837 8.934778 37 1 0 -1.027574 6.782064 10.475293 38 1 0 0.628866 5.770779 11.980390 39 1 0 3.191687 4.967666 8.624580 40 1 0 1.511232 5.963508 7.112515 41 1 0 1.954042 8.677386 2.399041 42 1 0 0.441167 10.847258 -0.969012 43 1 0 -1.579461 11.502618 0.394527 44 1 0 -0.929756 11.081032 4.841465 45 1 0 -0.239948 10.104684 6.146945 46 1 0 -0.486929 6.499187 3.616892 47 1 0 -2.260036 6.514185 3.627461 48 1 0 -1.377316 7.427940 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647804 4.234232 4.799737 0.000000 5 N 5.482056 3.871450 5.596475 2.847615 0.000000 6 N 5.977209 5.175232 6.189590 3.085325 1.352499 7 N 7.665686 5.320403 5.658074 4.506289 2.188582 8 N 2.551362 5.245468 7.415606 2.764322 4.375252 9 N 9.342021 12.661480 13.163109 9.005269 10.139669 10 C 7.254660 5.837806 6.174771 4.068994 2.084573 11 C 6.630348 4.014673 5.259592 3.819910 1.343563 12 C 4.117903 2.996487 5.825909 2.421321 1.449174 13 C 4.045201 2.869706 4.882109 1.407237 2.499301 14 C 2.847115 2.994432 5.875229 2.438847 3.849289 15 C 3.697764 3.804121 5.594926 2.960311 5.057076 16 C 1.734566 4.218180 7.165838 2.938725 4.277946 17 C 1.718386 6.332803 9.531502 4.986545 5.953604 18 C 2.540037 6.338250 8.789375 4.083303 5.355080 19 C 8.187407 11.551458 12.266996 7.976771 9.148367 20 C 3.984808 7.620148 9.490117 4.756593 6.054024 21 C 4.699681 8.700253 10.839746 6.072650 7.038562 22 C 6.072287 9.922796 11.637547 6.957041 7.940404 23 C 6.758193 10.190947 11.223470 6.760752 7.982678 24 C 6.291555 9.292033 9.926816 5.609856 7.129673 25 C 4.977351 7.977252 8.988701 4.476074 6.116116 26 C 5.273592 2.369995 3.620765 2.360584 3.012922 27 C 6.427573 3.618454 2.346091 2.654438 3.657278 28 C 7.590286 4.070319 1.346332 4.037275 4.668801 29 C 7.835933 3.614001 2.350057 4.948441 5.139513 30 C 6.923998 2.343793 3.605867 4.797163 4.700753 31 C 5.610637 1.356952 4.059869 3.683418 3.672588 32 H 8.042966 6.912012 6.817535 4.792461 3.126637 33 H 6.810439 3.413741 5.071591 4.312597 2.133333 34 H 4.118745 4.772470 5.744968 0.977292 3.239726 35 H 2.847545 2.278041 6.220742 3.355054 4.117338 36 H 2.453638 7.246024 10.610099 6.049414 6.881903 37 H 4.423389 8.706391 11.363864 6.572729 7.289954 38 H 6.768910 10.780682 12.683229 7.976344 8.785500 39 H 7.115219 9.734273 9.769414 5.797210 7.455063 40 H 4.919306 7.364943 7.984191 3.631934 5.624718 41 H 6.569802 4.507247 2.584567 2.261076 3.778128 42 H 8.867535 4.502978 2.590885 5.991413 6.106856 43 H 7.360232 2.554599 4.506157 5.763608 5.426957 44 H 4.183805 2.295734 6.144391 3.359279 2.073742 45 H 3.538317 3.824624 6.766955 2.722056 2.044135 46 H 4.193655 4.642428 5.468624 2.623059 5.181061 47 H 3.433568 4.388199 6.570003 3.939740 5.961105 48 H 4.592871 3.472054 4.882131 3.366873 5.264958 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432613 0.000000 9 N 9.149274 11.237324 7.628234 0.000000 10 C 1.317533 1.358382 5.739104 9.921170 0.000000 11 C 2.200627 1.319500 5.665803 11.311913 2.087752 12 C 2.439873 3.603094 3.364708 10.017396 3.477220 13 C 3.301295 4.419163 2.967135 9.999875 4.296951 14 C 4.615487 5.900661 2.476434 10.045381 5.733947 15 C 5.743532 6.938413 3.180579 10.374800 6.788719 16 C 4.729653 6.442599 1.300666 8.885578 5.999331 17 C 6.068913 8.068112 2.302819 7.749408 7.381050 18 C 5.264263 7.382538 1.381665 6.857067 6.567442 19 C 8.224927 10.370684 6.488142 1.157405 9.082128 20 C 5.637727 7.871341 2.467401 5.383580 6.859026 21 C 6.541313 8.786191 3.729549 4.825828 7.717229 22 C 7.255404 9.500449 4.874464 3.505107 8.323719 23 C 7.174395 9.384629 5.086545 2.591374 8.151763 24 C 6.358389 8.531363 4.254271 3.505655 7.340073 25 C 5.537583 7.736028 2.876126 4.827037 6.652818 26 C 4.022991 4.375548 4.426774 11.337372 4.657852 27 C 4.395439 4.489939 5.188276 11.514702 4.783501 28 C 5.476113 5.062863 6.534211 12.830033 5.627233 29 C 6.166154 5.513882 7.205032 13.913366 6.297129 30 C 5.907443 5.417138 6.681962 13.776645 6.201906 31 C 4.903023 4.865864 5.356561 12.553368 5.429951 32 H 2.098294 2.150995 6.361569 9.625181 1.081061 33 H 3.229553 2.145934 6.159741 12.257698 3.146797 34 H 3.250232 5.039402 1.919907 8.150980 4.393032 35 H 5.092198 6.131666 3.316635 10.936946 6.147861 36 H 6.943815 8.962658 3.345274 7.701460 8.240418 37 H 6.912002 9.107152 4.065517 5.629614 8.110975 38 H 8.082998 10.306138 5.830620 3.487294 9.118388 39 H 6.613874 8.678342 4.894426 3.488331 7.476744 40 H 5.131993 7.228476 2.532331 5.639995 6.226073 41 H 4.190989 4.563762 4.939642 10.716488 4.592849 42 H 7.111504 6.237769 8.277653 14.915633 7.120094 43 H 6.700890 6.082263 7.437735 14.683270 6.966967 44 H 3.266068 3.955195 4.073738 10.944532 4.121089 45 H 2.527307 4.182736 2.756271 9.189057 3.751300 46 H 5.641318 6.969601 3.005534 9.657304 6.671872 47 H 6.641893 7.926188 3.474334 10.554230 7.748351 48 H 6.090516 6.952433 4.187093 11.338873 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799092 2.544423 1.563222 0.000000 15 C 5.897829 3.918825 2.562556 1.535152 0.000000 16 C 5.462660 2.976852 2.526393 1.506939 2.481672 17 C 7.239224 4.809190 4.825265 3.916772 4.665013 18 C 6.686486 4.391023 4.274989 3.672852 4.350972 19 C 10.358509 8.947693 8.922363 8.919753 9.277945 20 C 7.391771 5.362232 5.284862 4.937153 5.489374 21 C 8.368555 6.395454 6.521921 6.142965 6.775341 22 C 9.240983 7.469331 7.586044 7.340183 7.892903 23 C 9.242384 7.658016 7.620100 7.538595 7.942920 24 C 8.367783 6.821673 6.596158 6.599913 6.886183 25 C 7.400098 5.630723 5.345065 5.240329 5.575319 26 C 3.313179 2.515603 1.525463 2.537329 2.997996 27 C 3.738928 3.583959 2.536365 3.621037 3.662658 28 C 4.396496 4.719065 3.806066 4.763655 4.651903 29 C 4.696332 5.076560 4.348409 5.118543 5.091855 30 C 4.359019 4.386289 3.844260 4.417085 4.634197 31 C 3.668922 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221941 6.637959 7.639066 33 H 1.080374 2.860612 3.598100 4.874941 5.922515 34 H 4.402017 2.664052 1.930563 2.481866 3.077048 35 H 4.909900 2.738125 2.163832 1.091723 2.153310 36 H 8.162121 5.770332 5.884800 4.952559 5.661529 37 H 8.609053 6.547676 6.810592 6.305277 7.047595 38 H 10.072806 8.327283 8.545053 8.269005 8.869982 39 H 8.617802 7.278206 6.938112 7.076295 7.229275 40 H 6.859964 5.149699 4.633933 4.619294 4.804866 41 H 4.034859 3.830483 2.733434 3.865117 3.816602 42 H 5.526364 6.123513 5.431217 6.168416 6.054662 43 H 4.999481 5.062630 4.689744 5.088638 5.344959 44 H 2.720242 1.089659 2.184907 2.813065 4.225124 45 H 3.297624 1.089279 2.176735 2.737723 4.183440 46 H 6.079811 4.222638 2.784073 2.169349 1.091280 47 H 6.848234 4.710743 3.511995 2.171219 1.091845 48 H 5.884027 4.244481 2.834346 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288422 6.767349 27 C 4.877298 7.243261 6.561712 10.530333 7.377812 28 C 6.126837 8.530624 7.910376 11.865962 8.755130 29 C 6.576017 8.989338 8.553933 12.910053 9.549224 30 C 5.870152 8.219095 7.962904 12.722842 9.093086 31 C 4.531461 6.861652 6.611899 11.479224 7.764551 32 H 6.785727 7.984649 7.082794 8.880418 7.163842 33 H 5.739850 7.647294 7.230531 11.274143 8.085515 34 H 2.440576 4.189891 3.175289 7.094584 3.780698 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205145 6.597053 2.932779 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672964 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401501 40 H 3.784572 4.022161 2.686852 4.590147 2.148079 41 H 4.899746 7.145539 6.290542 9.775029 6.920302 42 H 7.639173 10.054607 9.629459 13.928012 10.619022 43 H 6.510931 8.775452 8.659523 13.611424 9.864672 44 H 3.387552 5.160648 5.010414 9.858806 6.122901 45 H 2.569593 3.956143 3.547216 8.105841 4.479175 46 H 2.769332 4.791462 4.198197 8.597401 5.102190 47 H 2.685129 4.464741 4.392198 9.447991 5.588153 48 H 3.436934 5.698751 5.407208 10.257782 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070830 9.025835 7.925224 6.718581 27 C 8.702358 9.609274 9.365982 8.151930 7.069591 28 C 10.082460 10.990687 10.724892 9.489887 8.430605 29 C 10.839066 11.846247 11.706689 10.527063 9.387252 30 C 10.316605 11.422692 11.445183 10.360499 9.133005 31 C 8.963089 10.091950 10.173922 9.140495 7.882357 32 H 7.932053 8.370580 8.093663 7.335663 6.839919 33 H 9.088244 10.046392 10.107002 9.216757 8.168258 34 H 5.105100 5.995795 5.839288 4.726786 3.539099 35 H 6.797043 8.065450 8.393845 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867327 3.388188 2.140579 1.082823 41 H 8.263761 9.056432 8.681530 7.414568 6.433127 42 H 11.915780 12.912221 12.744279 11.544225 10.425867 43 H 11.040889 12.199058 12.305121 11.267112 10.007129 44 H 7.076799 8.229007 8.539952 7.771952 6.543461 45 H 5.409917 6.503090 6.797952 6.086238 4.904918 46 H 6.455305 7.445014 7.325346 6.172317 4.940654 47 H 6.782597 7.941485 8.097282 7.135714 5.821658 48 H 7.837348 8.942430 8.944960 7.838035 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626299 5.613452 6.430365 7.190224 7.201209 33 H 3.165558 3.688759 4.093416 4.082936 3.606019 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037395 4.989145 5.046245 4.094210 36 H 7.308996 8.318916 9.601052 10.029755 9.215692 37 H 8.331539 9.142546 10.508415 11.151104 10.504486 38 H 10.046122 10.630318 12.013481 12.839008 12.368968 39 H 8.149186 8.191937 9.477361 10.607108 10.581925 40 H 5.904987 6.139353 7.478311 8.484648 8.322842 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319639 3.649067 4.727847 5.433579 5.217388 47 H 4.007879 4.724289 5.633894 5.957082 5.405073 48 H 2.671973 3.194770 3.927389 4.236572 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466814 0.000000 33 H 3.108926 4.161388 0.000000 34 H 4.434595 5.023627 4.981189 0.000000 35 H 2.827909 7.126649 4.780186 3.483850 0.000000 36 H 7.860918 8.795563 8.574455 5.230539 5.211480 37 H 9.129062 8.393175 9.261679 5.632886 6.806446 38 H 11.022801 9.123277 10.880927 7.018000 8.931541 39 H 9.437729 7.382182 9.493429 5.012824 8.081814 40 H 7.130762 6.479331 7.590656 2.756805 5.632945 41 H 3.363415 5.279265 4.251940 3.182750 4.521281 42 H 3.383811 7.968586 4.847283 6.933354 6.052421 43 H 2.132496 7.986995 4.103283 6.554116 4.562710 44 H 2.800018 5.158784 2.677941 3.644742 2.561286 45 H 4.098950 4.602366 3.784036 2.559299 3.028774 46 H 4.242225 7.415055 6.259014 2.653797 3.060115 47 H 4.428847 8.596129 6.840322 3.881971 2.514164 48 H 3.069510 7.887974 5.750350 3.754788 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950952 2.470217 0.000000 41 H 8.221488 8.815221 10.099837 7.351947 5.456927 42 H 11.091022 12.233360 13.910171 11.583262 9.503006 43 H 9.723188 11.144956 13.113463 11.541370 9.239344 44 H 6.056308 7.087363 9.032848 8.286826 6.107793 45 H 4.864611 5.513144 7.318925 6.656106 4.598728 46 H 5.799015 6.885491 8.468983 6.399587 4.061894 47 H 5.351705 6.963011 8.869601 7.555408 5.164427 48 H 6.691912 8.110871 9.929653 8.105689 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974589 4.513880 0.000000 45 H 4.571385 7.186944 6.069500 1.770132 0.000000 46 H 3.490852 6.387299 6.050750 4.763295 4.411550 47 H 4.893557 6.870194 5.983269 4.909128 4.829103 48 H 3.557958 5.131635 4.544970 4.417822 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513338986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000019 -0.000019 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2095 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000175 0.000000746 0.000000192 2 9 0.000000291 0.000001095 0.000000693 3 9 -0.000000560 0.000000466 0.000000058 4 8 -0.000000359 0.000000172 -0.000000076 5 7 0.000000816 -0.000000144 0.000000468 6 7 0.000000633 -0.000000748 0.000000018 7 7 0.000000970 -0.000000564 0.000000265 8 7 0.000000023 -0.000000244 0.000000231 9 7 -0.000000413 -0.000002191 -0.000001025 10 6 0.000000815 -0.000000725 0.000000586 11 6 0.000001140 0.000000098 0.000000370 12 6 0.000000360 0.000000269 0.000000535 13 6 0.000000460 0.000000376 0.000000076 14 6 -0.000000333 0.000000362 0.000000123 15 6 -0.000000357 0.000000848 -0.000000102 16 6 -0.000000721 0.000000725 -0.000000001 17 6 -0.000000020 0.000000201 0.000000125 18 6 -0.000000096 0.000000034 -0.000000450 19 6 -0.000000433 -0.000001661 -0.000001064 20 6 -0.000000227 -0.000000543 -0.000000237 21 6 -0.000000090 -0.000000650 -0.000000432 22 6 -0.000000069 -0.000001159 -0.000000467 23 6 -0.000000457 -0.000001331 -0.000000716 24 6 -0.000000418 -0.000001201 -0.000000755 25 6 -0.000000549 -0.000000729 -0.000000562 26 6 -0.000000025 0.000000512 0.000000261 27 6 -0.000000321 0.000000457 0.000000049 28 6 0.000000147 0.000000466 -0.000000082 29 6 -0.000000144 0.000000959 0.000000489 30 6 0.000000124 0.000001169 0.000000455 31 6 0.000000268 0.000000851 0.000000558 32 1 0.000000984 -0.000001139 0.000000174 33 1 0.000000907 0.000000117 0.000000685 34 1 -0.000000175 -0.000000150 -0.000000185 35 1 -0.000000029 0.000000887 0.000000311 36 1 -0.000000035 0.000000229 0.000000073 37 1 0.000000044 -0.000000477 -0.000000200 38 1 -0.000000026 -0.000001234 -0.000000560 39 1 -0.000000677 -0.000001352 -0.000000913 40 1 -0.000000592 -0.000000590 -0.000000586 41 1 -0.000000265 0.000000060 -0.000000138 42 1 -0.000000037 0.000001108 0.000000367 43 1 0.000000301 0.000001427 0.000000712 44 1 0.000000679 0.000000451 0.000000671 45 1 0.000000614 0.000000040 0.000000309 46 1 -0.000000860 0.000000570 -0.000000297 47 1 -0.000000813 0.000001054 -0.000000057 48 1 -0.000000647 0.000001084 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002191 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000070 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= 8.19D-12 DEPred=-3.42D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.99345069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818167D-03 Quartic linear search produced a step of -0.64706. Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 -0.00000 0.00000 2.07462 A74 2.14055 -0.00000 -0.00000 0.00000 -0.00000 2.14055 A75 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 A76 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 -0.00000 0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 -0.00000 0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 -0.00000 0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 0.00000 0.00000 -0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 0.00000 0.00000 -0.00000 0.00000 -3.11455 D5 1.27111 0.00000 0.00001 0.00000 0.00001 1.27113 D6 -0.83632 -0.00000 0.00001 0.00000 0.00001 -0.83631 D7 -2.93515 0.00000 0.00001 0.00000 0.00001 -2.93514 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 -0.00000 0.00000 0.00000 -3.11614 D13 0.03453 -0.00000 -0.00000 0.00000 0.00000 0.03453 D14 -1.55919 -0.00000 -0.00002 -0.00001 -0.00002 -1.55921 D15 2.58165 -0.00000 -0.00002 -0.00001 -0.00002 2.58162 D16 0.54203 -0.00000 -0.00002 -0.00001 -0.00003 0.54200 D17 1.55273 -0.00000 -0.00002 -0.00001 -0.00003 1.55271 D18 -0.58961 -0.00000 -0.00002 -0.00001 -0.00003 -0.58964 D19 -2.62923 -0.00000 -0.00002 -0.00001 -0.00003 -2.62926 D20 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D22 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 -0.00000 -0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 -0.00000 0.00000 0.00000 0.00131 D25 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 -0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 -0.00000 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0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.363766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978074 7.926451 6.673682 2 9 0 -1.989194 10.819247 2.821682 3 9 0 2.367820 9.375970 -0.054681 4 8 0 1.084461 8.418387 4.470086 5 7 0 1.125819 11.197563 5.089227 6 7 0 2.143337 10.918550 5.935431 7 7 0 2.702008 12.623221 4.566718 8 7 0 -0.492366 7.381512 6.489987 9 7 0 3.769342 4.254663 11.990043 10 6 0 3.060294 11.796725 5.583447 11 6 0 1.480091 12.213173 4.284125 12 6 0 -0.101822 10.427959 5.115948 13 6 0 -0.055075 9.191358 4.179759 14 6 0 -1.351205 8.339292 4.373914 15 6 0 -1.369001 7.117968 3.443999 16 6 0 -1.478377 7.879592 5.803378 17 6 0 -2.193859 7.228669 8.034181 18 6 0 -0.874548 7.012717 7.765496 19 6 0 2.985405 4.722463 11.278571 20 6 0 0.121006 6.429782 8.682258 21 6 0 -0.114463 6.371334 10.060177 22 6 0 0.818225 5.810016 10.914141 23 6 0 2.013888 5.301805 10.397217 24 6 0 2.264397 5.361807 9.023733 25 6 0 1.322456 5.922302 8.177954 26 6 0 0.069885 9.649344 2.730045 27 6 0 1.179057 9.294866 1.966311 28 6 0 1.283546 9.734266 0.658469 29 6 0 0.320781 10.524757 0.057935 30 6 0 -0.791023 10.885637 0.808390 31 6 0 -0.892836 10.445725 2.114716 32 1 0 4.018880 11.848123 6.080603 33 1 0 0.824957 12.618485 3.526675 34 1 0 0.912620 7.973324 5.323016 35 1 0 -2.207693 8.974828 4.140714 36 1 0 -2.744124 7.002880 8.934794 37 1 0 -1.027542 6.782116 10.475300 38 1 0 0.628894 5.770814 11.980392 39 1 0 3.191656 4.967597 8.624562 40 1 0 1.511205 5.963456 7.112503 41 1 0 1.954048 8.677401 2.399047 42 1 0 0.441164 10.847253 -0.969015 43 1 0 -1.579471 11.502602 0.394516 44 1 0 -0.929770 11.081038 4.841457 45 1 0 -0.239964 10.104695 6.146941 46 1 0 -0.486901 6.499185 3.616909 47 1 0 -2.260008 6.514169 3.627462 48 1 0 -1.377284 7.427923 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917728 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482026 3.871457 5.596477 2.847606 0.000000 6 N 5.977168 5.175240 6.189619 3.085332 1.352499 7 N 7.665656 5.320418 5.658061 4.506265 2.188582 8 N 2.551362 5.245472 7.415605 2.764325 4.375259 9 N 9.342020 12.661490 13.163108 9.005272 10.139691 10 C 7.254621 5.837819 6.174792 4.068987 2.084573 11 C 6.630325 4.014686 5.259565 3.819883 1.343563 12 C 4.117876 2.996487 5.825909 2.421319 1.449174 13 C 4.045190 2.869706 4.882109 1.407237 2.499300 14 C 2.847116 2.994432 5.875228 2.438847 3.849290 15 C 3.697784 3.804127 5.594923 2.960308 5.057074 16 C 1.734566 4.218176 7.165837 2.938725 4.277941 17 C 1.718387 6.332794 9.531501 4.986541 5.953582 18 C 2.540037 6.338249 8.789373 4.083302 5.355074 19 C 8.187407 11.551466 12.266994 7.976774 9.148386 20 C 3.984808 7.620150 9.490115 4.756594 6.054028 21 C 4.699681 8.700250 10.839737 6.072640 7.038546 22 C 6.072288 9.922796 11.637539 6.957034 7.940397 23 C 6.758192 10.190954 11.223469 6.760755 7.982693 24 C 6.291554 9.292046 9.926822 5.609870 7.129709 25 C 4.977349 7.977264 8.988709 4.476089 6.116149 26 C 5.273584 2.369995 3.620765 2.360585 3.012925 27 C 6.427569 3.618454 2.346091 2.654439 3.657279 28 C 7.590282 4.070319 1.346332 4.037276 4.668804 29 C 7.835927 3.614001 2.350057 4.948442 5.139519 30 C 6.923989 2.343793 3.605867 4.797164 4.700760 31 C 5.610626 1.356952 4.059869 3.683418 3.672594 32 H 8.042924 6.912026 6.817569 4.792459 3.126637 33 H 6.810425 3.413754 5.071532 4.312562 2.133332 34 H 4.118738 4.772470 5.744967 0.977292 3.239726 35 H 2.847544 2.278040 6.220737 3.355054 4.117344 36 H 2.453639 7.246013 10.610098 6.049408 6.881875 37 H 4.423390 8.706380 11.363848 6.572711 7.289919 38 H 6.768911 10.780678 12.683216 7.976332 8.785482 39 H 7.115218 9.734291 9.769427 5.797232 7.455116 40 H 4.919303 7.364960 7.984207 3.631965 5.624771 41 H 6.569799 4.507247 2.584567 2.261077 3.778127 42 H 8.867530 4.502978 2.590885 5.991413 6.106862 43 H 7.360222 2.554600 4.506157 5.763608 5.426965 44 H 4.183780 2.295736 6.144390 3.359279 2.073744 45 H 3.538284 3.824622 6.766956 2.722055 2.044134 46 H 4.193673 4.642435 5.468629 2.623057 5.181056 47 H 3.433601 4.388202 6.569998 3.939738 5.961104 48 H 4.592891 3.472064 4.882122 3.366866 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445796 6.432612 0.000000 9 N 9.149295 11.237336 7.628233 0.000000 10 C 1.317533 1.358382 5.739104 9.921185 0.000000 11 C 2.200627 1.319500 5.665806 11.311928 2.087752 12 C 2.439872 3.603095 3.364721 10.017418 3.477219 13 C 3.301302 4.419155 2.967140 9.999882 4.296953 14 C 4.615489 5.900658 2.476432 10.045378 5.733946 15 C 5.743534 6.938402 3.180564 10.374774 6.788716 16 C 4.729643 6.442590 1.300667 8.885577 5.999320 17 C 6.068875 8.068086 2.302819 7.749407 7.381014 18 C 5.264248 7.382526 1.381664 6.857067 6.567424 19 C 8.224945 10.370693 6.488140 1.157405 9.082139 20 C 5.637723 7.871336 2.467401 5.383580 6.859018 21 C 6.541282 8.786165 3.729547 4.825828 7.717193 22 C 7.255384 9.500431 4.874462 3.505107 8.323693 23 C 7.174407 9.384635 5.086544 2.591374 8.151769 24 C 6.358432 8.531391 4.254271 3.505655 7.340109 25 C 5.537622 7.736053 2.876127 4.827037 6.652849 26 C 4.023008 4.375544 4.426777 11.337377 4.657864 27 C 4.395463 4.489927 5.188277 11.514704 4.783516 28 C 5.476139 5.062856 6.534211 12.830034 5.627253 29 C 6.166178 5.513885 7.205033 13.913369 6.297152 30 C 5.907462 5.417149 6.681964 13.776651 6.201927 31 C 4.903038 4.865872 5.356564 12.553375 5.429967 32 H 2.098294 2.150995 6.361567 9.625194 1.081061 33 H 3.229553 2.145934 6.159744 12.257713 3.146797 34 H 3.250242 5.039389 1.919909 8.150984 4.393031 35 H 5.092203 6.131673 3.316638 10.936949 6.147867 36 H 6.943769 8.962626 3.345273 7.701460 8.240373 37 H 6.911944 9.107107 4.065514 5.629615 8.110915 38 H 8.082962 10.306107 5.830618 3.487294 9.118345 39 H 6.613944 8.678389 4.894427 3.488331 7.476807 40 H 5.132061 7.228521 2.532332 5.639995 6.226133 41 H 4.191013 4.563742 4.939642 10.716487 4.592860 42 H 7.111529 6.237773 8.277654 14.915635 7.120119 43 H 6.700907 6.082279 7.437738 14.683277 6.966988 44 H 3.266064 3.955202 4.073753 10.944557 4.121089 45 H 2.527296 4.182736 2.756286 9.189083 3.751293 46 H 5.641320 6.969584 3.005513 9.657269 6.671867 47 H 6.641894 7.926180 3.474320 10.554202 7.748348 48 H 6.090520 6.952422 4.187080 11.338845 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391017 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897817 3.918826 2.562555 1.535152 0.000000 16 C 5.462654 2.976850 2.526392 1.506938 2.481673 17 C 7.239207 4.809174 4.825258 3.916772 4.665021 18 C 6.686480 4.391023 4.274988 3.672851 4.350965 19 C 10.358523 8.947713 8.922369 8.919750 9.277921 20 C 7.391773 5.362242 5.284865 4.937151 5.489360 21 C 8.368540 6.395449 6.521915 6.142961 6.775333 22 C 9.240974 7.469332 7.586041 7.340179 7.892890 23 C 9.242394 7.658034 7.620105 7.538591 7.942898 24 C 8.367810 6.821706 6.596173 6.599911 6.886154 25 C 7.400123 5.630754 5.345080 5.240327 5.575293 26 C 3.313166 2.515603 1.525463 2.537329 2.997997 27 C 3.738904 3.583959 2.536365 3.621036 3.662655 28 C 4.396475 4.719065 3.806066 4.763654 4.651902 29 C 4.696321 5.076560 4.348409 5.118542 5.091856 30 C 4.359019 4.386289 3.844260 4.417085 4.634201 31 C 3.668923 3.103774 2.557281 3.122681 3.614926 32 H 3.131461 4.464035 5.221945 6.637958 7.639064 33 H 1.080374 2.860615 3.598080 4.874935 5.922497 34 H 4.402004 2.664057 1.930564 2.481861 3.077034 35 H 4.909908 2.738131 2.163833 1.091722 2.153310 36 H 8.162099 5.770312 5.884791 4.952559 5.661540 37 H 8.609022 6.547654 6.810578 6.305273 7.047594 38 H 10.072788 8.327276 8.545045 8.269001 8.869972 39 H 8.617844 7.278250 6.938133 7.076294 7.229241 40 H 6.860005 5.149745 4.633958 4.619292 4.804831 41 H 4.034828 3.830483 2.733434 3.865115 3.816596 42 H 5.526353 6.123513 5.431217 6.168415 6.054664 43 H 4.999488 5.062630 4.689744 5.088638 5.344965 44 H 2.720254 1.089659 2.184909 2.813072 4.225131 45 H 3.297629 1.089279 2.176735 2.737723 4.183439 46 H 6.079795 4.222638 2.784075 2.169349 1.091280 47 H 6.848226 4.710744 3.511995 2.171219 1.091845 48 H 5.884014 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027138 2.500932 3.716509 1.399115 22 C 5.973058 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254444 5.761903 10.288426 6.767350 27 C 4.877298 7.243257 6.561710 10.530334 7.377812 28 C 6.126836 8.530621 7.910375 11.865962 8.755130 29 C 6.576015 8.989333 8.553931 12.910055 9.549224 30 C 5.870150 8.219089 7.962902 12.722846 9.093088 31 C 4.531459 6.861645 6.611898 11.479230 7.764553 32 H 6.785714 7.984606 7.082771 8.880426 7.163829 33 H 5.739846 7.647286 7.230530 11.274157 8.085520 34 H 2.440574 4.189886 3.175287 7.094588 3.780699 35 H 2.120352 4.267124 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631904 2.673274 3.401500 40 H 3.784572 4.022158 2.686851 4.590148 2.148079 41 H 4.899745 7.145537 6.290541 9.775029 6.920301 42 H 7.639172 10.054603 9.629457 13.928014 10.619021 43 H 6.510929 8.775446 8.659522 13.611430 9.864673 44 H 3.387553 5.160635 5.010418 9.858829 6.122913 45 H 2.569589 3.956123 3.547217 8.105865 4.479187 46 H 2.769331 4.791466 4.198185 8.597367 5.102169 47 H 2.685133 4.464758 4.392195 9.447965 5.588141 48 H 3.436935 5.698759 5.407202 10.257756 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031822 9.070826 9.025839 7.925236 6.718593 27 C 8.702350 9.609268 9.365983 8.151939 7.069601 28 C 10.082452 10.990681 10.724893 9.489895 8.430613 29 C 10.839059 11.846242 11.706690 10.527072 9.387261 30 C 10.316600 11.422689 11.445187 10.360510 9.133015 31 C 8.963084 10.091948 10.173926 9.140507 7.882368 32 H 7.932008 8.370544 8.093666 7.335701 6.839951 33 H 9.088238 10.046390 10.107013 9.216779 8.168279 34 H 5.105092 5.995789 5.839291 4.726799 3.539114 35 H 6.797045 8.065452 8.393847 7.543036 6.170832 36 H 2.929241 4.246301 5.260325 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263752 9.056424 8.681529 7.414577 6.433137 42 H 11.915773 12.912216 12.744280 11.544233 10.425874 43 H 11.040885 12.199056 12.305126 11.267123 10.007139 44 H 7.076798 8.229013 8.539972 7.771985 6.543493 45 H 5.409912 6.503094 6.797974 6.086275 4.904955 46 H 6.455289 7.444991 7.325315 6.172278 4.940617 47 H 6.782594 7.941476 8.097259 7.135680 5.821627 48 H 7.837338 8.942415 8.944937 7.838006 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626316 5.613476 6.430395 7.190255 7.201235 33 H 3.165526 3.688708 4.093364 4.082897 3.605999 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046241 4.094207 36 H 7.308989 8.318912 9.601049 10.029750 9.215685 37 H 8.331525 9.142531 10.508401 11.151091 10.504474 38 H 10.046113 10.630307 12.013470 12.838999 12.368961 39 H 8.149205 8.191954 9.477376 10.607123 10.581941 40 H 5.905007 6.139373 7.478328 8.484663 8.322858 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040181 45 H 3.461002 4.488554 5.708032 6.129183 5.423437 46 H 3.319645 3.649072 4.727854 5.433588 5.217397 47 H 4.007877 4.724285 5.633890 5.957081 5.405073 48 H 2.671971 3.194761 3.927383 4.236572 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466834 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023629 4.981169 0.000000 35 H 2.827906 7.126654 4.780193 3.483848 0.000000 36 H 7.860910 8.795510 8.574445 5.230533 5.211481 37 H 9.129049 8.393102 9.261660 5.632871 6.806447 38 H 11.022795 9.123222 10.880918 7.017991 8.931544 39 H 9.437747 7.382253 9.493462 5.012844 8.081817 40 H 7.130780 6.479395 7.590686 2.756835 5.632947 41 H 3.363415 5.279286 4.251886 3.182749 4.521277 42 H 3.383811 7.968620 4.847245 6.933353 6.052417 43 H 2.132497 7.987021 4.103278 6.554115 4.562707 44 H 2.800019 5.158783 2.677959 3.644748 2.561298 45 H 4.098949 4.602357 3.784045 2.559306 3.028779 46 H 4.242234 7.415052 6.258990 2.653780 3.060115 47 H 4.428847 8.596127 6.840311 3.881960 2.514162 48 H 3.069515 7.887975 5.750328 3.754771 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708599 2.455975 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744362 4.292301 4.950952 2.470218 0.000000 41 H 8.221485 8.815205 10.099824 7.351963 5.456948 42 H 11.091018 12.233347 13.910162 11.583276 9.503020 43 H 9.723181 11.144945 13.113458 11.541386 9.239359 44 H 6.056290 7.087346 9.032846 8.286870 6.107836 45 H 4.864585 5.513121 7.318920 6.656155 4.598779 46 H 5.799022 6.885482 8.468965 6.399541 4.061848 47 H 5.351727 6.963021 8.869598 7.555365 5.164382 48 H 6.691924 8.110869 9.929641 8.105653 5.719871 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513879 0.000000 45 H 4.571386 7.186944 6.069499 1.770132 0.000000 46 H 3.490852 6.387308 6.050761 4.763300 4.411547 47 H 4.893551 6.870193 5.983271 4.909136 4.829103 48 H 3.557945 5.131635 4.544978 4.417829 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516848842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000010 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000018 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000118 0.000000603 0.000000221 2 9 0.000000365 0.000001099 0.000000679 3 9 -0.000000469 0.000000423 -0.000000004 4 8 -0.000000199 -0.000000009 -0.000000109 5 7 0.000000851 -0.000000176 0.000000376 6 7 0.000000627 -0.000000684 0.000000052 7 7 0.000000939 -0.000000499 0.000000484 8 7 -0.000000148 0.000000084 0.000000070 9 7 -0.000000369 -0.000002156 -0.000001025 10 6 0.000000985 -0.000000789 0.000000296 11 6 0.000000919 -0.000000001 0.000000577 12 6 0.000000519 0.000000276 0.000000444 13 6 0.000000145 0.000000239 0.000000150 14 6 -0.000000218 0.000000607 0.000000067 15 6 -0.000000564 0.000000823 -0.000000068 16 6 -0.000000158 0.000000462 0.000000177 17 6 -0.000000086 0.000000247 0.000000104 18 6 -0.000000083 -0.000000014 -0.000000452 19 6 -0.000000731 -0.000001582 -0.000001239 20 6 -0.000000233 -0.000000521 -0.000000301 21 6 -0.000000126 -0.000000753 -0.000000321 22 6 -0.000000014 -0.000001191 -0.000000588 23 6 -0.000000210 -0.000001413 -0.000000693 24 6 -0.000000465 -0.000001160 -0.000000524 25 6 -0.000000440 -0.000000679 -0.000000566 26 6 0.000000002 0.000000550 0.000000280 27 6 -0.000000150 0.000000369 0.000000004 28 6 -0.000000066 0.000000553 -0.000000009 29 6 -0.000000066 0.000000945 0.000000427 30 6 0.000000176 0.000001142 0.000000503 31 6 0.000000089 0.000000986 0.000000481 32 1 0.000001008 -0.000001153 0.000000176 33 1 0.000000908 0.000000188 0.000000697 34 1 -0.000000155 -0.000000133 -0.000000117 35 1 -0.000000011 0.000000984 0.000000361 36 1 -0.000000058 0.000000232 0.000000060 37 1 0.000000027 -0.000000547 -0.000000179 38 1 -0.000000082 -0.000001269 -0.000000545 39 1 -0.000000663 -0.000001282 -0.000000937 40 1 -0.000000545 -0.000000570 -0.000000589 41 1 -0.000000284 0.000000058 -0.000000142 42 1 -0.000000051 0.000001103 0.000000397 43 1 0.000000302 0.000001434 0.000000737 44 1 0.000000624 0.000000459 0.000000556 45 1 0.000000519 0.000000054 0.000000370 46 1 -0.000000797 0.000000564 -0.000000284 47 1 -0.000000792 0.000001043 -0.000000052 48 1 -0.000000651 0.000001053 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000097 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= 1.14D-11 DEPred=-1.36D-11 R=-8.34D-01 Trust test=-8.34D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.21057956D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27294 0.72706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 -0.00000 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2.61191 0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96043 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.137636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926421 6.673672 2 9 0 -1.989185 10.819258 2.821691 3 9 0 2.367814 9.375962 -0.054685 4 8 0 1.084457 8.418373 4.470080 5 7 0 1.125831 11.197553 5.089224 6 7 0 2.143361 10.918527 5.935411 7 7 0 2.702014 12.623218 4.566716 8 7 0 -0.492367 7.381517 6.489989 9 7 0 3.769348 4.254696 11.990056 10 6 0 3.060314 11.796707 5.583427 11 6 0 1.480093 12.213175 4.284133 12 6 0 -0.101811 10.427952 5.115952 13 6 0 -0.055074 9.191353 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369020 7.117977 3.443993 16 6 0 -1.478380 7.879588 5.803377 17 6 0 -2.193867 7.228642 8.034172 18 6 0 -0.874552 7.012709 7.765494 19 6 0 2.985409 4.722488 11.278582 20 6 0 0.121004 6.429782 8.682259 21 6 0 -0.114478 6.371314 10.060174 22 6 0 0.818213 5.810005 10.914142 23 6 0 2.013890 5.301822 10.397224 24 6 0 2.264412 5.361844 9.023744 25 6 0 1.322468 5.922330 8.177962 26 6 0 0.069886 9.649342 2.730046 27 6 0 1.179054 9.294859 1.966309 28 6 0 1.283543 9.734262 0.658468 29 6 0 0.320781 10.524761 0.057938 30 6 0 -0.791019 10.885646 0.808396 31 6 0 -0.892832 10.445730 2.114721 32 1 0 4.018906 11.848096 6.080571 33 1 0 0.824949 12.618499 3.526698 34 1 0 0.912619 7.973317 5.323014 35 1 0 -2.207693 8.974840 4.140723 36 1 0 -2.744135 7.002842 8.934780 37 1 0 -1.027569 6.782074 10.475293 38 1 0 0.628872 5.770787 11.980390 39 1 0 3.191682 4.967655 8.624577 40 1 0 1.511227 5.963498 7.112512 41 1 0 1.954042 8.677389 2.399041 42 1 0 0.441164 10.847259 -0.969011 43 1 0 -1.579464 11.502616 0.394526 44 1 0 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6.332801 9.531502 4.986544 5.953601 18 C 2.540037 6.338249 8.789374 4.083303 5.355079 19 C 8.187407 11.551458 12.266996 7.976771 9.148368 20 C 3.984808 7.620147 9.490117 4.756594 6.054024 21 C 4.699680 8.700251 10.839745 6.072648 7.038557 22 C 6.072287 9.922795 11.637546 6.957040 7.940401 23 C 6.758193 10.190947 11.223470 6.760752 7.982678 24 C 6.291555 9.292035 9.926818 5.609859 7.129678 25 C 4.977350 7.977254 8.988703 4.476077 6.116121 26 C 5.273591 2.369995 3.620765 2.360584 3.012922 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668800 29 C 7.835931 3.614001 2.350057 4.948441 5.139514 30 C 6.923996 2.343793 3.605867 4.797163 4.700754 31 C 5.610635 1.356952 4.059869 3.683418 3.672589 32 H 8.042958 6.912016 6.817546 4.792460 3.126637 33 H 6.810440 3.413745 5.071566 4.312583 2.133332 34 H 4.118743 4.772470 5.744968 0.977292 3.239724 35 H 2.847545 2.278040 6.220740 3.355054 4.117340 36 H 2.453638 7.246022 10.610099 6.049413 6.881899 37 H 4.423388 8.706387 11.363860 6.572725 7.289947 38 H 6.768910 10.780679 12.683227 7.976342 8.785495 39 H 7.115219 9.734276 9.769418 5.797214 7.455071 40 H 4.919305 7.364946 7.984195 3.631940 5.624727 41 H 6.569801 4.507247 2.584567 2.261077 3.778127 42 H 8.867534 4.502978 2.590885 5.991413 6.106856 43 H 7.360229 2.554600 4.506157 5.763608 5.426958 44 H 4.183802 2.295735 6.144391 3.359279 2.073743 45 H 3.538313 3.824624 6.766955 2.722055 2.044135 46 H 4.193659 4.642429 5.468624 2.623059 5.181060 47 H 3.433574 4.388199 6.570000 3.939740 5.961105 48 H 4.592875 3.472055 4.882127 3.366871 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432611 0.000000 9 N 9.149274 11.237320 7.628234 0.000000 10 C 1.317533 1.358382 5.739103 9.921167 0.000000 11 C 2.200627 1.319500 5.665803 11.311911 2.087752 12 C 2.439872 3.603095 3.364711 10.017398 3.477220 13 C 3.301297 4.419160 2.967136 9.999876 4.296952 14 C 4.615488 5.900660 2.476433 10.045381 5.733947 15 C 5.743532 6.938408 3.180577 10.374796 6.788718 16 C 4.729651 6.442597 1.300666 8.885578 5.999328 17 C 6.068905 8.068108 2.302819 7.749407 7.381042 18 C 5.264259 7.382535 1.381664 6.857067 6.567437 19 C 8.224927 10.370680 6.488141 1.157405 9.082124 20 C 5.637724 7.871338 2.467401 5.383580 6.859022 21 C 6.541304 8.786184 3.729548 4.825828 7.717218 22 C 7.255397 9.500442 4.874463 3.505107 8.323710 23 C 7.174393 9.384625 5.086545 2.591374 8.151759 24 C 6.358395 8.531363 4.254271 3.505655 7.340075 25 C 5.537588 7.736029 2.876126 4.827037 6.652820 26 C 4.022996 4.375545 4.426775 11.337372 4.657856 27 C 4.395446 4.489933 5.188276 11.514702 4.783505 28 C 5.476121 5.062858 6.534211 12.830034 5.627239 29 C 6.166161 5.513880 7.205032 13.913367 6.297136 30 C 5.907449 5.417140 6.681962 13.776646 6.201912 31 C 4.903027 4.865866 5.356561 12.553369 5.429956 32 H 2.098294 2.150995 6.361567 9.625176 1.081061 33 H 3.229553 2.145934 6.159740 12.257696 3.146797 34 H 3.250234 5.039396 1.919907 8.150981 4.393031 35 H 5.092200 6.131668 3.316636 10.936947 6.147863 36 H 6.943805 8.962653 3.345273 7.701459 8.240409 37 H 6.911988 9.107142 4.065516 5.629614 8.110961 38 H 8.082987 10.306129 5.830620 3.487294 9.118375 39 H 6.613885 8.678345 4.894427 3.488332 7.476751 40 H 5.132005 7.228480 2.532331 5.639995 6.226082 41 H 4.190996 4.563753 4.939641 10.716488 4.592852 42 H 7.111511 6.237768 8.277653 14.915633 7.120101 43 H 6.700895 6.082267 7.437736 14.683271 6.966973 44 H 3.266067 3.955198 4.073742 10.944535 4.121088 45 H 2.527302 4.182736 2.756274 9.189059 3.751296 46 H 5.641320 6.969594 3.005531 9.657300 6.671871 47 H 6.641894 7.926185 3.474332 10.554228 7.748350 48 H 6.090517 6.952427 4.187091 11.338869 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391024 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897823 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976853 2.526393 1.506939 2.481673 17 C 7.239223 4.809188 4.825263 3.916772 4.665015 18 C 6.686485 4.391023 4.274988 3.672852 4.350971 19 C 10.358508 8.947695 8.922363 8.919752 9.277942 20 C 7.391770 5.362234 5.284863 4.937153 5.489373 21 C 8.368551 6.395452 6.521919 6.142964 6.775340 22 C 9.240979 7.469330 7.586043 7.340182 7.892902 23 C 9.242382 7.658018 7.620100 7.538594 7.942917 24 C 8.367784 6.821679 6.596161 6.599913 6.886179 25 C 7.400100 5.630728 5.345068 5.240329 5.575315 26 C 3.313172 2.515603 1.525463 2.537329 2.997996 27 C 3.738916 3.583959 2.536365 3.621036 3.662656 28 C 4.396486 4.719065 3.806066 4.763654 4.651902 29 C 4.696325 5.076560 4.348409 5.118542 5.091854 30 C 4.359017 4.386288 3.844260 4.417085 4.634197 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221943 6.637959 7.639066 33 H 1.080374 2.860613 3.598091 4.874938 5.922506 34 H 4.402011 2.664052 1.930563 2.481865 3.077045 35 H 4.909903 2.738128 2.163832 1.091723 2.153310 36 H 8.162119 5.770330 5.884798 4.952559 5.661531 37 H 8.609047 6.547671 6.810588 6.305275 7.047595 38 H 10.072801 8.327280 8.545050 8.269004 8.869981 39 H 8.617805 7.278213 6.938116 7.076295 7.229270 40 H 6.859968 5.149708 4.633938 4.619294 4.804860 41 H 4.034845 3.830483 2.733434 3.865116 3.816600 42 H 5.526357 6.123513 5.431217 6.168415 6.054661 43 H 4.999482 5.062630 4.689744 5.088637 5.344960 44 H 2.720247 1.089659 2.184908 2.813068 4.225127 45 H 3.297626 1.089279 2.176735 2.737725 4.183441 46 H 6.079804 4.222639 2.784074 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288422 6.767349 27 C 4.877298 7.243260 6.561711 10.530333 7.377812 28 C 6.126836 8.530623 7.910376 11.865962 8.755130 29 C 6.576016 8.989336 8.553932 12.910053 9.549224 30 C 5.870152 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861651 6.611898 11.479224 7.764551 32 H 6.785724 7.984639 7.082787 8.880412 7.163836 33 H 5.739849 7.647296 7.230531 11.274142 8.085515 34 H 2.440576 4.189890 3.175288 7.094584 3.780698 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742033 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673275 3.401500 40 H 3.784572 4.022160 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775029 6.920302 42 H 7.639173 10.054605 9.629458 13.928013 10.619021 43 H 6.510931 8.775451 8.659523 13.611424 9.864672 44 H 3.387553 5.160647 5.010415 9.858809 6.122903 45 H 2.569594 3.956141 3.547217 8.105843 4.479177 46 H 2.769332 4.791463 4.198196 8.597396 5.102187 47 H 2.685131 4.464746 4.392199 9.447989 5.588153 48 H 3.436935 5.698753 5.407207 10.257778 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025835 7.925227 6.718583 27 C 8.702356 9.609273 9.365982 8.151932 7.069593 28 C 10.082459 10.990686 10.724892 9.489889 8.430607 29 C 10.839064 11.846245 11.706689 10.527065 9.387254 30 C 10.316603 11.422690 11.445184 10.360501 9.133007 31 C 8.963087 10.091949 10.173922 9.140497 7.882359 32 H 7.932039 8.370567 8.093657 7.335665 6.839921 33 H 9.088243 10.046391 10.107001 9.216757 8.168259 34 H 5.105098 5.995793 5.839288 4.726789 3.539102 35 H 6.797043 8.065450 8.393845 7.543034 6.170830 36 H 2.929238 4.246299 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263759 9.056431 8.681530 7.414571 6.433129 42 H 11.915778 12.912220 12.744279 11.544227 10.425868 43 H 11.040888 12.199057 12.305121 11.267115 10.007131 44 H 7.076798 8.229007 8.539954 7.771957 6.543467 45 H 5.409915 6.503089 6.797954 6.086243 4.904925 46 H 6.455303 7.445011 7.325342 6.172311 4.940648 47 H 6.782598 7.941486 8.097280 7.135710 5.821655 48 H 7.837347 8.942428 8.944957 7.838031 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626305 5.613460 6.430374 7.190234 7.201217 33 H 3.165544 3.688737 4.093393 4.082918 3.606008 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308994 8.318915 9.601051 10.029753 9.215690 37 H 8.331535 9.142542 10.508412 11.151101 10.504483 38 H 10.046119 10.630315 12.013478 12.839005 12.368966 39 H 8.149190 8.191941 9.477365 10.607111 10.581928 40 H 5.904991 6.139358 7.478315 8.484651 8.322845 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708031 6.129183 5.423438 46 H 3.319640 3.649068 4.727848 5.433581 5.217390 47 H 4.007877 4.724286 5.633891 5.957080 5.405071 48 H 2.671971 3.194765 3.927385 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466821 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023627 4.981180 0.000000 35 H 2.827908 7.126651 4.780188 3.483850 0.000000 36 H 7.860916 8.795551 8.574457 5.230538 5.211480 37 H 9.129058 8.393156 9.261677 5.632883 6.806445 38 H 11.022799 9.123260 10.880924 7.017998 8.931541 39 H 9.437732 7.382190 9.493430 5.012828 8.081815 40 H 7.130766 6.479340 7.590657 2.756811 5.632946 41 H 3.363415 5.279272 4.251917 3.182750 4.521279 42 H 3.383811 7.968596 4.847265 6.933354 6.052420 43 H 2.132497 7.987003 4.103278 6.554115 4.562709 44 H 2.800019 5.158784 2.677949 3.644743 2.561291 45 H 4.098950 4.602362 3.784040 2.559299 3.028777 46 H 4.242227 7.415055 6.259003 2.653795 3.060115 47 H 4.428845 8.596129 6.840316 3.881969 2.514163 48 H 3.069510 7.887974 5.750338 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950952 2.470217 0.000000 41 H 8.221487 8.815218 10.099834 7.351951 5.456931 42 H 11.091021 12.233356 13.910169 11.583265 9.503009 43 H 9.723187 11.144953 13.113461 11.541373 9.239347 44 H 6.056306 7.087358 9.032845 8.286834 6.107801 45 H 4.864608 5.513139 7.318922 6.656114 4.598737 46 H 5.799016 6.885490 8.468981 6.399580 4.061886 47 H 5.351710 6.963014 8.869603 7.555403 5.164420 48 H 6.691915 8.110871 9.929651 8.105683 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513880 0.000000 45 H 4.571384 7.186944 6.069499 1.770132 0.000000 46 H 3.490851 6.387300 6.050752 4.763297 4.411551 47 H 4.893554 6.870192 5.983268 4.909131 4.829105 48 H 3.557953 5.131633 4.544971 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515734737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000016 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1399 612. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 0.000000685 0.000000204 2 9 0.000000310 0.000001103 0.000000665 3 9 -0.000000438 0.000000434 -0.000000033 4 8 -0.000000253 0.000000053 -0.000000054 5 7 0.000000721 -0.000000332 0.000000353 6 7 0.000000657 -0.000000448 0.000000218 7 7 0.000001072 -0.000000563 0.000000393 8 7 -0.000000068 -0.000000087 -0.000000095 9 7 -0.000000460 -0.000002132 -0.000001105 10 6 0.000000911 -0.000000818 0.000000365 11 6 0.000001008 0.000000077 0.000000560 12 6 0.000000414 0.000000132 0.000000391 13 6 0.000000213 0.000000371 0.000000077 14 6 -0.000000226 0.000000516 0.000000213 15 6 -0.000000508 0.000000867 -0.000000053 16 6 -0.000000575 0.000000683 -0.000000084 17 6 -0.000000128 0.000000272 0.000000093 18 6 -0.000000174 -0.000000074 -0.000000090 19 6 -0.000000458 -0.000001716 -0.000001015 20 6 -0.000000214 -0.000000522 -0.000000299 21 6 -0.000000078 -0.000000674 -0.000000341 22 6 -0.000000077 -0.000001129 -0.000000549 23 6 -0.000000385 -0.000001342 -0.000000730 24 6 -0.000000481 -0.000001186 -0.000000706 25 6 -0.000000442 -0.000000767 -0.000000555 26 6 -0.000000021 0.000000546 0.000000224 27 6 -0.000000275 0.000000421 0.000000086 28 6 -0.000000028 0.000000506 0.000000066 29 6 -0.000000082 0.000000972 0.000000370 30 6 0.000000101 0.000001153 0.000000539 31 6 0.000000290 0.000000866 0.000000535 32 1 0.000000985 -0.000001130 0.000000162 33 1 0.000000904 0.000000172 0.000000649 34 1 -0.000000131 -0.000000149 -0.000000174 35 1 -0.000000018 0.000000904 0.000000341 36 1 -0.000000030 0.000000241 0.000000063 37 1 0.000000054 -0.000000490 -0.000000173 38 1 -0.000000044 -0.000001230 -0.000000539 39 1 -0.000000663 -0.000001353 -0.000000929 40 1 -0.000000555 -0.000000605 -0.000000607 41 1 -0.000000284 0.000000085 -0.000000155 42 1 -0.000000048 0.000001106 0.000000378 43 1 0.000000283 0.000001429 0.000000717 44 1 0.000000665 0.000000473 0.000000619 45 1 0.000000573 0.000000047 0.000000335 46 1 -0.000000804 0.000000555 -0.000000284 47 1 -0.000000780 0.000001042 -0.000000066 48 1 -0.000000641 0.000001038 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000040 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= -2.59D-11 DEPred=-5.14D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.28668672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77799 0.22201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 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0.00000 0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 0.00000 -0.00000 -3.13390 D99 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D100 0.00428 0.00000 -0.00000 0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.560127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926426 6.673674 2 9 0 -1.989188 10.819255 2.821689 3 9 0 2.367814 9.375962 -0.054684 4 8 0 1.084457 8.418376 4.470082 5 7 0 1.125829 11.197554 5.089226 6 7 0 2.143355 10.918532 5.935419 7 7 0 2.702016 12.623215 4.566717 8 7 0 -0.492367 7.381517 6.489989 9 7 0 3.769348 4.254691 11.990052 10 6 0 3.060310 11.796709 5.583435 11 6 0 1.480096 12.213172 4.284131 12 6 0 -0.101814 10.427954 5.115950 13 6 0 -0.055075 9.191354 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369018 7.117976 3.443994 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193866 7.228647 8.034174 18 6 0 -0.874552 7.012711 7.765494 19 6 0 2.985409 4.722485 11.278578 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114476 6.371316 10.060174 22 6 0 0.818215 5.810005 10.914141 23 6 0 2.013890 5.301819 10.397222 24 6 0 2.264411 5.361840 9.023741 25 6 0 1.322467 5.922328 8.177960 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179054 9.294860 1.966310 28 6 0 1.283543 9.734262 0.658468 29 6 0 0.320780 10.524759 0.057937 30 6 0 -0.791020 10.885643 0.808394 31 6 0 -0.892833 10.445729 2.114720 32 1 0 4.018900 11.848099 6.080583 33 1 0 0.824956 12.618493 3.526690 34 1 0 0.912619 7.973319 5.323015 35 1 0 -2.207694 8.974838 4.140722 36 1 0 -2.744133 7.002848 8.934782 37 1 0 -1.027565 6.782079 10.475294 38 1 0 0.628875 5.770789 11.980389 39 1 0 3.191679 4.967649 8.624573 40 1 0 1.511224 5.963494 7.112510 41 1 0 1.954042 8.677391 2.399043 42 1 0 0.441164 10.847256 -0.969012 43 1 0 -1.579466 11.502613 0.394524 44 1 0 -0.929760 11.081036 4.841462 45 1 0 -0.239954 10.104690 6.146944 46 1 0 -0.486920 6.499187 3.616896 47 1 0 -2.260027 6.514181 3.627459 48 1 0 -1.377306 7.427936 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482048 3.871455 5.596475 2.847610 0.000000 6 N 5.977193 5.175236 6.189607 3.085329 1.352499 7 N 7.665678 5.320412 5.658064 4.506274 2.188582 8 N 2.551362 5.245469 7.415605 2.764323 4.375253 9 N 9.342020 12.661482 13.163107 9.005269 10.139672 10 C 7.254646 5.837815 6.174783 4.068990 2.084573 11 C 6.630344 4.014681 5.259574 3.819893 1.343563 12 C 4.117896 2.996487 5.825909 2.421319 1.449174 13 C 4.045198 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697771 3.804122 5.594923 2.960310 5.057075 16 C 1.734566 4.218178 7.165837 2.938725 4.277945 17 C 1.718387 6.332801 9.531501 4.986543 5.953598 18 C 2.540037 6.338249 8.789373 4.083302 5.355077 19 C 8.187406 11.551459 12.266993 7.976770 9.148369 20 C 3.984808 7.620148 9.490115 4.756593 6.054024 21 C 4.699681 8.700252 10.839743 6.072646 7.038555 22 C 6.072287 9.922796 11.637544 6.957038 7.940400 23 C 6.758193 10.190949 11.223468 6.760752 7.982679 24 C 6.291554 9.292036 9.926816 5.609859 7.129681 25 C 4.977350 7.977255 8.988702 4.476077 6.116123 26 C 5.273590 2.369995 3.620765 2.360584 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070319 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139516 30 C 6.923995 2.343793 3.605867 4.797163 4.700757 31 C 5.610634 1.356952 4.059869 3.683418 3.672591 32 H 8.042950 6.912021 6.817555 4.792459 3.126637 33 H 6.810441 3.413750 5.071554 4.312575 2.133332 34 H 4.118742 4.772470 5.744968 0.977292 3.239723 35 H 2.847545 2.278040 6.220740 3.355054 4.117342 36 H 2.453638 7.246021 10.610098 6.049411 6.881895 37 H 4.423389 8.706388 11.363858 6.572723 7.289943 38 H 6.768911 10.780680 12.683224 7.976340 8.785493 39 H 7.115219 9.734277 9.769416 5.797215 7.455075 40 H 4.919304 7.364947 7.984194 3.631942 5.624731 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360229 2.554600 4.506157 5.763608 5.426961 44 H 4.183801 2.295735 6.144390 3.359279 2.073743 45 H 3.538308 3.824623 6.766955 2.722055 2.044134 46 H 4.193661 4.642430 5.468624 2.623059 5.181059 47 H 3.433579 4.388199 6.569999 3.939740 5.961105 48 H 4.592878 3.472056 4.882125 3.366871 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432609 0.000000 9 N 9.149274 11.237317 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921165 0.000000 11 C 2.200627 1.319500 5.665802 11.311911 2.087752 12 C 2.439872 3.603095 3.364713 10.017402 3.477220 13 C 3.301299 4.419158 2.967136 9.999876 4.296952 14 C 4.615488 5.900659 2.476433 10.045380 5.733947 15 C 5.743534 6.938406 3.180574 10.374792 6.788717 16 C 4.729648 6.442595 1.300666 8.885577 5.999326 17 C 6.068897 8.068103 2.302819 7.749407 7.381035 18 C 5.264255 7.382532 1.381664 6.857067 6.567432 19 C 8.224927 10.370677 6.488141 1.157405 9.082121 20 C 5.637721 7.871334 2.467401 5.383580 6.859017 21 C 6.541298 8.786179 3.729548 4.825828 7.717211 22 C 7.255392 9.500438 4.874463 3.505107 8.323703 23 C 7.174393 9.384623 5.086545 2.591374 8.151756 24 C 6.358398 8.531362 4.254271 3.505655 7.340075 25 C 5.537590 7.736028 2.876126 4.827037 6.652820 26 C 4.023001 4.375545 4.426774 11.337372 4.657859 27 C 4.395453 4.489931 5.188276 11.514701 4.783509 28 C 5.476128 5.062858 6.534210 12.830032 5.627245 29 C 6.166168 5.513883 7.205031 13.913366 6.297143 30 C 5.907454 5.417144 6.681962 13.776645 6.201919 31 C 4.903032 4.865869 5.356561 12.553369 5.429960 32 H 2.098294 2.150995 6.361564 9.625172 1.081061 33 H 3.229553 2.145934 6.159740 12.257696 3.146797 34 H 3.250235 5.039391 1.919907 8.150980 4.393029 35 H 5.092200 6.131670 3.316636 10.936947 6.147864 36 H 6.943796 8.962648 3.345273 7.701460 8.240400 37 H 6.911978 9.107136 4.065516 5.629614 8.110951 38 H 8.082981 10.306124 5.830620 3.487293 9.118367 39 H 6.613891 8.678345 4.894426 3.488331 7.476754 40 H 5.132011 7.228480 2.532331 5.639995 6.226084 41 H 4.191003 4.563749 4.939641 10.716486 4.592855 42 H 7.111519 6.237771 8.277653 14.915632 7.120109 43 H 6.700900 6.082273 7.437736 14.683271 6.966980 44 H 3.266066 3.955200 4.073745 10.944540 4.121089 45 H 2.527300 4.182736 2.756277 9.189064 3.751295 46 H 5.641321 6.969591 3.005528 9.657293 6.671870 47 H 6.641894 7.926183 3.474330 10.554223 7.748350 48 H 6.090519 6.952425 4.187089 11.338864 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976853 2.526393 1.506938 2.481673 17 C 7.239221 4.809187 4.825263 3.916772 4.665016 18 C 6.686483 4.391024 4.274988 3.672852 4.350970 19 C 10.358507 8.947699 8.922363 8.919751 9.277937 20 C 7.391769 5.362236 5.284863 4.937153 5.489370 21 C 8.368550 6.395453 6.521919 6.142963 6.775339 22 C 9.240978 7.469331 7.586043 7.340182 7.892899 23 C 9.242382 7.658021 7.620101 7.538593 7.942913 24 C 8.367785 6.821683 6.596162 6.599912 6.886174 25 C 7.400100 5.630732 5.345069 5.240328 5.575311 26 C 3.313171 2.515603 1.525463 2.537329 2.997995 27 C 3.738912 3.583959 2.536365 3.621036 3.662656 28 C 4.396483 4.719065 3.806066 4.763654 4.651901 29 C 4.696325 5.076560 4.348409 5.118542 5.091853 30 C 4.359019 4.386288 3.844260 4.417084 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639065 33 H 1.080374 2.860614 3.598088 4.874938 5.922503 34 H 4.402007 2.664053 1.930563 2.481864 3.077044 35 H 4.909905 2.738128 2.163833 1.091722 2.153310 36 H 8.162117 5.770328 5.884797 4.952559 5.661533 37 H 8.609044 6.547670 6.810587 6.305275 7.047595 38 H 10.072799 8.327281 8.545050 8.269003 8.869979 39 H 8.617806 7.278218 6.938117 7.076294 7.229264 40 H 6.859969 5.149713 4.633940 4.619292 4.804855 41 H 4.034839 3.830483 2.733434 3.865116 3.816599 42 H 5.526356 6.123513 5.431217 6.168415 6.054661 43 H 4.999485 5.062630 4.689744 5.088637 5.344960 44 H 2.720249 1.089659 2.184908 2.813070 4.225128 45 H 3.297627 1.089279 2.176735 2.737724 4.183441 46 H 6.079801 4.222639 2.784074 2.169349 1.091280 47 H 6.848229 4.710744 3.511995 2.171219 1.091845 48 H 5.884018 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771728 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767349 27 C 4.877298 7.243259 6.561710 10.530331 7.377811 28 C 6.126836 8.530622 7.910375 11.865960 8.755129 29 C 6.576016 8.989336 8.553931 12.910052 9.549223 30 C 5.870151 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479225 7.764551 32 H 6.785721 7.984630 7.082780 8.880408 7.163830 33 H 5.739849 7.647296 7.230531 11.274142 8.085516 34 H 2.440575 4.189889 3.175288 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820226 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290541 9.775027 6.920301 42 H 7.639172 10.054605 9.629457 13.928011 10.619021 43 H 6.510930 8.775450 8.659522 13.611424 9.864672 44 H 3.387555 5.160647 5.010417 9.858813 6.122906 45 H 2.569593 3.956139 3.547218 8.105848 4.479180 46 H 2.769332 4.791463 4.198194 8.597390 5.102184 47 H 2.685131 4.464748 4.392198 9.447984 5.588151 48 H 3.436934 5.698754 5.407206 10.257773 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025835 7.925227 6.718584 27 C 8.702354 9.609271 9.365981 8.151931 7.069592 28 C 10.082457 10.990684 10.724891 9.489888 8.430606 29 C 10.839063 11.846244 11.706688 10.527064 9.387253 30 C 10.316603 11.422690 11.445184 10.360501 9.133007 31 C 8.963087 10.091949 10.173922 9.140498 7.882360 32 H 7.932029 8.370558 8.093652 7.335664 6.839920 33 H 9.088243 10.046391 10.107002 9.216757 8.168259 34 H 5.105097 5.995792 5.839288 4.726789 3.539103 35 H 6.797044 8.065451 8.393845 7.543034 6.170830 36 H 2.929239 4.246299 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263757 9.056428 8.681528 7.414569 6.433129 42 H 11.915777 12.912219 12.744278 11.544226 10.425868 43 H 11.040888 12.199057 12.305122 11.267115 10.007131 44 H 7.076801 8.229010 8.539959 7.771962 6.543472 45 H 5.409917 6.503092 6.797959 6.086249 4.904930 46 H 6.455300 7.445007 7.325337 6.172305 4.940642 47 H 6.782597 7.941484 8.097276 7.135705 5.821650 48 H 7.837345 8.942425 8.944953 7.838026 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626309 5.613466 6.430383 7.190243 7.201224 33 H 3.165538 3.688727 4.093383 4.082911 3.606006 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.308993 8.318914 9.601051 10.029753 9.215689 37 H 8.331534 9.142541 10.508410 11.151100 10.504482 38 H 10.046119 10.630313 12.013476 12.839004 12.368966 39 H 8.149191 8.191941 9.477364 10.607111 10.581928 40 H 5.904992 6.139358 7.478315 8.484651 8.322845 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649068 4.727848 5.433581 5.217390 47 H 4.007877 4.724286 5.633890 5.957079 5.405071 48 H 2.671970 3.194764 3.927384 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466826 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023625 4.981175 0.000000 35 H 2.827907 7.126651 4.780190 3.483850 0.000000 36 H 7.860916 8.795540 8.574458 5.230536 5.211481 37 H 9.129057 8.393143 9.261677 5.632881 6.806446 38 H 11.022799 9.123249 10.880925 7.017997 8.931542 39 H 9.437733 7.382193 9.493430 5.012829 8.081814 40 H 7.130766 6.479343 7.590657 2.756813 5.632945 41 H 3.363415 5.279277 4.251906 3.182750 4.521279 42 H 3.383811 7.968606 4.847259 6.933354 6.052419 43 H 2.132497 7.987011 4.103280 6.554115 4.562709 44 H 2.800018 5.158783 2.677952 3.644744 2.561293 45 H 4.098950 4.602360 3.784041 2.559301 3.028777 46 H 4.242227 7.415054 6.258998 2.653793 3.060115 47 H 4.428845 8.596129 6.840315 3.881968 2.514162 48 H 3.069510 7.887975 5.750334 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950952 2.470217 0.000000 41 H 8.221486 8.815215 10.099832 7.351950 5.456931 42 H 11.091021 12.233355 13.910167 11.583264 9.503008 43 H 9.723186 11.144953 13.113461 11.541373 9.239347 44 H 6.056306 7.087359 9.032848 8.286839 6.107806 45 H 4.864605 5.513138 7.318924 6.656121 4.598743 46 H 5.799017 6.885488 8.468978 6.399573 4.061879 47 H 5.351713 6.963015 8.869602 7.555396 5.164414 48 H 6.691916 8.110870 9.929649 8.105677 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490851 6.387300 6.050753 4.763299 4.411551 47 H 4.893553 6.870191 5.983267 4.909133 4.829104 48 H 3.557951 5.131632 4.544971 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516651363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2960 2784. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 0.000000637 0.000000192 2 9 0.000000313 0.000001127 0.000000677 3 9 -0.000000397 0.000000410 -0.000000072 4 8 -0.000000242 0.000000001 -0.000000084 5 7 0.000000692 -0.000000205 0.000000516 6 7 0.000000820 -0.000000691 0.000000015 7 7 0.000001016 -0.000000377 0.000000581 8 7 -0.000000028 0.000000059 -0.000000191 9 7 -0.000000412 -0.000002135 -0.000001055 10 6 0.000000877 -0.000000860 0.000000289 11 6 0.000000967 -0.000000030 0.000000450 12 6 0.000000401 0.000000159 0.000000421 13 6 0.000000180 0.000000385 0.000000077 14 6 -0.000000178 0.000000578 0.000000264 15 6 -0.000000556 0.000000858 -0.000000057 16 6 -0.000000556 0.000000633 -0.000000077 17 6 -0.000000129 0.000000262 0.000000016 18 6 -0.000000264 -0.000000147 0.000000104 19 6 -0.000000596 -0.000001658 -0.000001140 20 6 -0.000000203 -0.000000504 -0.000000363 21 6 -0.000000088 -0.000000723 -0.000000284 22 6 -0.000000032 -0.000001168 -0.000000576 23 6 -0.000000338 -0.000001355 -0.000000692 24 6 -0.000000481 -0.000001166 -0.000000622 25 6 -0.000000387 -0.000000757 -0.000000566 26 6 0.000000004 0.000000556 0.000000204 27 6 -0.000000307 0.000000415 0.000000109 28 6 -0.000000080 0.000000518 0.000000118 29 6 -0.000000060 0.000000978 0.000000337 30 6 0.000000088 0.000001172 0.000000572 31 6 0.000000339 0.000000824 0.000000528 32 1 0.000000991 -0.000001144 0.000000153 33 1 0.000000885 0.000000213 0.000000672 34 1 -0.000000148 -0.000000120 -0.000000195 35 1 0.000000000 0.000000911 0.000000350 36 1 -0.000000034 0.000000235 0.000000064 37 1 0.000000036 -0.000000510 -0.000000174 38 1 -0.000000064 -0.000001238 -0.000000555 39 1 -0.000000659 -0.000001324 -0.000000941 40 1 -0.000000542 -0.000000597 -0.000000609 41 1 -0.000000292 0.000000080 -0.000000171 42 1 -0.000000048 0.000001112 0.000000376 43 1 0.000000284 0.000001443 0.000000721 44 1 0.000000673 0.000000463 0.000000619 45 1 0.000000549 0.000000056 0.000000333 46 1 -0.000000794 0.000000553 -0.000000283 47 1 -0.000000767 0.000001044 -0.000000072 48 1 -0.000000643 0.000001027 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000073 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 1.68D-11 DEPred=-3.56D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.06795095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91183 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 -0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 -0.00002 -0.00002 1.27110 D6 -0.83632 -0.00000 0.00000 -0.00002 -0.00002 -0.83634 D7 -2.93514 0.00000 0.00000 -0.00002 -0.00002 -2.93516 D8 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00001 0.00001 3.11826 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 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3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.618047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978093 7.926389 6.673656 2 9 0 -1.989164 10.819280 2.821717 3 9 0 2.367797 9.375951 -0.054700 4 8 0 1.084458 8.418340 4.470064 5 7 0 1.125853 11.197536 5.089215 6 7 0 2.143423 10.918481 5.935345 7 7 0 2.701998 12.623244 4.566706 8 7 0 -0.492369 7.381515 6.489991 9 7 0 3.769345 4.254743 11.990088 10 6 0 3.060351 11.796687 5.583362 11 6 0 1.480069 12.213201 4.284157 12 6 0 -0.101785 10.427929 5.115962 13 6 0 -0.055066 9.191338 4.179758 14 6 0 -1.351210 8.339295 4.373914 15 6 0 -1.369039 7.117982 3.443984 16 6 0 -1.478381 7.879578 5.803373 17 6 0 -2.193880 7.228612 8.034159 18 6 0 -0.874560 7.012695 7.765491 19 6 0 2.985405 4.722524 11.278607 20 6 0 0.120997 6.429779 8.682262 21 6 0 -0.114506 6.371283 10.060173 22 6 0 0.818186 5.809986 10.914147 23 6 0 2.013885 5.301844 10.397242 24 6 0 2.264428 5.361893 9.023767 25 6 0 1.322483 5.922367 8.177978 26 6 0 0.069891 9.649339 2.730048 27 6 0 1.179050 9.294848 1.966302 28 6 0 1.283535 9.734260 0.658463 29 6 0 0.320779 10.524776 0.057945 30 6 0 -0.791011 10.885669 0.808414 31 6 0 -0.892821 10.445744 2.114736 32 1 0 4.018965 11.848063 6.080466 33 1 0 0.824887 12.618554 3.526770 34 1 0 0.912624 7.973291 5.323003 35 1 0 -2.207687 8.974849 4.140730 36 1 0 -2.744152 7.002803 8.934762 37 1 0 -1.027615 6.782011 10.475284 38 1 0 0.628828 5.770747 11.980392 39 1 0 3.191715 4.967736 8.624609 40 1 0 1.511259 5.963555 7.112532 41 1 0 1.954032 8.677365 2.399023 42 1 0 0.441160 10.847280 -0.969002 43 1 0 -1.579451 11.502653 0.394554 44 1 0 -0.929738 11.081012 4.841495 45 1 0 -0.239905 10.104655 6.146955 46 1 0 -0.486949 6.499180 3.616877 47 1 0 -2.260055 6.514197 3.627449 48 1 0 -1.377328 7.427950 2.397739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917747 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647811 4.234231 4.799737 0.000000 5 N 5.482083 3.871429 5.596469 2.847629 0.000000 6 N 5.977261 5.175210 6.189538 3.085314 1.352499 7 N 7.665710 5.320364 5.658091 4.506328 2.188582 8 N 2.551362 5.245461 7.415612 2.764325 4.375252 9 N 9.342021 12.661462 13.163132 9.005272 10.139648 10 C 7.254706 5.837774 6.174733 4.069006 2.084573 11 C 6.630359 4.014638 5.259632 3.819952 1.343564 12 C 4.117920 2.996485 5.825911 2.421322 1.449174 13 C 4.045209 2.869706 4.882108 1.407237 2.499303 14 C 2.847113 2.994433 5.875227 2.438846 3.849291 15 C 3.697751 3.804127 5.594923 2.960307 5.057078 16 C 1.734566 4.218178 7.165838 2.938728 4.277956 17 C 1.718386 6.332801 9.531506 4.986554 5.953627 18 C 2.540037 6.338244 8.789382 4.083310 5.355090 19 C 8.187407 11.551441 12.267016 7.976774 9.148349 20 C 3.984808 7.620137 9.490129 4.756600 6.054025 21 C 4.699679 8.700246 10.839766 6.072666 7.038581 22 C 6.072286 9.922786 11.637569 6.957055 7.940415 23 C 6.758193 10.190932 11.223489 6.760756 7.982665 24 C 6.291557 9.292016 9.926828 5.609849 7.129641 25 C 4.977353 7.977237 8.988710 4.476065 6.116087 26 C 5.273595 2.369995 3.620765 2.360584 3.012912 27 C 6.427574 3.618454 2.346091 2.654438 3.657272 28 C 7.590285 4.070319 1.346332 4.037274 4.668791 29 C 7.835931 3.614001 2.350057 4.948441 5.139497 30 C 6.923997 2.343793 3.605867 4.797163 4.700733 31 C 5.610638 1.356952 4.059869 3.683418 3.672569 32 H 8.043023 6.911979 6.817474 4.792465 3.126636 33 H 6.810430 3.413703 5.071683 4.312653 2.133333 34 H 4.118755 4.772469 5.744969 0.977292 3.239734 35 H 2.847545 2.278041 6.220737 3.355053 4.117336 36 H 2.453637 7.246021 10.610103 6.049423 6.881929 37 H 4.423385 8.706389 11.363886 6.572753 7.289994 38 H 6.768908 10.780673 12.683255 7.976363 8.785521 39 H 7.115222 9.734252 9.769423 5.797194 7.455012 40 H 4.919310 7.364926 7.984192 3.631910 5.624669 41 H 6.569803 4.507247 2.584566 2.261076 3.778132 42 H 8.867532 4.502978 2.590885 5.991413 6.106839 43 H 7.360230 2.554600 4.506157 5.763608 5.426934 44 H 4.183804 2.295734 6.144404 3.359280 2.073740 45 H 3.538351 3.824631 6.766952 2.722050 2.044137 46 H 4.193641 4.642434 5.468625 2.623056 5.181067 47 H 3.433547 4.388203 6.569998 3.939737 5.961108 48 H 4.592859 3.472063 4.882124 3.366867 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445803 6.432630 0.000000 9 N 9.149259 11.237332 7.628235 0.000000 10 C 1.317533 1.358382 5.739124 9.921176 0.000000 11 C 2.200627 1.319500 5.665810 11.311906 2.087752 12 C 2.439874 3.603094 3.364692 10.017359 3.477221 13 C 3.301282 4.419175 2.967131 9.999867 4.296949 14 C 4.615488 5.900668 2.476435 10.045385 5.733951 15 C 5.743524 6.938426 3.180591 10.374826 6.788720 16 C 4.729674 6.442615 1.300666 8.885579 5.999353 17 C 6.068966 8.068141 2.302819 7.749408 7.381101 18 C 5.264297 7.382563 1.381665 6.857068 6.567480 19 C 8.224918 10.370695 6.488142 1.157405 9.082138 20 C 5.637749 7.871364 2.467402 5.383580 6.859059 21 C 6.541366 8.786233 3.729551 4.825828 7.717290 22 C 7.255443 9.500487 4.874466 3.505106 8.323772 23 C 7.174394 9.384645 5.086547 2.591373 8.151781 24 C 6.358354 8.531358 4.254271 3.505655 7.340058 25 C 5.537554 7.736026 2.876126 4.827037 6.652808 26 C 4.022957 4.375547 4.426774 11.337370 4.657827 27 C 4.395396 4.489955 5.188280 11.514712 4.783473 28 C 5.476063 5.062868 6.534215 12.830046 5.627193 29 C 6.166106 5.513864 7.205034 13.913373 6.297082 30 C 5.907402 5.417106 6.681961 13.776642 6.201860 31 C 4.902989 4.865838 5.356558 12.553360 5.429915 32 H 2.098294 2.150995 6.361595 9.625198 1.081061 33 H 3.229553 2.145934 6.159742 12.257688 3.146797 34 H 3.250227 5.039435 1.919913 8.150980 4.393048 35 H 5.092201 6.131659 3.316634 10.936944 6.147860 36 H 6.943877 8.962690 3.345274 7.701461 8.240477 37 H 6.912085 9.107211 4.065520 5.629613 8.111063 38 H 8.083054 10.306187 5.830622 3.487293 9.118457 39 H 6.613807 8.678319 4.894426 3.488332 7.476699 40 H 5.131929 7.228454 2.532329 5.639995 6.226032 41 H 4.190948 4.563800 4.939648 10.716504 4.592834 42 H 7.111454 6.237748 8.277656 14.915642 7.120042 43 H 6.700851 6.082218 7.437733 14.683263 6.966917 44 H 3.266074 3.955185 4.073709 10.944483 4.121088 45 H 2.527320 4.182735 2.756248 9.189002 3.751307 46 H 5.641309 6.969628 3.005549 9.657339 6.671880 47 H 6.641892 7.926199 3.474349 10.554266 7.748356 48 H 6.090497 6.952438 4.187103 11.338900 6.994787 11 12 13 14 15 11 C 0.000000 12 C 2.526134 0.000000 13 C 3.391046 1.551714 0.000000 14 C 4.799098 2.544424 1.563222 0.000000 15 C 5.897844 3.918825 2.562556 1.535152 0.000000 16 C 5.462667 2.976851 2.526394 1.506939 2.481673 17 C 7.239236 4.809196 4.825269 3.916772 4.665009 18 C 6.686495 4.391014 4.274989 3.672854 4.350979 19 C 10.358504 8.947658 8.922355 8.919756 9.277970 20 C 7.391777 5.362213 5.284860 4.937156 5.489389 21 C 8.368574 6.395449 6.521926 6.142968 6.775350 22 C 9.240997 7.469317 7.586047 7.340186 7.892918 23 C 9.242382 7.657985 7.620094 7.538598 7.942943 24 C 8.367768 6.821629 6.596144 6.599916 6.886212 25 C 7.400085 5.630681 5.345051 5.240332 5.575346 26 C 3.313192 2.515603 1.525463 2.537329 2.997998 27 C 3.738963 3.583960 2.536365 3.621035 3.662656 28 C 4.396524 4.719066 3.806066 4.763653 4.651902 29 C 4.696339 5.076561 4.348409 5.118541 5.091855 30 C 4.359006 4.386289 3.844260 4.417084 4.634200 31 C 3.668909 3.103774 2.557281 3.122681 3.614925 32 H 3.131461 4.464037 5.221935 6.637963 7.639063 33 H 1.080374 2.860610 3.598128 4.874947 5.922538 34 H 4.402048 2.664045 1.930562 2.481869 3.077052 35 H 4.909891 2.738128 2.163832 1.091722 2.153310 36 H 8.162133 5.770340 5.884805 4.952558 5.661523 37 H 8.609085 6.547687 6.810606 6.305280 7.047597 38 H 10.072827 8.327276 8.545059 8.269008 8.869993 39 H 8.617774 7.278149 6.938091 7.076298 7.229310 40 H 6.859938 5.149644 4.633909 4.619296 4.804900 41 H 4.034911 3.830485 2.733434 3.865115 3.816598 42 H 5.526368 6.123515 5.431217 6.168414 6.054662 43 H 4.999454 5.062630 4.689744 5.088637 5.344963 44 H 2.720229 1.089659 2.184907 2.813056 4.225119 45 H 3.297619 1.089279 2.176735 2.737731 4.183445 46 H 6.079840 4.222638 2.784074 2.169349 1.091280 47 H 6.848243 4.710743 3.511995 2.171219 1.091845 48 H 5.884039 4.244481 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598324 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771728 2.451988 2.418993 23 C 6.320149 5.196334 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452122 2.418947 25 C 4.161042 3.753900 2.487159 3.717370 1.398334 26 C 3.869693 6.254452 5.761906 10.288420 6.767350 27 C 4.877299 7.243265 6.561717 10.530342 7.377820 28 C 6.126837 8.530626 7.910382 11.865974 8.755138 29 C 6.576016 8.989338 8.553935 12.910059 9.549228 30 C 5.870151 8.219093 7.962903 12.722839 9.093085 31 C 4.531460 6.861651 6.611897 11.479217 7.764547 32 H 6.785755 7.984715 7.082843 8.880440 7.163888 33 H 5.739848 7.647286 7.230527 11.274134 8.085511 34 H 2.440583 4.189902 3.175298 7.094585 3.780704 35 H 2.120351 4.267122 4.331994 9.797948 5.703128 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742028 2.723898 4.581609 2.158311 38 H 6.858795 5.066142 4.644136 2.672963 3.401452 39 H 6.184497 5.870675 4.631905 2.673275 3.401501 40 H 3.784573 4.022166 2.686854 4.590147 2.148079 41 H 4.899747 7.145545 6.290551 9.775045 6.920314 42 H 7.639173 10.054606 9.629461 13.928021 10.619026 43 H 6.510929 8.775449 8.659520 13.611417 9.864668 44 H 3.387536 5.160634 5.010389 9.858759 6.122867 45 H 2.569599 3.956157 3.547204 8.105789 4.479146 46 H 2.769332 4.791458 4.198207 8.597433 5.102210 47 H 2.685130 4.464735 4.392208 9.448025 5.588173 48 H 3.436934 5.698747 5.407215 10.257806 6.537320 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405694 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031835 9.070835 9.025834 7.925218 6.718574 27 C 8.702372 9.609289 9.365992 8.151933 7.069591 28 C 10.082475 10.990703 10.724903 9.489893 8.430608 29 C 10.839075 11.846256 11.706694 10.527065 9.387252 30 C 10.316607 11.422693 11.445181 10.360494 9.133000 31 C 8.963090 10.091949 10.173916 9.140485 7.882348 32 H 7.932135 8.370653 8.093694 7.335653 6.839915 33 H 9.088246 10.046392 10.106995 9.216745 8.168247 34 H 5.105116 5.995807 5.839291 4.726778 3.539090 35 H 6.797042 8.065448 8.393843 7.543032 6.170829 36 H 2.929233 4.246296 5.260326 5.271279 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263782 9.056454 8.681546 7.414576 6.433132 42 H 11.915789 12.912232 12.744287 11.544229 10.425869 43 H 11.040888 12.199055 12.305115 11.267105 10.007122 44 H 7.076775 8.228976 8.539908 7.771899 6.543411 45 H 5.409905 6.503066 6.797905 6.086175 4.904859 46 H 6.455319 7.445033 7.325376 6.172354 4.940688 47 H 6.782606 7.941502 8.097313 7.135756 5.821697 48 H 7.837357 8.942444 8.944982 7.838063 6.554916 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392725 2.374709 2.713571 2.389448 1.382164 32 H 5.626266 5.613410 6.430308 7.190162 7.201153 33 H 3.165600 3.688836 4.093494 4.082987 3.606034 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762665 4.037391 4.989140 5.046241 4.094207 36 H 7.308998 8.318920 9.601055 10.029754 9.215690 37 H 8.331552 9.142565 10.508433 11.151116 10.504492 38 H 10.046130 10.630336 12.013499 12.839019 12.368971 39 H 8.149174 8.191934 9.477363 10.607106 10.581916 40 H 5.904973 6.139346 7.478308 8.484644 8.322834 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144074 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739919 3.987995 4.920374 4.975494 4.040192 45 H 3.461002 4.488550 5.708030 6.129185 5.423441 46 H 3.319644 3.649070 4.727851 5.433584 5.217394 47 H 4.007879 4.724286 5.633891 5.957080 5.405073 48 H 2.671973 3.194764 3.927384 4.236571 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466773 0.000000 33 H 3.108933 4.161388 0.000000 34 H 4.434594 5.023640 4.981226 0.000000 35 H 2.827906 7.126649 4.780171 3.483853 0.000000 36 H 7.860917 8.795641 8.574443 5.230551 5.211478 37 H 9.129067 8.393287 9.261686 5.632910 6.806444 38 H 11.022802 9.123372 10.880929 7.018017 8.931539 39 H 9.437715 7.382134 9.493411 5.012806 8.081812 40 H 7.130749 6.479288 7.590639 2.756777 5.632945 41 H 3.363414 5.279232 4.252030 3.182752 4.521277 42 H 3.383811 7.968517 4.847332 6.933355 6.052417 43 H 2.132497 7.986937 4.103273 6.554116 4.562708 44 H 2.800026 5.158786 2.677918 3.644732 2.561279 45 H 4.098954 4.602376 3.784024 2.559283 3.028789 46 H 4.242231 7.415057 6.259055 2.653803 3.060115 47 H 4.428848 8.596133 6.840335 3.881978 2.514162 48 H 3.069514 7.887956 5.750377 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744374 4.292301 4.950951 2.470216 0.000000 41 H 8.221495 8.815247 10.099862 7.351948 5.456920 42 H 11.091021 12.233372 13.910184 11.583263 9.503004 43 H 9.723185 11.144958 13.113461 11.541359 9.239335 44 H 6.056296 7.087352 9.032822 8.286765 6.107736 45 H 4.864628 5.513155 7.318910 6.656030 4.598655 46 H 5.799009 6.885496 8.469000 6.399631 4.061937 47 H 5.351696 6.963008 8.869612 7.555459 5.164477 48 H 6.691907 8.110873 9.929663 8.105722 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478763 5.974602 4.513889 0.000000 45 H 4.571380 7.186945 6.069505 1.770132 0.000000 46 H 3.490851 6.387304 6.050757 4.763291 4.411550 47 H 4.893553 6.870192 5.983270 4.909119 4.829110 48 H 3.557949 5.131634 4.544976 4.417821 4.745007 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511123448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000018 -0.000018 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3498 3349. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000000738 0.000000217 2 9 0.000000316 0.000001074 0.000000660 3 9 -0.000000583 0.000000480 0.000000073 4 8 -0.000000207 0.000000099 -0.000000036 5 7 0.000000758 -0.000000064 0.000000170 6 7 0.000000569 -0.000000508 0.000000285 7 7 0.000000881 -0.000000858 0.000000126 8 7 0.000000066 -0.000000249 0.000000160 9 7 -0.000000626 -0.000002069 -0.000001241 10 6 0.000000937 -0.000000653 0.000000577 11 6 0.000001145 0.000000125 0.000000638 12 6 0.000000480 0.000000146 0.000000403 13 6 0.000000208 0.000000388 0.000000190 14 6 -0.000000250 0.000000405 0.000000140 15 6 -0.000000453 0.000000889 -0.000000060 16 6 -0.000000600 0.000000642 0.000000212 17 6 -0.000000159 0.000000257 0.000000158 18 6 -0.000000018 0.000000093 -0.000000672 19 6 -0.000000014 -0.000001917 -0.000000662 20 6 -0.000000218 -0.000000579 -0.000000140 21 6 -0.000000134 -0.000000566 -0.000000493 22 6 -0.000000221 -0.000001085 -0.000000510 23 6 -0.000000486 -0.000001303 -0.000000819 24 6 -0.000000488 -0.000001145 -0.000000921 25 6 -0.000000532 -0.000000794 -0.000000592 26 6 -0.000000038 0.000000465 0.000000282 27 6 -0.000000117 0.000000361 -0.000000047 28 6 0.000000066 0.000000507 -0.000000090 29 6 -0.000000105 0.000000956 0.000000457 30 6 0.000000195 0.000001113 0.000000465 31 6 0.000000016 0.000001027 0.000000486 32 1 0.000001017 -0.000001124 0.000000187 33 1 0.000000962 0.000000158 0.000000689 34 1 -0.000000198 -0.000000120 -0.000000153 35 1 -0.000000062 0.000000943 0.000000280 36 1 -0.000000018 0.000000201 0.000000070 37 1 0.000000064 -0.000000486 -0.000000196 38 1 -0.000000022 -0.000001255 -0.000000472 39 1 -0.000000634 -0.000001373 -0.000000906 40 1 -0.000000577 -0.000000580 -0.000000586 41 1 -0.000000262 0.000000082 -0.000000107 42 1 -0.000000045 0.000001097 0.000000412 43 1 0.000000291 0.000001413 0.000000737 44 1 0.000000621 0.000000511 0.000000637 45 1 0.000000627 -0.000000071 0.000000352 46 1 -0.000000804 0.000000552 -0.000000287 47 1 -0.000000805 0.000001030 -0.000000059 48 1 -0.000000627 0.000001050 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000092 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -9.09D-13 DEPred=-4.62D-11 R= 1.97D-02 Trust test= 1.97D-02 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.46887101D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45235 0.54765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.637836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926408 6.673665 2 9 0 -1.989177 10.819268 2.821704 3 9 0 2.367804 9.375958 -0.054693 4 8 0 1.084458 8.418360 4.470073 5 7 0 1.125841 11.197546 5.089221 6 7 0 2.143388 10.918509 5.935383 7 7 0 2.702008 12.623228 4.566710 8 7 0 -0.492368 7.381515 6.489989 9 7 0 3.769346 4.254717 11.990071 10 6 0 3.060330 11.796699 5.583399 11 6 0 1.480083 12.213186 4.284142 12 6 0 -0.101799 10.427942 5.115957 13 6 0 -0.055070 9.191346 4.179759 14 6 0 -1.351209 8.339295 4.373914 15 6 0 -1.369026 7.117979 3.443989 16 6 0 -1.478381 7.879583 5.803374 17 6 0 -2.193873 7.228629 8.034166 18 6 0 -0.874556 7.012703 7.765492 19 6 0 2.985407 4.722504 11.278593 20 6 0 0.121001 6.429780 8.682260 21 6 0 -0.114490 6.371302 10.060174 22 6 0 0.818201 5.809998 10.914144 23 6 0 2.013887 5.301831 10.397232 24 6 0 2.264418 5.361864 9.023754 25 6 0 1.322474 5.922344 8.177968 26 6 0 0.069888 9.649341 2.730047 27 6 0 1.179052 9.294855 1.966306 28 6 0 1.283538 9.734262 0.658465 29 6 0 0.320779 10.524768 0.057941 30 6 0 -0.791017 10.885656 0.808405 31 6 0 -0.892828 10.445737 2.114729 32 1 0 4.018932 11.848082 6.080526 33 1 0 0.824924 12.618521 3.526727 34 1 0 0.912622 7.973306 5.323009 35 1 0 -2.207690 8.974843 4.140724 36 1 0 -2.744143 7.002825 8.934771 37 1 0 -1.027589 6.782049 10.475289 38 1 0 0.628853 5.770772 11.980391 39 1 0 3.191695 4.967688 8.624591 40 1 0 1.511239 5.963520 7.112521 41 1 0 1.954037 8.677379 2.399033 42 1 0 0.441160 10.847269 -0.969007 43 1 0 -1.579460 11.502633 0.394540 44 1 0 -0.929750 11.081024 4.841481 45 1 0 -0.239928 10.104672 6.146950 46 1 0 -0.486932 6.499183 3.616888 47 1 0 -2.260039 6.514188 3.627453 48 1 0 -1.377313 7.427943 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917742 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482065 3.871442 5.596472 2.847619 0.000000 6 N 5.977227 5.175223 6.189574 3.085322 1.352499 7 N 7.665694 5.320389 5.658076 4.506299 2.188582 8 N 2.551362 5.245465 7.415608 2.764324 4.375253 9 N 9.342020 12.661471 13.163120 9.005271 10.139660 10 C 7.254676 5.837795 6.174759 4.068997 2.084573 11 C 6.630352 4.014660 5.259601 3.819921 1.343564 12 C 4.117907 2.996486 5.825910 2.421320 1.449174 13 C 4.045203 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994432 5.875227 2.438847 3.849291 15 C 3.697762 3.804125 5.594921 2.960308 5.057076 16 C 1.734566 4.218177 7.165837 2.938727 4.277951 17 C 1.718386 6.332800 9.531503 4.986549 5.953613 18 C 2.540037 6.338246 8.789378 4.083306 5.355084 19 C 8.187407 11.551449 12.267005 7.976772 9.148359 20 C 3.984808 7.620142 9.490122 4.756597 6.054025 21 C 4.699680 8.700247 10.839754 6.072656 7.038567 22 C 6.072287 9.922789 11.637556 6.957046 7.940406 23 C 6.758193 10.190940 11.223479 6.760754 7.982672 24 C 6.291556 9.292026 9.926824 5.609855 7.129663 25 C 4.977351 7.977246 8.988707 4.476073 6.116108 26 C 5.273592 2.369995 3.620765 2.360584 3.012918 27 C 6.427572 3.618454 2.346091 2.654439 3.657275 28 C 7.590284 4.070319 1.346332 4.037275 4.668796 29 C 7.835929 3.614001 2.350057 4.948441 5.139507 30 C 6.923995 2.343793 3.605867 4.797163 4.700745 31 C 5.610635 1.356952 4.059869 3.683418 3.672580 32 H 8.042986 6.912000 6.817517 4.792462 3.126637 33 H 6.810436 3.413727 5.071614 4.312611 2.133333 34 H 4.118748 4.772469 5.744969 0.977292 3.239728 35 H 2.847545 2.278040 6.220737 3.355053 4.117340 36 H 2.453638 7.246020 10.610100 6.049418 6.881913 37 H 4.423387 8.706386 11.363871 6.572736 7.289966 38 H 6.768909 10.780674 12.683239 7.976350 8.785505 39 H 7.115220 9.734265 9.769422 5.797206 7.455047 40 H 4.919307 7.364937 7.984195 3.631929 5.624704 41 H 6.569801 4.507247 2.584566 2.261077 3.778129 42 H 8.867532 4.502978 2.590885 5.991413 6.106849 43 H 7.360228 2.554600 4.506157 5.763608 5.426947 44 H 4.183801 2.295736 6.144398 3.359280 2.073742 45 H 3.538330 3.824628 6.766954 2.722051 2.044136 46 H 4.193652 4.642433 5.468624 2.623057 5.181063 47 H 3.433565 4.388201 6.569996 3.939738 5.961106 48 H 4.592869 3.472061 4.882121 3.366867 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445798 6.432620 0.000000 9 N 9.149267 11.237325 7.628235 0.000000 10 C 1.317533 1.358382 5.739113 9.921171 0.000000 11 C 2.200627 1.319500 5.665806 11.311908 2.087752 12 C 2.439873 3.603095 3.364702 10.017380 3.477220 13 C 3.301291 4.419166 2.967134 9.999871 4.296950 14 C 4.615489 5.900663 2.476434 10.045382 5.733949 15 C 5.743529 6.938414 3.180582 10.374808 6.788718 16 C 4.729662 6.442605 1.300666 8.885578 5.999340 17 C 6.068932 8.068123 2.302819 7.749407 7.381068 18 C 5.264276 7.382548 1.381665 6.857067 6.567456 19 C 8.224923 10.370686 6.488141 1.157405 9.082130 20 C 5.637736 7.871350 2.467401 5.383580 6.859039 21 C 6.541330 8.786205 3.729549 4.825828 7.717249 22 C 7.255416 9.500461 4.874464 3.505107 8.323736 23 C 7.174394 9.384634 5.086546 2.591374 8.151769 24 C 6.358379 8.531362 4.254271 3.505655 7.340069 25 C 5.537576 7.736029 2.876126 4.827037 6.652817 26 C 4.022980 4.375545 4.426774 11.337371 4.657844 27 C 4.395426 4.489941 5.188278 11.514707 4.783492 28 C 5.476097 5.062861 6.534212 12.830040 5.627220 29 C 6.166138 5.513872 7.205032 13.913370 6.297113 30 C 5.907429 5.417125 6.681961 13.776644 6.201890 31 C 4.903011 4.865853 5.356559 12.553365 5.429938 32 H 2.098294 2.150995 6.361580 9.625186 1.081061 33 H 3.229553 2.145934 6.159741 12.257692 3.146797 34 H 3.250231 5.039411 1.919910 8.150980 4.393038 35 H 5.092202 6.131665 3.316635 10.936946 6.147863 36 H 6.943837 8.962670 3.345274 7.701460 8.240439 37 H 6.912028 9.107171 4.065517 5.629614 8.111004 38 H 8.083015 10.306153 5.830621 3.487293 9.118409 39 H 6.613853 8.678335 4.894426 3.488332 7.476730 40 H 5.131975 7.228471 2.532330 5.639995 6.226063 41 H 4.190977 4.563772 4.939644 10.716496 4.592845 42 H 7.111488 6.237758 8.277654 14.915638 7.120076 43 H 6.700876 6.082245 7.437734 14.683267 6.966949 44 H 3.266069 3.955194 4.073727 10.944510 4.121088 45 H 2.527308 4.182735 2.756262 9.189032 3.751300 46 H 5.641315 6.969607 3.005537 9.657314 6.671874 47 H 6.641893 7.926190 3.474339 10.554244 7.748353 48 H 6.090508 6.952429 4.187095 11.338880 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391033 1.551714 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897831 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976852 2.526393 1.506938 2.481673 17 C 7.239229 4.809191 4.825266 3.916772 4.665012 18 C 6.686490 4.391019 4.274988 3.672852 4.350974 19 C 10.358506 8.947678 8.922359 8.919753 9.277952 20 C 7.391774 5.362224 5.284861 4.937154 5.489378 21 C 8.368561 6.395449 6.521921 6.142965 6.775344 22 C 9.240986 7.469323 7.586044 7.340183 7.892908 23 C 9.242382 7.658003 7.620097 7.538595 7.942926 24 C 8.367778 6.821657 6.596154 6.599914 6.886191 25 C 7.400095 5.630708 5.345061 5.240330 5.575327 26 C 3.313180 2.515603 1.525463 2.537328 2.997996 27 C 3.738936 3.583960 2.536365 3.621035 3.662654 28 C 4.396502 4.719066 3.806066 4.763653 4.651900 29 C 4.696330 5.076561 4.348409 5.118541 5.091854 30 C 4.359011 4.386289 3.844260 4.417084 4.634198 31 C 3.668915 3.103774 2.557281 3.122680 3.614924 32 H 3.131461 4.464036 5.221939 6.637961 7.639064 33 H 1.080374 2.860613 3.598106 4.874942 5.922519 34 H 4.402026 2.664049 1.930562 2.481866 3.077047 35 H 4.909899 2.738129 2.163833 1.091722 2.153310 36 H 8.162126 5.770334 5.884801 4.952558 5.661528 37 H 8.609063 6.547676 6.810595 6.305277 7.047596 38 H 10.072811 8.327277 8.545053 8.269005 8.869985 39 H 8.617793 7.278186 6.938105 7.076296 7.229285 40 H 6.859957 5.149681 4.633927 4.619294 4.804875 41 H 4.034873 3.830484 2.733434 3.865115 3.816597 42 H 5.526361 6.123514 5.431217 6.168414 6.054661 43 H 4.999469 5.062630 4.689744 5.088637 5.344962 44 H 2.720241 1.089659 2.184908 2.813064 4.225125 45 H 3.297624 1.089279 2.176735 2.737728 4.183443 46 H 6.079819 4.222639 2.784075 2.169349 1.091280 47 H 6.848235 4.710744 3.511995 2.171219 1.091845 48 H 5.884026 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771728 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487159 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288421 6.767349 27 C 4.877298 7.243262 6.561714 10.530337 7.377816 28 C 6.126836 8.530624 7.910378 11.865967 8.755134 29 C 6.576015 8.989336 8.553933 12.910056 9.549225 30 C 5.870150 8.219092 7.962902 12.722840 9.093085 31 C 4.531459 6.861650 6.611897 11.479221 7.764549 32 H 6.785738 7.984673 7.082812 8.880424 7.163859 33 H 5.739849 7.647292 7.230529 11.274138 8.085514 34 H 2.440579 4.189896 3.175293 7.094584 3.780701 35 H 2.120351 4.267123 4.331995 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581610 2.158310 38 H 6.858794 5.066144 4.644136 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401500 40 H 3.784573 4.022162 2.686852 4.590147 2.148079 41 H 4.899746 7.145541 6.290546 9.775037 6.920308 42 H 7.639172 10.054605 9.629459 13.928016 10.619023 43 H 6.510929 8.775449 8.659521 13.611420 9.864669 44 H 3.387545 5.160639 5.010402 9.858785 6.122885 45 H 2.569597 3.956148 3.547211 8.105817 4.479162 46 H 2.769332 4.791460 4.198199 8.597410 5.102195 47 H 2.685131 4.464742 4.392203 9.448004 5.588161 48 H 3.436934 5.698751 5.407210 10.257788 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025835 7.925223 6.718580 27 C 8.702363 9.609280 9.365987 8.151933 7.069593 28 C 10.082465 10.990693 10.724898 9.489892 8.430608 29 C 10.839068 11.846250 11.706691 10.527066 9.387254 30 C 10.316604 11.422691 11.445182 10.360498 9.133005 31 C 8.963087 10.091948 10.173919 9.140492 7.882354 32 H 7.932080 8.370604 8.093674 7.335662 6.839921 33 H 9.088244 10.046391 10.106999 9.216752 8.168254 34 H 5.105106 5.995799 5.839289 4.726785 3.539098 35 H 6.797043 8.065449 8.393844 7.543033 6.170830 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263769 9.056441 8.681538 7.414574 6.433131 42 H 11.915782 12.912224 12.744282 11.544228 10.425869 43 H 11.040887 12.199055 12.305118 11.267110 10.007127 44 H 7.076785 8.228991 8.539932 7.771931 6.543442 45 H 5.409908 6.503076 6.797930 6.086212 4.904895 46 H 6.455308 7.445019 7.325355 6.172327 4.940663 47 H 6.782602 7.941493 8.097293 7.135729 5.821672 48 H 7.837350 8.942433 8.944966 7.838042 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626288 5.613439 6.430347 7.190204 7.201190 33 H 3.165566 3.688777 4.093434 4.082945 3.606017 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762665 4.037391 4.989140 5.046240 4.094206 36 H 7.308996 8.318917 9.601052 10.029753 9.215689 37 H 8.331541 9.142551 10.508420 11.151106 10.504485 38 H 10.046123 10.630324 12.013487 12.839011 12.368967 39 H 8.149184 8.191939 9.477365 10.607110 10.581924 40 H 5.904984 6.139354 7.478313 8.484649 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987992 4.920369 4.975489 4.040188 45 H 3.461002 4.488551 5.708031 6.129184 5.423440 46 H 3.319643 3.649068 4.727849 5.433583 5.217393 47 H 4.007877 4.724284 5.633889 5.957078 5.405071 48 H 2.671971 3.194762 3.927382 4.236569 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466800 0.000000 33 H 3.108923 4.161388 0.000000 34 H 4.434594 5.023633 4.981199 0.000000 35 H 2.827906 7.126651 4.780181 3.483851 0.000000 36 H 7.860916 8.795591 8.574452 5.230544 5.211480 37 H 9.129060 8.393211 9.261680 5.632894 6.806445 38 H 11.022799 9.123307 10.880925 7.018006 8.931540 39 H 9.437725 7.382169 9.493423 5.012819 8.081814 40 H 7.130759 6.479321 7.590651 2.756797 5.632945 41 H 3.363415 5.279256 4.251964 3.182751 4.521277 42 H 3.383811 7.968563 4.847291 6.933355 6.052416 43 H 2.132497 7.986975 4.103275 6.554115 4.562707 44 H 2.800024 5.158785 2.677938 3.644738 2.561287 45 H 4.098952 4.602367 3.784034 2.559291 3.028786 46 H 4.242230 7.415055 6.259025 2.653797 3.060115 47 H 4.428846 8.596131 6.840323 3.881973 2.514162 48 H 3.069512 7.887965 5.750353 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815230 10.099847 7.351951 5.456928 42 H 11.091020 12.233362 13.910174 11.583265 9.503008 43 H 9.723185 11.144953 13.113459 11.541368 9.239343 44 H 6.056299 7.087351 9.032832 8.286803 6.107773 45 H 4.864617 5.513143 7.318914 6.656076 4.598701 46 H 5.799012 6.885491 8.468987 6.399599 4.061905 47 H 5.351706 6.963012 8.869607 7.555425 5.164443 48 H 6.691912 8.110871 9.929655 8.105697 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974597 4.513886 0.000000 45 H 4.571381 7.186945 6.069503 1.770132 0.000000 46 H 3.490850 6.387302 6.050756 4.763295 4.411550 47 H 4.893551 6.870190 5.983268 4.909127 4.829108 48 H 3.557947 5.131632 4.544974 4.417824 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514390298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000010 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3245 380. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000221 0.000000729 0.000000276 2 9 0.000000385 0.000001078 0.000000654 3 9 -0.000000481 0.000000434 0.000000013 4 8 -0.000000098 0.000000018 -0.000000117 5 7 0.000000710 0.000000085 0.000000180 6 7 0.000000758 -0.000000774 0.000000256 7 7 0.000000660 -0.000000527 0.000000436 8 7 -0.000000166 -0.000000107 0.000000251 9 7 -0.000000472 -0.000002108 -0.000001125 10 6 0.000000990 -0.000000754 0.000000311 11 6 0.000001178 -0.000000068 0.000000540 12 6 0.000000496 0.000000170 0.000000418 13 6 0.000000103 0.000000282 0.000000262 14 6 -0.000000211 0.000000634 0.000000033 15 6 -0.000000560 0.000000843 -0.000000056 16 6 -0.000000077 0.000000405 0.000000292 17 6 -0.000000062 0.000000228 0.000000118 18 6 0.000000021 0.000000079 -0.000000725 19 6 -0.000000445 -0.000001745 -0.000000984 20 6 -0.000000280 -0.000000526 -0.000000251 21 6 -0.000000125 -0.000000665 -0.000000405 22 6 -0.000000130 -0.000001129 -0.000000542 23 6 -0.000000298 -0.000001368 -0.000000764 24 6 -0.000000492 -0.000001150 -0.000000724 25 6 -0.000000466 -0.000000740 -0.000000580 26 6 -0.000000027 0.000000522 0.000000303 27 6 0.000000012 0.000000319 -0.000000114 28 6 -0.000000126 0.000000595 -0.000000015 29 6 -0.000000062 0.000000934 0.000000446 30 6 0.000000258 0.000001106 0.000000451 31 6 -0.000000103 0.000001124 0.000000438 32 1 0.000001015 -0.000001150 0.000000186 33 1 0.000000950 0.000000182 0.000000750 34 1 -0.000000227 -0.000000160 -0.000000125 35 1 -0.000000065 0.000000982 0.000000311 36 1 -0.000000050 0.000000236 0.000000061 37 1 0.000000061 -0.000000530 -0.000000168 38 1 -0.000000059 -0.000001262 -0.000000496 39 1 -0.000000640 -0.000001326 -0.000000926 40 1 -0.000000545 -0.000000585 -0.000000556 41 1 -0.000000289 0.000000066 -0.000000115 42 1 -0.000000056 0.000001096 0.000000428 43 1 0.000000296 0.000001421 0.000000758 44 1 0.000000595 0.000000494 0.000000567 45 1 0.000000531 -0.000000021 0.000000394 46 1 -0.000000758 0.000000546 -0.000000260 47 1 -0.000000787 0.000001042 -0.000000059 48 1 -0.000000639 0.000001045 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000062 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= -1.46D-11 DEPred=-4.64D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.58593903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 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0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12681 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.415947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978093 7.926392 6.673659 2 9 0 -1.989165 10.819281 2.821714 3 9 0 2.367795 9.375944 -0.054701 4 8 0 1.084458 8.418344 4.470067 5 7 0 1.125853 11.197540 5.089215 6 7 0 2.143421 10.918488 5.935347 7 7 0 2.702000 12.623244 4.566703 8 7 0 -0.492368 7.381518 6.489993 9 7 0 3.769344 4.254736 11.990085 10 6 0 3.060350 11.796691 5.583363 11 6 0 1.480072 12.213201 4.284153 12 6 0 -0.101785 10.427933 5.115961 13 6 0 -0.055066 9.191341 4.179759 14 6 0 -1.351210 8.339298 4.373916 15 6 0 -1.369039 7.117984 3.443987 16 6 0 -1.478381 7.879582 5.803375 17 6 0 -2.193879 7.228613 8.034160 18 6 0 -0.874559 7.012697 7.765492 19 6 0 2.985404 4.722518 11.278605 20 6 0 0.120998 6.429779 8.682262 21 6 0 -0.114509 6.371275 10.060173 22 6 0 0.818182 5.809976 10.914146 23 6 0 2.013885 5.301840 10.397241 24 6 0 2.264431 5.361898 9.023767 25 6 0 1.322486 5.922373 8.177978 26 6 0 0.069891 9.649339 2.730048 27 6 0 1.179050 9.294846 1.966302 28 6 0 1.283534 9.734255 0.658462 29 6 0 0.320778 10.524769 0.057943 30 6 0 -0.791012 10.885664 0.808411 31 6 0 -0.892821 10.445743 2.114734 32 1 0 4.018963 11.848068 6.080470 33 1 0 0.824892 12.618553 3.526763 34 1 0 0.912623 7.973296 5.323006 35 1 0 -2.207687 8.974853 4.140731 36 1 0 -2.744151 7.002802 8.934763 37 1 0 -1.027620 6.781998 10.475283 38 1 0 0.628822 5.770730 11.980390 39 1 0 3.191721 4.967746 8.624609 40 1 0 1.511265 5.963568 7.112534 41 1 0 1.954032 8.677363 2.399025 42 1 0 0.441159 10.847271 -0.969005 43 1 0 -1.579451 11.502648 0.394550 44 1 0 -0.929738 11.081016 4.841493 45 1 0 -0.239906 10.104660 6.146954 46 1 0 -0.486948 6.499183 3.616880 47 1 0 -2.260055 6.514199 3.627453 48 1 0 -1.377328 7.427952 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917750 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647812 4.234232 4.799737 0.000000 5 N 5.482085 3.871431 5.596472 2.847629 0.000000 6 N 5.977261 5.175212 6.189544 3.085315 1.352499 7 N 7.665712 5.320367 5.658094 4.506325 2.188582 8 N 2.551362 5.245463 7.415610 2.764324 4.375254 9 N 9.342021 12.661465 13.163130 9.005272 10.139655 10 C 7.254706 5.837777 6.174740 4.069006 2.084573 11 C 6.630363 4.014641 5.259632 3.819950 1.343563 12 C 4.117922 2.996485 5.825912 2.421322 1.449174 13 C 4.045210 2.869706 4.882109 1.407237 2.499303 14 C 2.847114 2.994434 5.875226 2.438846 3.849291 15 C 3.697750 3.804126 5.594920 2.960308 5.057078 16 C 1.734566 4.218179 7.165837 2.938727 4.277956 17 C 1.718386 6.332804 9.531504 4.986553 5.953630 18 C 2.540038 6.338246 8.789380 4.083309 5.355093 19 C 8.187407 11.551444 12.267014 7.976774 9.148355 20 C 3.984808 7.620140 9.490127 4.756599 6.054029 21 C 4.699678 8.700251 10.839766 6.072668 7.038591 22 C 6.072285 9.922791 11.637570 6.957057 7.940424 23 C 6.758193 10.190935 11.223487 6.760756 7.982670 24 C 6.291557 9.292016 9.926823 5.609847 7.129641 25 C 4.977353 7.977236 8.988705 4.476062 6.116086 26 C 5.273596 2.369995 3.620765 2.360584 3.012914 27 C 6.427574 3.618454 2.346091 2.654438 3.657275 28 C 7.590285 4.070319 1.346332 4.037275 4.668794 29 C 7.835931 3.614001 2.350057 4.948441 5.139500 30 C 6.923998 2.343793 3.605867 4.797164 4.700736 31 C 5.610640 1.356952 4.059869 3.683418 3.672571 32 H 8.043022 6.911982 6.817483 4.792465 3.126637 33 H 6.810435 3.413706 5.071681 4.312650 2.133332 34 H 4.118754 4.772469 5.744970 0.977292 3.239734 35 H 2.847546 2.278042 6.220737 3.355053 4.117336 36 H 2.453637 7.246025 10.610101 6.049423 6.881933 37 H 4.423384 8.706396 11.363889 6.572756 7.290007 38 H 6.768907 10.780680 12.683257 7.976366 8.785534 39 H 7.115222 9.734250 9.769416 5.797190 7.455009 40 H 4.919311 7.364922 7.984184 3.631903 5.624662 41 H 6.569803 4.507247 2.584566 2.261076 3.778133 42 H 8.867533 4.502978 2.590885 5.991413 6.106842 43 H 7.360232 2.554600 4.506157 5.763608 5.426936 44 H 4.183808 2.295735 6.144405 3.359280 2.073740 45 H 3.538353 3.824632 6.766953 2.722049 2.044137 46 H 4.193641 4.642434 5.468622 2.623056 5.181067 47 H 3.433546 4.388203 6.569995 3.939738 5.961108 48 H 4.592859 3.472061 4.882121 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445803 6.432629 0.000000 9 N 9.149266 11.237338 7.628235 0.000000 10 C 1.317533 1.358382 5.739123 9.921182 0.000000 11 C 2.200627 1.319500 5.665811 11.311911 2.087752 12 C 2.439874 3.603094 3.364694 10.017365 3.477221 13 C 3.301283 4.419174 2.967132 9.999869 4.296949 14 C 4.615488 5.900668 2.476435 10.045385 5.733951 15 C 5.743525 6.938425 3.180590 10.374824 6.788720 16 C 4.729674 6.442614 1.300666 8.885578 5.999353 17 C 6.068967 8.068144 2.302819 7.749407 7.381102 18 C 5.264298 7.382565 1.381665 6.857068 6.567480 19 C 8.224924 10.370700 6.488142 1.157405 9.082143 20 C 5.637751 7.871366 2.467401 5.383580 6.859061 21 C 6.541374 8.786242 3.729551 4.825828 7.717298 22 C 7.255452 9.500496 4.874466 3.505107 8.323781 23 C 7.174399 9.384649 5.086546 2.591373 8.151785 24 C 6.358354 8.531356 4.254270 3.505655 7.340056 25 C 5.537552 7.736022 2.876125 4.827037 6.652805 26 C 4.022960 4.375548 4.426774 11.337371 4.657830 27 C 4.395401 4.489955 5.188279 11.514711 4.783477 28 C 5.476069 5.062870 6.534214 12.830046 5.627199 29 C 6.166111 5.513868 7.205033 13.913373 6.297087 30 C 5.907406 5.417110 6.681961 13.776643 6.201865 31 C 4.902993 4.865841 5.356559 12.553363 5.429918 32 H 2.098294 2.150995 6.361594 9.625204 1.081061 33 H 3.229553 2.145934 6.159743 12.257693 3.146797 34 H 3.250228 5.039433 1.919911 8.150981 4.393048 35 H 5.092200 6.131659 3.316635 10.936945 6.147860 36 H 6.943879 8.962694 3.345274 7.701460 8.240479 37 H 6.912096 9.107225 4.065521 5.629613 8.111075 38 H 8.083066 10.306200 5.830623 3.487293 9.118470 39 H 6.613803 8.678311 4.894424 3.488332 7.476692 40 H 5.131921 7.228443 2.532327 5.639995 6.226022 41 H 4.190953 4.563799 4.939646 10.716503 4.592838 42 H 7.111459 6.237752 8.277655 14.915642 7.120049 43 H 6.700855 6.082222 7.437733 14.683265 6.966922 44 H 3.266074 3.955186 4.073712 10.944489 4.121088 45 H 2.527319 4.182735 2.756250 9.189009 3.751306 46 H 5.641311 6.969626 3.005548 9.657335 6.671880 47 H 6.641892 7.926198 3.474348 10.554262 7.748356 48 H 6.090498 6.952437 4.187102 11.338897 6.994788 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391045 1.551714 0.000000 14 C 4.799098 2.544424 1.563222 0.000000 15 C 5.897842 3.918825 2.562556 1.535152 0.000000 16 C 5.462668 2.976852 2.526394 1.506939 2.481673 17 C 7.239240 4.809199 4.825270 3.916772 4.665007 18 C 6.686498 4.391017 4.274989 3.672853 4.350977 19 C 10.358510 8.947664 8.922357 8.919756 9.277967 20 C 7.391781 5.362217 5.284861 4.937155 5.489386 21 C 8.368584 6.395457 6.521930 6.142968 6.775347 22 C 9.241007 7.469325 7.586050 7.340187 7.892914 23 C 9.242387 7.657990 7.620095 7.538598 7.942940 24 C 8.367767 6.821630 6.596143 6.599915 6.886210 25 C 7.400083 5.630681 5.345049 5.240330 5.575344 26 C 3.313192 2.515603 1.525463 2.537329 2.997996 27 C 3.738963 3.583961 2.536365 3.621035 3.662654 28 C 4.396525 4.719067 3.806066 4.763652 4.651899 29 C 4.696340 5.076562 4.348409 5.118540 5.091852 30 C 4.359008 4.386290 3.844260 4.417084 4.634198 31 C 3.668911 3.103774 2.557281 3.122681 3.614924 32 H 3.131461 4.464037 5.221935 6.637963 7.639064 33 H 1.080374 2.860611 3.598126 4.874947 5.922536 34 H 4.402046 2.664045 1.930561 2.481868 3.077052 35 H 4.909892 2.738127 2.163832 1.091723 2.153310 36 H 8.162138 5.770344 5.884806 4.952558 5.661521 37 H 8.609099 6.547698 6.810611 6.305281 7.047594 38 H 10.072841 8.327287 8.545064 8.269009 8.869989 39 H 8.617768 7.278148 6.938088 7.076297 7.229308 40 H 6.859929 5.149639 4.633905 4.619294 4.804899 41 H 4.034909 3.830485 2.733434 3.865114 3.816597 42 H 5.526371 6.123516 5.431217 6.168413 6.054659 43 H 4.999457 5.062630 4.689744 5.088637 5.344961 44 H 2.720230 1.089659 2.184907 2.813057 4.225119 45 H 3.297620 1.089279 2.176735 2.737730 4.183444 46 H 6.079838 4.222638 2.784074 2.169349 1.091280 47 H 6.848242 4.710743 3.511995 2.171219 1.091845 48 H 5.884037 4.244480 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027133 2.500932 3.716509 1.399115 22 C 5.973060 4.402199 3.771728 2.451988 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753900 2.487159 3.717370 1.398334 26 C 3.869693 6.254452 5.761906 10.288421 6.767350 27 C 4.877299 7.243264 6.561716 10.530342 7.377819 28 C 6.126836 8.530626 7.910380 11.865973 8.755137 29 C 6.576016 8.989338 8.553934 12.910059 9.549227 30 C 5.870151 8.219095 7.962903 12.722840 9.093086 31 C 4.531461 6.861653 6.611898 11.479219 7.764549 32 H 6.785754 7.984715 7.082843 8.880445 7.163889 33 H 5.739850 7.647291 7.230530 11.274140 8.085515 34 H 2.440581 4.189900 3.175296 7.094586 3.780703 35 H 2.120352 4.267123 4.331994 9.797948 5.703129 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820228 2.742026 2.723898 4.581610 2.158310 38 H 6.858795 5.066141 4.644136 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784572 4.022166 2.686853 4.590147 2.148079 41 H 4.899746 7.145544 6.290549 9.775044 6.920312 42 H 7.639172 10.054606 9.629460 13.928020 10.619025 43 H 6.510930 8.775451 8.659521 13.611419 9.864669 44 H 3.387537 5.160638 5.010392 9.858765 6.122872 45 H 2.569599 3.956161 3.547208 8.105796 4.479151 46 H 2.769332 4.791455 4.198204 8.597430 5.102206 47 H 2.685130 4.464733 4.392205 9.448021 5.588170 48 H 3.436935 5.698746 5.407213 10.257804 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031838 9.070838 9.025835 7.925216 6.718572 27 C 8.702374 9.609291 9.365991 8.151929 7.069588 28 C 10.082476 10.990704 10.724903 9.489889 8.430604 29 C 10.839077 11.846258 11.706694 10.527062 9.387249 30 C 10.316611 11.422697 11.445182 10.360492 9.132998 31 C 8.963094 10.091953 10.173917 9.140484 7.882346 32 H 7.932142 8.370662 8.093698 7.335651 6.839911 33 H 9.088256 10.046402 10.107000 9.216743 8.168244 34 H 5.105117 5.995809 5.839291 4.726777 3.539087 35 H 6.797043 8.065450 8.393843 7.543031 6.170828 36 H 2.929231 4.246294 5.260325 5.271279 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263782 9.056454 8.681544 7.414571 6.433127 42 H 11.915791 12.912234 12.744286 11.544225 10.425865 43 H 11.040892 12.199060 12.305117 11.267103 10.007120 44 H 7.076784 8.228986 8.539914 7.771901 6.543412 45 H 5.409914 6.503075 6.797911 6.086177 4.904860 46 H 6.455314 7.445029 7.325373 6.172352 4.940686 47 H 6.782601 7.941497 8.097309 7.135754 5.821696 48 H 7.837354 8.942441 8.944980 7.838061 6.554914 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626269 5.613415 6.430315 7.190168 7.201158 33 H 3.165598 3.688833 4.093492 4.082986 3.606035 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308999 8.318919 9.601054 10.029755 9.215691 37 H 8.331557 9.142569 10.508436 11.151121 10.504498 38 H 10.046135 10.630339 12.013502 12.839023 12.368977 39 H 8.149171 8.191929 9.477357 10.607101 10.581912 40 H 5.904967 6.139339 7.478301 8.484637 8.322828 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739919 3.987996 4.920375 4.975496 4.040193 45 H 3.461002 4.488551 5.708031 6.129186 5.423442 46 H 3.319642 3.649067 4.727847 5.433581 5.217392 47 H 4.007877 4.724284 5.633888 5.957078 5.405071 48 H 2.671971 3.194762 3.927381 4.236568 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466776 0.000000 33 H 3.108933 4.161388 0.000000 34 H 4.434595 5.023640 4.981224 0.000000 35 H 2.827906 7.126649 4.780172 3.483852 0.000000 36 H 7.860919 8.795641 8.574450 5.230549 5.211479 37 H 9.129073 8.393298 9.261701 5.632912 6.806447 38 H 11.022808 9.123385 10.880943 7.018020 8.931541 39 H 9.437712 7.382127 9.493406 5.012804 8.081811 40 H 7.130744 6.479278 7.590630 2.756771 5.632943 41 H 3.363415 5.279237 4.252026 3.182752 4.521277 42 H 3.383811 7.968524 4.847332 6.933355 6.052416 43 H 2.132497 7.986942 4.103276 6.554116 4.562708 44 H 2.800026 5.158786 2.677921 3.644732 2.561278 45 H 4.098955 4.602375 3.784026 2.559283 3.028788 46 H 4.242230 7.415058 6.259052 2.653803 3.060115 47 H 4.428846 8.596134 6.840334 3.881977 2.514162 48 H 3.069512 7.887957 5.750374 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708587 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744375 4.292301 4.950951 2.470216 0.000000 41 H 8.221493 8.815249 10.099864 7.351941 5.456912 42 H 11.091022 12.233376 13.910188 11.583257 9.502997 43 H 9.723187 11.144964 13.113467 11.541356 9.239330 44 H 6.056301 7.087364 9.032834 8.286764 6.107732 45 H 4.864632 5.513167 7.318922 6.656029 4.598650 46 H 5.799006 6.885492 8.468995 6.399629 4.061937 47 H 5.351693 6.963002 8.869606 7.555458 5.164478 48 H 6.691905 8.110871 9.929661 8.105720 5.719934 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478764 5.974603 4.513890 0.000000 45 H 4.571380 7.186946 6.069506 1.770132 0.000000 46 H 3.490849 6.387300 6.050755 4.763291 4.411550 47 H 4.893551 6.870189 5.983268 4.909119 4.829109 48 H 3.557948 5.131630 4.544973 4.417820 4.745007 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4509059342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000001 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3043 2478. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000355 0.000000683 0.000000144 2 9 0.000000287 0.000001105 0.000000660 3 9 -0.000000504 0.000000467 0.000000006 4 8 -0.000000327 0.000000117 -0.000000001 5 7 0.000000633 -0.000000566 0.000000492 6 7 0.000000487 -0.000000290 0.000000115 7 7 0.000001381 -0.000000656 0.000000330 8 7 -0.000000111 -0.000000099 -0.000000118 9 7 -0.000000510 -0.000002124 -0.000001146 10 6 0.000000865 -0.000000718 0.000000444 11 6 0.000000980 0.000000062 0.000000622 12 6 0.000000456 0.000000204 0.000000436 13 6 0.000000254 0.000000492 0.000000019 14 6 -0.000000253 0.000000437 0.000000239 15 6 -0.000000458 0.000000848 -0.000000060 16 6 -0.000000732 0.000000754 -0.000000170 17 6 -0.000000171 0.000000254 0.000000178 18 6 -0.000000148 -0.000000066 -0.000000166 19 6 -0.000000298 -0.000001777 -0.000000893 20 6 -0.000000177 -0.000000562 -0.000000207 21 6 -0.000000052 -0.000000675 -0.000000358 22 6 -0.000000114 -0.000001101 -0.000000534 23 6 -0.000000480 -0.000001302 -0.000000759 24 6 -0.000000485 -0.000001196 -0.000000791 25 6 -0.000000465 -0.000000780 -0.000000551 26 6 0.000000007 0.000000503 0.000000190 27 6 -0.000000400 0.000000461 0.000000185 28 6 0.000000099 0.000000465 -0.000000007 29 6 -0.000000111 0.000000985 0.000000394 30 6 0.000000070 0.000001150 0.000000560 31 6 0.000000385 0.000000786 0.000000570 32 1 0.000000957 -0.000001109 0.000000163 33 1 0.000000859 0.000000185 0.000000537 34 1 -0.000000091 -0.000000145 -0.000000201 35 1 -0.000000008 0.000000872 0.000000350 36 1 -0.000000010 0.000000226 0.000000071 37 1 0.000000055 -0.000000458 -0.000000180 38 1 -0.000000017 -0.000001224 -0.000000545 39 1 -0.000000660 -0.000001379 -0.000000921 40 1 -0.000000571 -0.000000612 -0.000000619 41 1 -0.000000277 0.000000100 -0.000000144 42 1 -0.000000044 0.000001114 0.000000359 43 1 0.000000271 0.000001433 0.000000698 44 1 0.000000694 0.000000459 0.000000663 45 1 0.000000632 0.000000036 0.000000274 46 1 -0.000000839 0.000000567 -0.000000303 47 1 -0.000000782 0.000001036 -0.000000070 48 1 -0.000000635 0.000001039 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000092 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= 5.46D-12 DEPred=-1.42D-11 R=-3.85D-01 Trust test=-3.85D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.78804099D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27218 0.72782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 0.00000 -0.00000 1.89559 A38 1.88808 0.00000 -0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 -0.00000 0.00000 2.14202 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 0.00000 -0.00000 2.08962 A61 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 -0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 -0.00000 -0.00000 -0.00000 2.14055 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 -0.00000 0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 -0.00000 0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 -0.00000 0.00000 0.00000 2.05366 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D2 3.11344 0.00000 0.00000 -0.00000 0.00000 3.11344 D3 0.00683 -0.00000 -0.00000 0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27110 0.00000 0.00001 0.00000 0.00001 1.27111 D6 -0.83633 -0.00000 0.00001 0.00000 0.00001 -0.83633 D7 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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=-4.121654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926404 6.673664 2 9 0 -1.989173 10.819272 2.821706 3 9 0 2.367801 9.375950 -0.054695 4 8 0 1.084458 8.418356 4.470072 5 7 0 1.125845 11.197545 5.089219 6 7 0 2.143396 10.918504 5.935374 7 7 0 2.702007 12.623232 4.566708 8 7 0 -0.492368 7.381517 6.489991 9 7 0 3.769345 4.254721 11.990074 10 6 0 3.060336 11.796697 5.583390 11 6 0 1.480082 12.213190 4.284144 12 6 0 -0.101795 10.427941 5.115958 13 6 0 -0.055069 9.191346 4.179759 14 6 0 -1.351210 8.339297 4.373915 15 6 0 -1.369030 7.117981 3.443989 16 6 0 -1.478381 7.879584 5.803375 17 6 0 -2.193874 7.228625 8.034165 18 6 0 -0.874557 7.012702 7.765492 19 6 0 2.985406 4.722507 11.278596 20 6 0 0.121000 6.429780 8.682260 21 6 0 -0.114497 6.371291 10.060173 22 6 0 0.818194 5.809988 10.914144 23 6 0 2.013887 5.301833 10.397234 24 6 0 2.264423 5.361877 9.023757 25 6 0 1.322479 5.922356 8.177971 26 6 0 0.069888 9.649340 2.730048 27 6 0 1.179051 9.294851 1.966305 28 6 0 1.283536 9.734258 0.658464 29 6 0 0.320778 10.524766 0.057941 30 6 0 -0.791015 10.885657 0.808406 31 6 0 -0.892826 10.445738 2.114730 32 1 0 4.018940 11.848079 6.080513 33 1 0 0.824918 12.618529 3.526736 34 1 0 0.912621 7.973305 5.323009 35 1 0 -2.207690 8.974847 4.140727 36 1 0 -2.744145 7.002818 8.934769 37 1 0 -1.027600 6.782029 10.475287 38 1 0 0.628842 5.770754 11.980390 39 1 0 3.191705 4.967710 8.624596 40 1 0 1.511249 5.963540 7.112525 41 1 0 1.954035 8.677373 2.399031 42 1 0 0.441159 10.847266 -0.969007 43 1 0 -1.579457 11.502636 0.394541 44 1 0 -0.929746 11.081024 4.841484 45 1 0 -0.239922 10.104670 6.146951 46 1 0 -0.486937 6.499184 3.616887 47 1 0 -2.260044 6.514192 3.627454 48 1 0 -1.377318 7.427946 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647808 4.234231 4.799737 0.000000 5 N 5.482071 3.871439 5.596473 2.847621 0.000000 6 N 5.977236 5.175221 6.189569 3.085320 1.352499 7 N 7.665700 5.320384 5.658083 4.506305 2.188582 8 N 2.551362 5.245465 7.415608 2.764324 4.375254 9 N 9.342020 12.661470 13.163122 9.005271 10.139660 10 C 7.254684 5.837791 6.174757 4.069000 2.084573 11 C 6.630356 4.014656 5.259610 3.819928 1.343563 12 C 4.117912 2.996486 5.825911 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407237 2.499302 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697758 3.804125 5.594919 2.960308 5.057076 16 C 1.734566 4.218178 7.165837 2.938727 4.277952 17 C 1.718386 6.332802 9.531503 4.986550 5.953619 18 C 2.540037 6.338247 8.789377 4.083307 5.355087 19 C 8.187407 11.551449 12.267007 7.976772 9.148359 20 C 3.984808 7.620142 9.490123 4.756597 6.054027 21 C 4.699679 8.700250 10.839757 6.072659 7.038577 22 C 6.072286 9.922792 11.637560 6.957050 7.940414 23 C 6.758193 10.190939 11.223480 6.760754 7.982673 24 C 6.291556 9.292023 9.926821 5.609852 7.129655 25 C 4.977352 7.977243 8.988704 4.476068 6.116100 26 C 5.273593 2.369995 3.620765 2.360584 3.012917 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668797 29 C 7.835930 3.614001 2.350057 4.948441 5.139506 30 C 6.923997 2.343793 3.605867 4.797163 4.700743 31 C 5.610637 1.356952 4.059869 3.683418 3.672578 32 H 8.042996 6.911996 6.817511 4.792463 3.126637 33 H 6.810438 3.413722 5.071632 4.312621 2.133332 34 H 4.118749 4.772469 5.744969 0.977292 3.239730 35 H 2.847546 2.278041 6.220737 3.355054 4.117339 36 H 2.453638 7.246023 10.610100 6.049419 6.881920 37 H 4.423385 8.706392 11.363877 6.572743 7.289982 38 H 6.768908 10.780678 12.683244 7.976356 8.785517 39 H 7.115221 9.734260 9.769417 5.797199 7.455033 40 H 4.919308 7.364931 7.984188 3.631918 5.624688 41 H 6.569801 4.507247 2.584567 2.261076 3.778131 42 H 8.867532 4.502978 2.590885 5.991413 6.106848 43 H 7.360230 2.554600 4.506157 5.763608 5.426945 44 H 4.183804 2.295735 6.144401 3.359280 2.073742 45 H 3.538337 3.824629 6.766954 2.722050 2.044136 46 H 4.193648 4.642433 5.468622 2.623057 5.181064 47 H 3.433559 4.388202 6.569994 3.939738 5.961107 48 H 4.592867 3.472060 4.882120 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445799 6.432622 0.000000 9 N 9.149268 11.237328 7.628235 0.000000 10 C 1.317533 1.358382 5.739115 9.921174 0.000000 11 C 2.200627 1.319500 5.665808 11.311910 2.087752 12 C 2.439873 3.603094 3.364701 10.017377 3.477220 13 C 3.301289 4.419168 2.967133 9.999871 4.296950 14 C 4.615489 5.900665 2.476434 10.045383 5.733950 15 C 5.743528 6.938417 3.180584 10.374812 6.788719 16 C 4.729665 6.442607 1.300666 8.885578 5.999343 17 C 6.068941 8.068129 2.302819 7.749407 7.381078 18 C 5.264282 7.382553 1.381664 6.857067 6.567462 19 C 8.224924 10.370690 6.488142 1.157405 9.082133 20 C 5.637740 7.871354 2.467401 5.383580 6.859044 21 C 6.541345 8.786218 3.729550 4.825828 7.717265 22 C 7.255429 9.500473 4.874465 3.505107 8.323751 23 C 7.174396 9.384638 5.086546 2.591374 8.151773 24 C 6.358370 8.531357 4.254271 3.505655 7.340063 25 C 5.537567 7.736024 2.876125 4.827037 6.652810 26 C 4.022976 4.375547 4.426774 11.337371 4.657841 27 C 4.395421 4.489946 5.188278 11.514707 4.783490 28 C 5.476092 5.062866 6.534212 12.830041 5.627217 29 C 6.166133 5.513873 7.205032 13.913370 6.297109 30 C 5.907424 5.417122 6.681961 13.776644 6.201885 31 C 4.903007 4.865851 5.356559 12.553364 5.429934 32 H 2.098294 2.150995 6.361583 9.625190 1.081061 33 H 3.229553 2.145934 6.159742 12.257693 3.146797 34 H 3.250231 5.039417 1.919910 8.150981 4.393041 35 H 5.092201 6.131664 3.316635 10.936946 6.147862 36 H 6.943848 8.962678 3.345274 7.701459 8.240450 37 H 6.912051 9.107191 4.065519 5.629613 8.111028 38 H 8.083033 10.306171 5.830622 3.487293 9.118430 39 H 6.613835 8.678323 4.894425 3.488332 7.476715 40 H 5.131955 7.228457 2.532329 5.639995 6.226046 41 H 4.190972 4.563780 4.939644 10.716497 4.592845 42 H 7.111482 6.237759 8.277653 14.915638 7.120072 43 H 6.700871 6.082241 7.437734 14.683267 6.966944 44 H 3.266070 3.955192 4.073724 10.944506 4.121088 45 H 2.527310 4.182735 2.756260 9.189027 3.751301 46 H 5.641314 6.969612 3.005540 9.657319 6.671876 47 H 6.641893 7.926192 3.474342 10.554248 7.748354 48 H 6.090505 6.952431 4.187097 11.338884 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391036 1.551714 0.000000 14 C 4.799096 2.544425 1.563223 0.000000 15 C 5.897834 3.918826 2.562556 1.535152 0.000000 16 C 5.462664 2.976853 2.526394 1.506939 2.481673 17 C 7.239233 4.809195 4.825267 3.916772 4.665010 18 C 6.686492 4.391019 4.274989 3.672852 4.350974 19 C 10.358507 8.947675 8.922359 8.919754 9.277956 20 C 7.391776 5.362223 5.284861 4.937154 5.489380 21 C 8.368571 6.395454 6.521925 6.142966 6.775344 22 C 9.240995 7.469326 7.586047 7.340184 7.892909 23 C 9.242384 7.658000 7.620097 7.538596 7.942930 24 C 8.367773 6.821649 6.596150 6.599914 6.886196 25 C 7.400089 5.630700 5.345057 5.240330 5.575332 26 C 3.313184 2.515603 1.525463 2.537328 2.997996 27 C 3.738944 3.583960 2.536365 3.621035 3.662653 28 C 4.396509 4.719067 3.806066 4.763652 4.651899 29 C 4.696334 5.076562 4.348409 5.118540 5.091852 30 C 4.359012 4.386289 3.844260 4.417084 4.634197 31 C 3.668915 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464036 5.221939 6.637962 7.639064 33 H 1.080374 2.860612 3.598111 4.874944 5.922523 34 H 4.402031 2.664048 1.930562 2.481866 3.077048 35 H 4.909897 2.738129 2.163833 1.091723 2.153310 36 H 8.162131 5.770338 5.884803 4.952558 5.661525 37 H 8.609078 6.547686 6.810601 6.305279 7.047594 38 H 10.072824 8.327283 8.545058 8.269006 8.869985 39 H 8.617781 7.278173 6.938099 7.076296 7.229292 40 H 6.859944 5.149667 4.633918 4.619293 4.804882 41 H 4.034883 3.830485 2.733434 3.865114 3.816596 42 H 5.526365 6.123515 5.431217 6.168413 6.054659 43 H 4.999468 5.062630 4.689744 5.088637 5.344961 44 H 2.720239 1.089659 2.184908 2.813062 4.225123 45 H 3.297623 1.089279 2.176735 2.737729 4.183443 46 H 6.079824 4.222639 2.784074 2.169349 1.091280 47 H 6.848237 4.710744 3.511995 2.171219 1.091845 48 H 5.884029 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771728 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288421 6.767349 27 C 4.877298 7.243262 6.561714 10.530338 7.377816 28 C 6.126836 8.530624 7.910378 11.865968 8.755134 29 C 6.576015 8.989337 8.553933 12.910056 9.549225 30 C 5.870151 8.219094 7.962903 12.722840 9.093085 31 C 4.531460 6.861651 6.611898 11.479220 7.764549 32 H 6.785742 7.984684 7.082820 8.880429 7.163867 33 H 5.739850 7.647294 7.230531 11.274139 8.085515 34 H 2.440579 4.189896 3.175293 7.094585 3.780701 35 H 2.120352 4.267123 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742028 2.723898 4.581610 2.158310 38 H 6.858794 5.066143 4.644136 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401500 40 H 3.784572 4.022164 2.686852 4.590147 2.148079 41 H 4.899746 7.145541 6.290546 9.775038 6.920308 42 H 7.639172 10.054605 9.629459 13.928017 10.619023 43 H 6.510930 8.775450 8.659521 13.611420 9.864670 44 H 3.387543 5.160641 5.010401 9.858781 6.122883 45 H 2.569598 3.956153 3.547211 8.105813 4.479160 46 H 2.769332 4.791458 4.198199 8.597414 5.102197 47 H 2.685131 4.464739 4.392203 9.448008 5.588163 48 H 3.436934 5.698749 5.407210 10.257792 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070834 9.025835 7.925220 6.718576 27 C 8.702366 9.609283 9.365987 8.151930 7.069590 28 C 10.082469 10.990697 10.724898 9.489889 8.430605 29 C 10.839071 11.846253 11.706691 10.527063 9.387250 30 C 10.316607 11.422693 11.445182 10.360495 9.133001 31 C 8.963090 10.091951 10.173919 9.140489 7.882351 32 H 7.932099 8.370622 8.093680 7.335655 6.839914 33 H 9.088250 10.046397 10.107000 9.216748 8.168250 34 H 5.105109 5.995802 5.839290 4.726781 3.539093 35 H 6.797044 8.065450 8.393844 7.543032 6.170829 36 H 2.929234 4.246296 5.260325 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263772 9.056444 8.681538 7.414571 6.433128 42 H 11.915785 12.912227 12.744283 11.544225 10.425866 43 H 11.040890 12.199058 12.305118 11.267108 10.007124 44 H 7.076788 8.228993 8.539929 7.771922 6.543433 45 H 5.409913 6.503079 6.797927 6.086202 4.904885 46 H 6.455308 7.445020 7.325359 6.172334 4.940669 47 H 6.782600 7.941493 8.097297 7.135736 5.821679 48 H 7.837350 8.942435 8.944969 7.838047 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626285 5.613435 6.430341 7.190197 7.201183 33 H 3.165575 3.688793 4.093451 4.082957 3.606023 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308997 8.318917 9.601053 10.029753 9.215690 37 H 8.331548 9.142558 10.508426 11.151112 10.504491 38 H 10.046128 10.630329 12.013492 12.839015 12.368972 39 H 8.149178 8.191934 9.477360 10.607105 10.581919 40 H 5.904977 6.139346 7.478306 8.484642 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739918 3.987993 4.920371 4.975492 4.040190 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319642 3.649067 4.727847 5.433581 5.217392 47 H 4.007877 4.724283 5.633887 5.957077 5.405070 48 H 2.671970 3.194761 3.927380 4.236567 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466795 0.000000 33 H 3.108927 4.161388 0.000000 34 H 4.434594 5.023634 4.981205 0.000000 35 H 2.827906 7.126651 4.780180 3.483851 0.000000 36 H 7.860917 8.795604 8.574453 5.230544 5.211480 37 H 9.129066 8.393239 9.261691 5.632900 6.806446 38 H 11.022804 9.123332 10.880935 7.018011 8.931542 39 H 9.437720 7.382151 9.493414 5.012813 8.081812 40 H 7.130753 6.479302 7.590640 2.756787 5.632944 41 H 3.363415 5.279253 4.251980 3.182751 4.521277 42 H 3.383811 7.968556 4.847303 6.933355 6.052416 43 H 2.132497 7.986968 4.103276 6.554116 4.562708 44 H 2.800025 5.158785 2.677934 3.644736 2.561285 45 H 4.098953 4.602368 3.784032 2.559288 3.028786 46 H 4.242230 7.415056 6.259032 2.653799 3.060115 47 H 4.428846 8.596132 6.840326 3.881974 2.514162 48 H 3.069511 7.887963 5.750358 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815236 10.099852 7.351945 5.456920 42 H 11.091021 12.233367 13.910179 11.583260 9.503001 43 H 9.723186 11.144959 13.113464 11.541363 9.239337 44 H 6.056302 7.087360 9.032837 8.286791 6.107759 45 H 4.864622 5.513155 7.318920 6.656061 4.598684 46 H 5.799010 6.885490 8.468988 6.399607 4.061914 47 H 5.351701 6.963007 8.869605 7.555436 5.164454 48 H 6.691910 8.110870 9.929656 8.105703 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478761 5.974599 4.513887 0.000000 45 H 4.571381 7.186945 6.069504 1.770132 0.000000 46 H 3.490849 6.387300 6.050755 4.763294 4.411550 47 H 4.893550 6.870188 5.983267 4.909125 4.829108 48 H 3.557946 5.131630 4.544973 4.417823 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512364201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3043 2478. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000139 0.000000678 0.000000216 2 9 0.000000355 0.000001096 0.000000648 3 9 -0.000000429 0.000000433 -0.000000034 4 8 -0.000000213 0.000000039 -0.000000063 5 7 0.000000762 -0.000000200 0.000000341 6 7 0.000000610 -0.000000523 0.000000212 7 7 0.000001016 -0.000000493 0.000000371 8 7 -0.000000164 -0.000000006 -0.000000119 9 7 -0.000000523 -0.000002089 -0.000001172 10 6 0.000000918 -0.000000832 0.000000372 11 6 0.000000967 -0.000000080 0.000000565 12 6 0.000000482 0.000000189 0.000000423 13 6 0.000000120 0.000000353 0.000000109 14 6 -0.000000204 0.000000585 0.000000196 15 6 -0.000000548 0.000000847 -0.000000049 16 6 -0.000000390 0.000000583 -0.000000033 17 6 -0.000000160 0.000000265 0.000000105 18 6 -0.000000143 -0.000000074 -0.000000168 19 6 -0.000000288 -0.000001830 -0.000000843 20 6 -0.000000207 -0.000000534 -0.000000253 21 6 -0.000000093 -0.000000687 -0.000000349 22 6 -0.000000194 -0.000001077 -0.000000531 23 6 -0.000000406 -0.000001316 -0.000000800 24 6 -0.000000472 -0.000001177 -0.000000799 25 6 -0.000000437 -0.000000753 -0.000000569 26 6 -0.000000001 0.000000547 0.000000225 27 6 -0.000000227 0.000000404 0.000000078 28 6 -0.000000063 0.000000536 0.000000051 29 6 -0.000000074 0.000000969 0.000000378 30 6 0.000000130 0.000001134 0.000000549 31 6 0.000000200 0.000000912 0.000000518 32 1 0.000001002 -0.000001123 0.000000185 33 1 0.000000925 0.000000177 0.000000651 34 1 -0.000000143 -0.000000148 -0.000000177 35 1 -0.000000009 0.000000912 0.000000353 36 1 -0.000000027 0.000000239 0.000000064 37 1 0.000000069 -0.000000504 -0.000000169 38 1 -0.000000039 -0.000001243 -0.000000516 39 1 -0.000000643 -0.000001354 -0.000000928 40 1 -0.000000544 -0.000000608 -0.000000597 41 1 -0.000000289 0.000000090 -0.000000145 42 1 -0.000000052 0.000001108 0.000000383 43 1 0.000000279 0.000001429 0.000000723 44 1 0.000000653 0.000000462 0.000000607 45 1 0.000000554 0.000000040 0.000000334 46 1 -0.000000790 0.000000555 -0.000000281 47 1 -0.000000770 0.000001040 -0.000000071 48 1 -0.000000639 0.000001029 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.46D-11 DEPred=-4.12D-11 R=-3.53D-01 Trust test=-3.53D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.47317956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 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 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.927068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926416 6.673669 2 9 0 -1.989181 10.819264 2.821697 3 9 0 2.367806 9.375954 -0.054690 4 8 0 1.084457 8.418369 4.470078 5 7 0 1.125837 11.197551 5.089222 6 7 0 2.143373 10.918521 5.935401 7 7 0 2.702016 12.623220 4.566712 8 7 0 -0.492368 7.381518 6.489990 9 7 0 3.769347 4.254705 11.990062 10 6 0 3.060322 11.796704 5.583417 11 6 0 1.480093 12.213178 4.284134 12 6 0 -0.101805 10.427949 5.115954 13 6 0 -0.055072 9.191352 4.179760 14 6 0 -1.351210 8.339297 4.373916 15 6 0 -1.369023 7.117979 3.443993 16 6 0 -1.478381 7.879588 5.803376 17 6 0 -2.193870 7.228636 8.034169 18 6 0 -0.874554 7.012707 7.765493 19 6 0 2.985408 4.722495 11.278586 20 6 0 0.121002 6.429782 8.682259 21 6 0 -0.114487 6.371301 10.060173 22 6 0 0.818204 5.809994 10.914141 23 6 0 2.013889 5.301826 10.397227 24 6 0 2.264418 5.361860 9.023749 25 6 0 1.322474 5.922344 8.177965 26 6 0 0.069886 9.649342 2.730047 27 6 0 1.179051 9.294855 1.966307 28 6 0 1.283538 9.734258 0.658466 29 6 0 0.320778 10.524761 0.057938 30 6 0 -0.791019 10.885649 0.808399 31 6 0 -0.892831 10.445734 2.114725 32 1 0 4.018918 11.848091 6.080555 33 1 0 0.824944 12.618506 3.526706 34 1 0 0.912620 7.973314 5.323013 35 1 0 -2.207692 8.974843 4.140724 36 1 0 -2.744139 7.002832 8.934776 37 1 0 -1.027584 6.782050 10.475290 38 1 0 0.628857 5.770767 11.980388 39 1 0 3.191694 4.967683 8.624584 40 1 0 1.511238 5.963521 7.112517 41 1 0 1.954037 8.677382 2.399038 42 1 0 0.441160 10.847259 -0.969011 43 1 0 -1.579463 11.502623 0.394531 44 1 0 -0.929754 11.081032 4.841473 45 1 0 -0.239938 10.104682 6.146947 46 1 0 -0.486927 6.499186 3.616893 47 1 0 -2.260034 6.514187 3.627457 48 1 0 -1.377310 7.427942 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647805 4.234231 4.799737 0.000000 5 N 5.482060 3.871448 5.596475 2.847614 0.000000 6 N 5.977213 5.175230 6.189594 3.085325 1.352499 7 N 7.665690 5.320401 5.658073 4.506285 2.188582 8 N 2.551362 5.245467 7.415605 2.764323 4.375254 9 N 9.342020 12.661477 13.163113 9.005270 10.139666 10 C 7.254664 5.837805 6.174776 4.068994 2.084573 11 C 6.630352 4.014671 5.259589 3.819906 1.343563 12 C 4.117905 2.996486 5.825910 2.421319 1.449174 13 C 4.045202 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875226 2.438847 3.849291 15 C 3.697765 3.804124 5.594919 2.960309 5.057075 16 C 1.734566 4.218178 7.165836 2.938726 4.277949 17 C 1.718386 6.332802 9.531501 4.986546 5.953609 18 C 2.540037 6.338248 8.789374 4.083304 5.355083 19 C 8.187407 11.551454 12.266998 7.976771 9.148364 20 C 3.984808 7.620146 9.490118 4.756595 6.054026 21 C 4.699680 8.700252 10.839749 6.072653 7.038568 22 C 6.072287 9.922795 11.637551 6.957044 7.940409 23 C 6.758193 10.190944 11.223473 6.760753 7.982676 24 C 6.291555 9.292029 9.926816 5.609854 7.129667 25 C 4.977351 7.977248 8.988701 4.476072 6.116110 26 C 5.273591 2.369995 3.620765 2.360584 3.012921 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668800 29 C 7.835930 3.614001 2.350057 4.948441 5.139512 30 C 6.923996 2.343793 3.605867 4.797163 4.700752 31 C 5.610636 1.356952 4.059869 3.683418 3.672586 32 H 8.042971 6.912011 6.817541 4.792461 3.126637 33 H 6.810443 3.413738 5.071584 4.312592 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239726 35 H 2.847546 2.278040 6.220737 3.355054 4.117341 36 H 2.453638 7.246023 10.610098 6.049415 6.881909 37 H 4.423387 8.706391 11.363867 6.572733 7.289965 38 H 6.768909 10.780681 12.683234 7.976348 8.785508 39 H 7.115220 9.734268 9.769414 5.797206 7.455052 40 H 4.919306 7.364938 7.984188 3.631928 5.624706 41 H 6.569800 4.507247 2.584567 2.261076 3.778129 42 H 8.867532 4.502978 2.590885 5.991413 6.106855 43 H 7.360229 2.554600 4.506157 5.763608 5.426955 44 H 4.183804 2.295736 6.144396 3.359279 2.073743 45 H 3.538324 3.824626 6.766955 2.722051 2.044135 46 H 4.193654 4.642432 5.468621 2.623059 5.181061 47 H 3.433570 4.388200 6.569994 3.939739 5.961106 48 H 4.592873 3.472058 4.882119 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432614 0.000000 9 N 9.149271 11.237320 7.628235 0.000000 10 C 1.317533 1.358382 5.739107 9.921167 0.000000 11 C 2.200627 1.319500 5.665804 11.311909 2.087752 12 C 2.439872 3.603095 3.364708 10.017391 3.477220 13 C 3.301295 4.419162 2.967135 9.999874 4.296952 14 C 4.615489 5.900662 2.476433 10.045381 5.733949 15 C 5.743531 6.938410 3.180578 10.374800 6.788718 16 C 4.729656 6.442601 1.300667 8.885578 5.999334 17 C 6.068918 8.068117 2.302819 7.749407 7.381055 18 C 5.264267 7.382542 1.381664 6.857067 6.567445 19 C 8.224925 10.370681 6.488141 1.157405 9.082125 20 C 5.637730 7.871343 2.467401 5.383580 6.859029 21 C 6.541321 8.786199 3.729549 4.825828 7.717237 22 C 7.255410 9.500456 4.874464 3.505107 8.323726 23 C 7.174394 9.384628 5.086545 2.591374 8.151762 24 C 6.358382 8.531355 4.254271 3.505655 7.340065 25 C 5.537577 7.736022 2.876126 4.827037 6.652812 26 C 4.022991 4.375546 4.426774 11.337372 4.657853 27 C 4.395442 4.489937 5.188276 11.514704 4.783503 28 C 5.476115 5.062862 6.534210 12.830036 5.627236 29 C 6.166155 5.513880 7.205031 13.913367 6.297131 30 C 5.907443 5.417136 6.681961 13.776644 6.201906 31 C 4.903022 4.865862 5.356560 12.553367 5.429951 32 H 2.098294 2.150995 6.361573 9.625178 1.081061 33 H 3.229553 2.145934 6.159741 12.257694 3.146797 34 H 3.250233 5.039401 1.919908 8.150980 4.393034 35 H 5.092202 6.131668 3.316636 10.936947 6.147864 36 H 6.943820 8.962664 3.345274 7.701459 8.240424 37 H 6.912015 9.107166 4.065518 5.629614 8.110989 38 H 8.083007 10.306149 5.830621 3.487293 9.118398 39 H 6.613861 8.678327 4.894426 3.488332 7.476729 40 H 5.131980 7.228462 2.532329 5.639996 6.226060 41 H 4.190992 4.563762 4.939641 10.716490 4.592853 42 H 7.111505 6.237767 8.277652 14.915634 7.120096 43 H 6.700889 6.082260 7.437735 14.683269 6.966966 44 H 3.266067 3.955197 4.073735 10.944524 4.121089 45 H 2.527302 4.182735 2.756269 9.189047 3.751296 46 H 5.641319 6.969599 3.005532 9.657304 6.671873 47 H 6.641894 7.926186 3.474335 10.554234 7.748352 48 H 6.090513 6.952426 4.187092 11.338872 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799093 2.544426 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976854 2.526393 1.506938 2.481673 17 C 7.239229 4.809192 4.825265 3.916772 4.665013 18 C 6.686488 4.391023 4.274988 3.672852 4.350971 19 C 10.358507 8.947688 8.922361 8.919753 9.277945 20 C 7.391773 5.362231 5.284862 4.937153 5.489374 21 C 8.368562 6.395456 6.521922 6.142965 6.775340 22 C 9.240988 7.469331 7.586045 7.340183 7.892903 23 C 9.242382 7.658012 7.620099 7.538594 7.942920 24 C 8.367776 6.821666 6.596155 6.599913 6.886183 25 C 7.400092 5.630716 5.345062 5.240328 5.575320 26 C 3.313175 2.515603 1.525463 2.537328 2.997995 27 C 3.738924 3.583960 2.536365 3.621035 3.662653 28 C 4.396493 4.719066 3.806066 4.763652 4.651898 29 C 4.696328 5.076561 4.348408 5.118540 5.091851 30 C 4.359016 4.386289 3.844260 4.417084 4.634196 31 C 3.668919 3.103775 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221942 6.637961 7.639065 33 H 1.080374 2.860614 3.598096 4.874940 5.922510 34 H 4.402016 2.664050 1.930562 2.481865 3.077045 35 H 4.909902 2.738130 2.163833 1.091723 2.153310 36 H 8.162127 5.770334 5.884800 4.952559 5.661528 37 H 8.609065 6.547681 6.810595 6.305277 7.047593 38 H 10.072815 8.327285 8.545055 8.269005 8.869981 39 H 8.617789 7.278195 6.938107 7.076294 7.229276 40 H 6.859951 5.149688 4.633927 4.619292 4.804867 41 H 4.034856 3.830484 2.733433 3.865114 3.816595 42 H 5.526360 6.123514 5.431217 6.168413 6.054658 43 H 4.999478 5.062631 4.689744 5.088637 5.344960 44 H 2.720247 1.089659 2.184909 2.813067 4.225127 45 H 3.297626 1.089279 2.176735 2.737727 4.183442 46 H 6.079809 4.222639 2.784075 2.169349 1.091280 47 H 6.848232 4.710745 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288421 6.767349 27 C 4.877297 7.243260 6.561711 10.530334 7.377813 28 C 6.126835 8.530623 7.910376 11.865963 8.755131 29 C 6.576015 8.989336 8.553931 12.910053 9.549224 30 C 5.870151 8.219093 7.962902 12.722841 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764550 32 H 6.785730 7.984655 7.082798 8.880415 7.163845 33 H 5.739850 7.647298 7.230532 11.274140 8.085516 34 H 2.440577 4.189892 3.175290 7.094584 3.780699 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401500 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290542 9.775031 6.920303 42 H 7.639171 10.054605 9.629457 13.928013 10.619021 43 H 6.510930 8.775451 8.659522 13.611422 9.864671 44 H 3.387550 5.160645 5.010410 9.858798 6.122896 45 H 2.569596 3.956147 3.547216 8.105831 4.479171 46 H 2.769332 4.791459 4.198195 8.597400 5.102189 47 H 2.685131 4.464743 4.392200 9.447995 5.588156 48 H 3.436934 5.698751 5.407207 10.257781 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025835 7.925223 6.718579 27 C 8.702360 9.609277 9.365983 8.151929 7.069589 28 C 10.082463 10.990690 10.724894 9.489887 8.430604 29 C 10.839067 11.846249 11.706689 10.527062 9.387250 30 C 10.316606 11.422692 11.445183 10.360497 9.133003 31 C 8.963089 10.091950 10.173920 9.140493 7.882355 32 H 7.932062 8.370588 8.093663 7.335655 6.839913 33 H 9.088250 10.046396 10.107000 9.216749 8.168251 34 H 5.105103 5.995797 5.839288 4.726785 3.539097 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929236 4.246297 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056436 8.681532 7.414568 6.433126 42 H 11.915781 12.912223 12.744280 11.544224 10.425865 43 H 11.040890 12.199058 12.305120 11.267110 10.007127 44 H 7.076797 8.229004 8.539945 7.771942 6.543453 45 H 5.409917 6.503088 6.797944 6.086226 4.904907 46 H 6.455302 7.445011 7.325345 6.172317 4.940653 47 H 6.782598 7.941487 8.097285 7.135719 5.821664 48 H 7.837346 8.942428 8.944959 7.838034 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626300 5.613456 6.430369 7.190226 7.201209 33 H 3.165551 3.688752 4.093409 4.082928 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762665 4.037391 4.989141 5.046240 4.094207 36 H 7.308995 8.318915 9.601051 10.029753 9.215690 37 H 8.331542 9.142550 10.508418 11.151106 10.504488 38 H 10.046124 10.630321 12.013484 12.839010 12.368970 39 H 8.149183 8.191935 9.477359 10.607106 10.581922 40 H 5.904982 6.139349 7.478308 8.484644 8.322838 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987990 4.920367 4.975487 4.040187 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319641 3.649066 4.727846 5.433580 5.217391 47 H 4.007876 4.724282 5.633886 5.957076 5.405069 48 H 2.671969 3.194760 3.927379 4.236566 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466815 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023629 4.981186 0.000000 35 H 2.827906 7.126652 4.780186 3.483850 0.000000 36 H 7.860917 8.795570 8.574460 5.230540 5.211481 37 H 9.129063 8.393190 9.261690 5.632890 6.806447 38 H 11.022802 9.123289 10.880934 7.018004 8.931543 39 H 9.437725 7.382167 9.493416 5.012820 8.081813 40 H 7.130758 6.479318 7.590643 2.756798 5.632944 41 H 3.363415 5.279270 4.251934 3.182750 4.521277 42 H 3.383811 7.968588 4.847275 6.933354 6.052416 43 H 2.132497 7.986994 4.103277 6.554115 4.562708 44 H 2.800023 5.158784 2.677947 3.644740 2.561291 45 H 4.098952 4.602362 3.784039 2.559294 3.028783 46 H 4.242229 7.415055 6.259010 2.653795 3.060115 47 H 4.428845 8.596131 6.840318 3.881971 2.514162 48 H 3.069510 7.887970 5.750342 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815225 10.099842 7.351945 5.456923 42 H 11.091020 12.233362 13.910174 11.583260 9.503002 43 H 9.723187 11.144957 13.113464 11.541367 9.239340 44 H 6.056306 7.087362 9.032845 8.286815 6.107782 45 H 4.864615 5.513149 7.318925 6.656090 4.598712 46 H 5.799012 6.885487 8.468980 6.399588 4.061895 47 H 5.351707 6.963010 8.869602 7.555415 5.164433 48 H 6.691913 8.110869 9.929651 8.105688 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974595 4.513884 0.000000 45 H 4.571382 7.186945 6.069502 1.770132 0.000000 46 H 3.490848 6.387299 6.050754 4.763298 4.411550 47 H 4.893550 6.870187 5.983266 4.909130 4.829107 48 H 3.557946 5.131629 4.544971 4.417825 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514886872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000007 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2248 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 565. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000083 0.000000697 0.000000252 2 9 0.000000333 0.000001126 0.000000676 3 9 -0.000000354 0.000000400 -0.000000086 4 8 -0.000000149 -0.000000043 -0.000000118 5 7 0.000000661 -0.000000316 0.000000479 6 7 0.000000786 -0.000000593 0.000000165 7 7 0.000001102 -0.000000436 0.000000647 8 7 -0.000000206 0.000000026 -0.000000027 9 7 -0.000000559 -0.000002040 -0.000001212 10 6 0.000000897 -0.000000804 0.000000140 11 6 0.000000934 -0.000000029 0.000000500 12 6 0.000000444 0.000000176 0.000000390 13 6 0.000000090 0.000000341 0.000000138 14 6 -0.000000154 0.000000675 0.000000150 15 6 -0.000000609 0.000000825 -0.000000069 16 6 -0.000000135 0.000000450 0.000000093 17 6 0.000000010 0.000000242 0.000000002 18 6 -0.000000149 -0.000000101 -0.000000082 19 6 -0.000000102 -0.000001979 -0.000000655 20 6 -0.000000228 -0.000000498 -0.000000395 21 6 -0.000000095 -0.000000710 -0.000000434 22 6 -0.000000358 -0.000001018 -0.000000456 23 6 -0.000000461 -0.000001267 -0.000000858 24 6 -0.000000457 -0.000001141 -0.000000979 25 6 -0.000000526 -0.000000679 -0.000000545 26 6 0.000000007 0.000000573 0.000000223 27 6 -0.000000201 0.000000393 0.000000057 28 6 -0.000000186 0.000000577 0.000000135 29 6 -0.000000034 0.000000963 0.000000342 30 6 0.000000132 0.000001153 0.000000547 31 6 0.000000242 0.000000898 0.000000481 32 1 0.000000966 -0.000001149 0.000000162 33 1 0.000000871 0.000000222 0.000000639 34 1 -0.000000175 -0.000000143 -0.000000161 35 1 -0.000000024 0.000000944 0.000000360 36 1 -0.000000056 0.000000258 0.000000055 37 1 0.000000076 -0.000000532 -0.000000145 38 1 -0.000000034 -0.000001254 -0.000000495 39 1 -0.000000603 -0.000001359 -0.000000924 40 1 -0.000000516 -0.000000624 -0.000000548 41 1 -0.000000297 0.000000084 -0.000000164 42 1 -0.000000057 0.000001108 0.000000394 43 1 0.000000278 0.000001435 0.000000732 44 1 0.000000647 0.000000458 0.000000583 45 1 0.000000505 0.000000066 0.000000346 46 1 -0.000000769 0.000000557 -0.000000265 47 1 -0.000000763 0.000001046 -0.000000071 48 1 -0.000000644 0.000001019 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000620 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 0.000000050 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -2.36D-11 DEPred=-5.93D-12 R= 3.99D+00 Trust test= 3.99D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.78768145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12681 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.114848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978093 7.926393 6.673659 2 9 0 -1.989166 10.819280 2.821714 3 9 0 2.367794 9.375946 -0.054701 4 8 0 1.084457 8.418345 4.470066 5 7 0 1.125853 11.197538 5.089216 6 7 0 2.143417 10.918486 5.935354 7 7 0 2.702005 12.623238 4.566708 8 7 0 -0.492369 7.381517 6.489991 9 7 0 3.769347 4.254739 11.990085 10 6 0 3.060349 11.796687 5.583371 11 6 0 1.480076 12.213197 4.284153 12 6 0 -0.101786 10.427933 5.115960 13 6 0 -0.055067 9.191341 4.179758 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369038 7.117983 3.443986 16 6 0 -1.478382 7.879581 5.803374 17 6 0 -2.193879 7.228614 8.034160 18 6 0 -0.874559 7.012698 7.765491 19 6 0 2.985407 4.722521 11.278605 20 6 0 0.120998 6.429780 8.682262 21 6 0 -0.114508 6.371277 10.060172 22 6 0 0.818183 5.809978 10.914145 23 6 0 2.013886 5.301842 10.397240 24 6 0 2.264432 5.361900 9.023765 25 6 0 1.322486 5.922374 8.177977 26 6 0 0.069889 9.649339 2.730048 27 6 0 1.179048 9.294847 1.966301 28 6 0 1.283533 9.734256 0.658462 29 6 0 0.320777 10.524770 0.057943 30 6 0 -0.791013 10.885665 0.808411 31 6 0 -0.892822 10.445743 2.114734 32 1 0 4.018960 11.848062 6.080481 33 1 0 0.824901 12.618547 3.526760 34 1 0 0.912622 7.973296 5.323005 35 1 0 -2.207688 8.974851 4.140730 36 1 0 -2.744151 7.002805 8.934763 37 1 0 -1.027619 6.782000 10.475283 38 1 0 0.628824 5.770733 11.980389 39 1 0 3.191721 4.967747 8.624608 40 1 0 1.511264 5.963568 7.112532 41 1 0 1.954031 8.677364 2.399024 42 1 0 0.441157 10.847273 -0.969005 43 1 0 -1.579453 11.502648 0.394550 44 1 0 -0.929738 11.081017 4.841492 45 1 0 -0.239909 10.104660 6.146953 46 1 0 -0.486947 6.499182 3.616880 47 1 0 -2.260054 6.514198 3.627451 48 1 0 -1.377327 7.427951 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917749 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647811 4.234231 4.799737 0.000000 5 N 5.482082 3.871433 5.596472 2.847626 0.000000 6 N 5.977255 5.175213 6.189550 3.085315 1.352499 7 N 7.665710 5.320371 5.658094 4.506320 2.188582 8 N 2.551362 5.245463 7.415610 2.764324 4.375252 9 N 9.342021 12.661465 13.163129 9.005272 10.139650 10 C 7.254701 5.837780 6.174745 4.069003 2.084573 11 C 6.630362 4.014645 5.259629 3.819945 1.343564 12 C 4.117920 2.996485 5.825912 2.421321 1.449174 13 C 4.045209 2.869706 4.882108 1.407237 2.499302 14 C 2.847114 2.994434 5.875226 2.438846 3.849291 15 C 3.697752 3.804127 5.594919 2.960307 5.057077 16 C 1.734566 4.218178 7.165837 2.938727 4.277955 17 C 1.718386 6.332802 9.531504 4.986553 5.953627 18 C 2.540037 6.338245 8.789380 4.083309 5.355090 19 C 8.187408 11.551443 12.267014 7.976774 9.148350 20 C 3.984808 7.620139 9.490126 4.756599 6.054025 21 C 4.699678 8.700250 10.839765 6.072667 7.038586 22 C 6.072285 9.922790 11.637569 6.957056 7.940419 23 C 6.758193 10.190934 11.223486 6.760756 7.982665 24 C 6.291557 9.292015 9.926822 5.609846 7.129636 25 C 4.977353 7.977235 8.988705 4.476062 6.116082 26 C 5.273595 2.369995 3.620765 2.360584 3.012915 27 C 6.427574 3.618454 2.346091 2.654438 3.657275 28 C 7.590285 4.070319 1.346332 4.037274 4.668795 29 C 7.835930 3.614001 2.350057 4.948441 5.139502 30 C 6.923997 2.343793 3.605867 4.797163 4.700738 31 C 5.610639 1.356952 4.059869 3.683418 3.672573 32 H 8.043016 6.911985 6.817490 4.792463 3.126637 33 H 6.810436 3.413711 5.071671 4.312643 2.133333 34 H 4.118753 4.772469 5.744969 0.977292 3.239732 35 H 2.847546 2.278042 6.220736 3.355053 4.117337 36 H 2.453637 7.246023 10.610101 6.049422 6.881929 37 H 4.423384 8.706395 11.363888 6.572755 7.290002 38 H 6.768907 10.780679 12.683256 7.976365 8.785529 39 H 7.115223 9.734249 9.769415 5.797189 7.455005 40 H 4.919310 7.364922 7.984184 3.631903 5.624659 41 H 6.569802 4.507247 2.584566 2.261076 3.778133 42 H 8.867532 4.502978 2.590885 5.991413 6.106844 43 H 7.360231 2.554600 4.506157 5.763608 5.426939 44 H 4.183808 2.295734 6.144404 3.359280 2.073741 45 H 3.538350 3.824630 6.766953 2.722050 2.044137 46 H 4.193642 4.642435 5.468622 2.623056 5.181066 47 H 3.433548 4.388203 6.569994 3.939738 5.961107 48 H 4.592860 3.472063 4.882119 3.366867 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445800 6.432626 0.000000 9 N 9.149259 11.237327 7.628236 0.000000 10 C 1.317533 1.358382 5.739119 9.921171 0.000000 11 C 2.200627 1.319500 5.665809 11.311904 2.087752 12 C 2.439874 3.603094 3.364694 10.017364 3.477220 13 C 3.301284 4.419173 2.967132 9.999868 4.296949 14 C 4.615488 5.900668 2.476435 10.045385 5.733951 15 C 5.743524 6.938424 3.180589 10.374824 6.788719 16 C 4.729671 6.442613 1.300666 8.885579 5.999350 17 C 6.068960 8.068139 2.302819 7.749408 7.381095 18 C 5.264291 7.382560 1.381665 6.857068 6.567473 19 C 8.224917 10.370690 6.488143 1.157405 9.082132 20 C 5.637744 7.871360 2.467402 5.383581 6.859052 21 C 6.541365 8.786234 3.729551 4.825828 7.717288 22 C 7.255443 9.500487 4.874466 3.505107 8.323770 23 C 7.174392 9.384639 5.086546 2.591374 8.151774 24 C 6.358348 8.531346 4.254270 3.505656 7.340047 25 C 5.537546 7.736014 2.876125 4.827038 6.652796 26 C 4.022963 4.375549 4.426774 11.337371 4.657833 27 C 4.395405 4.489955 5.188279 11.514711 4.783481 28 C 5.476074 5.062871 6.534214 12.830045 5.627204 29 C 6.166116 5.513871 7.205033 13.913372 6.297093 30 C 5.907410 5.417114 6.681960 13.776643 6.201870 31 C 4.902996 4.865844 5.356559 12.553362 5.429922 32 H 2.098294 2.150995 6.361589 9.625190 1.081061 33 H 3.229553 2.145934 6.159742 12.257687 3.146797 34 H 3.250226 5.039428 1.919911 8.150981 4.393045 35 H 5.092201 6.131662 3.316635 10.936945 6.147861 36 H 6.943870 8.962689 3.345273 7.701461 8.240471 37 H 6.912087 9.107218 4.065521 5.629614 8.111065 38 H 8.083057 10.306191 5.830623 3.487294 9.118458 39 H 6.613798 8.678301 4.894424 3.488333 7.476683 40 H 5.131917 7.228436 2.532327 5.639996 6.226016 41 H 4.190957 4.563796 4.939646 10.716503 4.592840 42 H 7.111465 6.237756 8.277654 14.915641 7.120055 43 H 6.700859 6.082228 7.437733 14.683265 6.966928 44 H 3.266073 3.955188 4.073714 10.944489 4.121088 45 H 2.527316 4.182735 2.756251 9.189009 3.751304 46 H 5.641310 6.969623 3.005547 9.657335 6.671878 47 H 6.641892 7.926197 3.474348 10.554263 7.748355 48 H 6.090499 6.952437 4.187101 11.338896 6.994788 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391044 1.551714 0.000000 14 C 4.799098 2.544424 1.563223 0.000000 15 C 5.897841 3.918825 2.562556 1.535152 0.000000 16 C 5.462667 2.976852 2.526394 1.506939 2.481673 17 C 7.239238 4.809198 4.825269 3.916772 4.665008 18 C 6.686495 4.391016 4.274989 3.672853 4.350977 19 C 10.358503 8.947663 8.922356 8.919757 9.277967 20 C 7.391776 5.362216 5.284860 4.937155 5.489386 21 C 8.368579 6.395455 6.521929 6.142968 6.775347 22 C 9.241001 7.469324 7.586049 7.340186 7.892914 23 C 9.242381 7.657989 7.620095 7.538598 7.942939 24 C 8.367760 6.821629 6.596143 6.599915 6.886209 25 C 7.400077 5.630680 5.345049 5.240330 5.575343 26 C 3.313191 2.515603 1.525463 2.537328 2.997996 27 C 3.738960 3.583961 2.536365 3.621035 3.662654 28 C 4.396523 4.719067 3.806066 4.763652 4.651899 29 C 4.696341 5.076562 4.348409 5.118540 5.091853 30 C 4.359011 4.386289 3.844260 4.417084 4.634198 31 C 3.668913 3.103774 2.557281 3.122681 3.614924 32 H 3.131461 4.464036 5.221936 6.637962 7.639063 33 H 1.080374 2.860611 3.598123 4.874948 5.922535 34 H 4.402042 2.664045 1.930561 2.481868 3.077051 35 H 4.909894 2.738128 2.163832 1.091723 2.153310 36 H 8.162135 5.770342 5.884805 4.952558 5.661522 37 H 8.609095 6.547697 6.810610 6.305281 7.047594 38 H 10.072835 8.327286 8.545063 8.269009 8.869990 39 H 8.617761 7.278147 6.938088 7.076296 7.229307 40 H 6.859924 5.149639 4.633904 4.619294 4.804898 41 H 4.034905 3.830485 2.733434 3.865114 3.816595 42 H 5.526371 6.123515 5.431217 6.168413 6.054659 43 H 4.999461 5.062630 4.689744 5.088637 5.344962 44 H 2.720232 1.089659 2.184907 2.813058 4.225121 45 H 3.297620 1.089279 2.176735 2.737730 4.183444 46 H 6.079836 4.222638 2.784075 2.169349 1.091280 47 H 6.848242 4.710743 3.511995 2.171219 1.091845 48 H 5.884037 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699668 0.000000 20 C 3.598323 2.533145 1.473565 4.226177 0.000000 21 C 4.717569 3.027133 2.500932 3.716510 1.399115 22 C 5.973060 4.402199 3.771728 2.451989 2.418993 23 C 6.320149 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933607 3.763197 2.452123 2.418947 25 C 4.161041 3.753901 2.487159 3.717371 1.398334 26 C 3.869693 6.254452 5.761905 10.288421 6.767350 27 C 4.877298 7.243264 6.561716 10.530341 7.377818 28 C 6.126836 8.530625 7.910380 11.865972 8.755137 29 C 6.576016 8.989337 8.553934 12.910058 9.549227 30 C 5.870151 8.219094 7.962903 12.722839 9.093085 31 C 4.531460 6.861652 6.611898 11.479218 7.764548 32 H 6.785750 7.984706 7.082834 8.880431 7.163879 33 H 5.739850 7.647291 7.230529 11.274134 8.085512 34 H 2.440581 4.189900 3.175296 7.094585 3.780703 35 H 2.120352 4.267123 4.331994 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742025 2.723898 4.581610 2.158310 38 H 6.858795 5.066141 4.644136 2.672964 3.401452 39 H 6.184497 5.870676 4.631905 2.673275 3.401501 40 H 3.784572 4.022166 2.686853 4.590148 2.148079 41 H 4.899746 7.145543 6.290549 9.775043 6.920312 42 H 7.639172 10.054606 9.629460 13.928020 10.619025 43 H 6.510930 8.775450 8.659521 13.611418 9.864668 44 H 3.387539 5.160639 5.010393 9.858765 6.122872 45 H 2.569599 3.956158 3.547207 8.105796 4.479150 46 H 2.769332 4.791456 4.198203 8.597429 5.102206 47 H 2.685130 4.464735 4.392206 9.448022 5.588170 48 H 3.436934 5.698747 5.407213 10.257803 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410212 2.784524 2.405872 1.384468 0.000000 26 C 8.031838 9.070837 9.025835 7.925215 6.718571 27 C 8.702373 9.609290 9.365990 8.151928 7.069587 28 C 10.082475 10.990703 10.724902 9.489888 8.430603 29 C 10.839076 11.846257 11.706693 10.527061 9.387248 30 C 10.316610 11.422696 11.445181 10.360491 9.132997 31 C 8.963093 10.091952 10.173916 9.140483 7.882346 32 H 7.932130 8.370648 8.093684 7.335639 6.839901 33 H 9.088253 10.046398 10.106995 9.216737 8.168240 34 H 5.105116 5.995808 5.839290 4.726776 3.539087 35 H 6.797043 8.065450 8.393843 7.543031 6.170828 36 H 2.929231 4.246294 5.260326 5.271280 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263781 9.056453 8.681543 7.414570 6.433126 42 H 11.915790 12.912233 12.744285 11.544224 10.425864 43 H 11.040891 12.199059 12.305116 11.267103 10.007120 44 H 7.076785 8.228986 8.539914 7.771901 6.543413 45 H 5.409913 6.503074 6.797911 6.086177 4.904860 46 H 6.455314 7.445028 7.325372 6.172350 4.940684 47 H 6.782602 7.941498 8.097309 7.135753 5.821696 48 H 7.837354 8.942440 8.944979 7.838059 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626273 5.613420 6.430321 7.190176 7.201165 33 H 3.165595 3.688826 4.093485 4.082982 3.606034 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762665 4.037390 4.989140 5.046240 4.094207 36 H 7.308998 8.318919 9.601054 10.029754 9.215690 37 H 8.331556 9.142568 10.508436 11.151120 10.504497 38 H 10.046134 10.630338 12.013501 12.839022 12.368976 39 H 8.149170 8.191928 9.477356 10.607100 10.581912 40 H 5.904967 6.139339 7.478300 8.484636 8.322828 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739919 3.987995 4.920374 4.975494 4.040192 45 H 3.461002 4.488551 5.708031 6.129185 5.423442 46 H 3.319643 3.649068 4.727848 5.433582 5.217393 47 H 4.007877 4.724284 5.633887 5.957077 5.405071 48 H 2.671971 3.194761 3.927380 4.236568 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466781 0.000000 33 H 3.108933 4.161388 0.000000 34 H 4.434594 5.023636 4.981220 0.000000 35 H 2.827906 7.126649 4.780175 3.483852 0.000000 36 H 7.860918 8.795631 8.574450 5.230549 5.211479 37 H 9.129072 8.393285 9.261699 5.632911 6.806447 38 H 11.022807 9.123370 10.880939 7.018019 8.931542 39 H 9.437711 7.382116 9.493399 5.012803 8.081811 40 H 7.130744 6.479270 7.590626 2.756771 5.632942 41 H 3.363415 5.279241 4.252017 3.182751 4.521277 42 H 3.383811 7.968533 4.847327 6.933355 6.052416 43 H 2.132497 7.986949 4.103278 6.554116 4.562707 44 H 2.800025 5.158786 2.677924 3.644733 2.561281 45 H 4.098954 4.602373 3.784027 2.559284 3.028788 46 H 4.242231 7.415056 6.259049 2.653803 3.060115 47 H 4.428847 8.596132 6.840334 3.881977 2.514162 48 H 3.069513 7.887958 5.750372 3.754788 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708587 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744375 4.292301 4.950951 2.470216 0.000000 41 H 8.221493 8.815248 10.099863 7.351941 5.456912 42 H 11.091021 12.233375 13.910187 11.583257 9.502997 43 H 9.723186 11.144963 13.113466 11.541355 9.239330 44 H 6.056301 7.087364 9.032834 8.286765 6.107733 45 H 4.864629 5.513166 7.318920 6.656030 4.598651 46 H 5.799007 6.885492 8.468995 6.399628 4.061935 47 H 5.351696 6.963003 8.869607 7.555458 5.164477 48 H 6.691906 8.110871 9.929660 8.105718 5.719933 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478763 5.974602 4.513889 0.000000 45 H 4.571380 7.186946 6.069505 1.770132 0.000000 46 H 3.490849 6.387301 6.050756 4.763292 4.411550 47 H 4.893550 6.870189 5.983268 4.909122 4.829109 48 H 3.557946 5.131630 4.544974 4.417822 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4510881490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000010 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3462. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3462. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3043 2478. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000171 0.000000706 0.000000215 2 9 0.000000300 0.000001103 0.000000666 3 9 -0.000000476 0.000000452 0.000000002 4 8 -0.000000241 0.000000056 -0.000000049 5 7 0.000000761 -0.000000204 0.000000387 6 7 0.000000485 -0.000000444 0.000000162 7 7 0.000001179 -0.000000651 0.000000257 8 7 -0.000000091 -0.000000055 -0.000000128 9 7 -0.000000436 -0.000002170 -0.000001079 10 6 0.000000948 -0.000000720 0.000000505 11 6 0.000000842 -0.000000102 0.000000565 12 6 0.000000517 0.000000241 0.000000427 13 6 0.000000167 0.000000424 0.000000135 14 6 -0.000000226 0.000000467 0.000000184 15 6 -0.000000505 0.000000858 -0.000000064 16 6 -0.000000464 0.000000597 0.000000055 17 6 -0.000000187 0.000000269 0.000000147 18 6 -0.000000168 -0.000000005 -0.000000321 19 6 -0.000000597 -0.000001596 -0.000001169 20 6 -0.000000190 -0.000000555 -0.000000253 21 6 -0.000000059 -0.000000666 -0.000000284 22 6 0.000000077 -0.000001199 -0.000000591 23 6 -0.000000405 -0.000001344 -0.000000716 24 6 -0.000000507 -0.000001199 -0.000000571 25 6 -0.000000388 -0.000000825 -0.000000558 26 6 0.000000008 0.000000494 0.000000246 27 6 -0.000000236 0.000000407 0.000000062 28 6 -0.000000034 0.000000533 -0.000000004 29 6 -0.000000069 0.000000960 0.000000409 30 6 0.000000137 0.000001133 0.000000515 31 6 0.000000205 0.000000899 0.000000496 32 1 0.000001002 -0.000001110 0.000000193 33 1 0.000000948 0.000000171 0.000000633 34 1 -0.000000146 -0.000000129 -0.000000179 35 1 -0.000000028 0.000000918 0.000000328 36 1 -0.000000032 0.000000217 0.000000079 37 1 0.000000036 -0.000000462 -0.000000180 38 1 -0.000000037 -0.000001219 -0.000000559 39 1 -0.000000689 -0.000001361 -0.000000928 40 1 -0.000000569 -0.000000607 -0.000000624 41 1 -0.000000268 0.000000093 -0.000000133 42 1 -0.000000050 0.000001105 0.000000395 43 1 0.000000276 0.000001420 0.000000725 44 1 0.000000671 0.000000460 0.000000646 45 1 0.000000588 0.000000002 0.000000300 46 1 -0.000000807 0.000000561 -0.000000288 47 1 -0.000000779 0.000001040 -0.000000067 48 1 -0.000000633 0.000001035 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 RMS 0.000000622 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 0.000000075 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= 5.14D-11 DEPred=-2.11D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.33349850D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35366 0.64634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 0.00000 -0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 -0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 -0.00000 -0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 -0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 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D115 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.973409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926407 6.673665 2 9 0 -1.989176 10.819270 2.821704 3 9 0 2.367801 9.375952 -0.054694 4 8 0 1.084457 8.418360 4.470073 5 7 0 1.125843 11.197545 5.089221 6 7 0 2.143389 10.918507 5.935384 7 7 0 2.702013 12.623225 4.566711 8 7 0 -0.492368 7.381517 6.489990 9 7 0 3.769347 4.254720 11.990071 10 6 0 3.060333 11.796695 5.583401 11 6 0 1.480088 12.213184 4.284142 12 6 0 -0.101798 10.427943 5.115957 13 6 0 -0.055070 9.191347 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369028 7.117980 3.443989 16 6 0 -1.478382 7.879585 5.803375 17 6 0 -2.193874 7.228628 8.034166 18 6 0 -0.874556 7.012703 7.765492 19 6 0 2.985408 4.722507 11.278594 20 6 0 0.121000 6.429781 8.682260 21 6 0 -0.114495 6.371293 10.060172 22 6 0 0.818197 5.809990 10.914143 23 6 0 2.013888 5.301833 10.397232 24 6 0 2.264423 5.361875 9.023755 25 6 0 1.322478 5.922355 8.177969 26 6 0 0.069887 9.649341 2.730047 27 6 0 1.179050 9.294853 1.966305 28 6 0 1.283536 9.734259 0.658464 29 6 0 0.320777 10.524765 0.057940 30 6 0 -0.791017 10.885656 0.808404 31 6 0 -0.892828 10.445738 2.114729 32 1 0 4.018934 11.848078 6.080529 33 1 0 0.824929 12.618520 3.526726 34 1 0 0.912621 7.973307 5.323009 35 1 0 -2.207691 8.974845 4.140725 36 1 0 -2.744144 7.002822 8.934771 37 1 0 -1.027597 6.782033 10.475287 38 1 0 0.628845 5.770757 11.980389 39 1 0 3.191704 4.967707 8.624593 40 1 0 1.511247 5.963538 7.112523 41 1 0 1.954035 8.677376 2.399032 42 1 0 0.441158 10.847265 -0.969008 43 1 0 -1.579460 11.502634 0.394539 44 1 0 -0.929748 11.081026 4.841481 45 1 0 -0.239927 10.104673 6.146950 46 1 0 -0.486934 6.499184 3.616888 47 1 0 -2.260041 6.514190 3.627453 48 1 0 -1.377315 7.427945 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482068 3.871442 5.596474 2.847618 0.000000 6 N 5.977228 5.175224 6.189578 3.085321 1.352499 7 N 7.665697 5.320390 5.658080 4.506297 2.188582 8 N 2.551362 5.245465 7.415607 2.764324 4.375252 9 N 9.342021 12.661471 13.163120 9.005270 10.139658 10 C 7.254677 5.837796 6.174764 4.068997 2.084573 11 C 6.630355 4.014662 5.259603 3.819919 1.343564 12 C 4.117910 2.996486 5.825911 2.421320 1.449174 13 C 4.045204 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697761 3.804125 5.594919 2.960308 5.057076 16 C 1.734566 4.218178 7.165836 2.938727 4.277951 17 C 1.718386 6.332801 9.531502 4.986549 5.953615 18 C 2.540037 6.338246 8.789376 4.083306 5.355084 19 C 8.187407 11.551450 12.267005 7.976772 9.148357 20 C 3.984808 7.620142 9.490121 4.756596 6.054025 21 C 4.699679 8.700250 10.839755 6.072658 7.038573 22 C 6.072286 9.922792 11.637558 6.957048 7.940411 23 C 6.758193 10.190940 11.223478 6.760754 7.982670 24 C 6.291556 9.292024 9.926819 5.609852 7.129654 25 C 4.977352 7.977243 8.988703 4.476068 6.116099 26 C 5.273592 2.369995 3.620765 2.360584 3.012919 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590284 4.070320 1.346332 4.037275 4.668798 29 C 7.835930 3.614001 2.350057 4.948441 5.139508 30 C 6.923996 2.343793 3.605867 4.797163 4.700747 31 C 5.610636 1.356952 4.059869 3.683418 3.672581 32 H 8.042987 6.912001 6.817522 4.792461 3.126637 33 H 6.810440 3.413729 5.071615 4.312610 2.133332 34 H 4.118748 4.772469 5.744968 0.977292 3.239727 35 H 2.847546 2.278041 6.220736 3.355054 4.117340 36 H 2.453638 7.246022 10.610099 6.049418 6.881915 37 H 4.423386 8.706391 11.363875 6.572741 7.289977 38 H 6.768908 10.780679 12.683242 7.976354 8.785513 39 H 7.115221 9.734261 9.769415 5.797200 7.455033 40 H 4.919308 7.364932 7.984188 3.631919 5.624688 41 H 6.569801 4.507247 2.584567 2.261076 3.778130 42 H 8.867532 4.502978 2.590885 5.991413 6.106851 43 H 7.360229 2.554600 4.506157 5.763608 5.426949 44 H 4.183805 2.295736 6.144399 3.359279 2.073742 45 H 3.538333 3.824628 6.766954 2.722050 2.044135 46 H 4.193650 4.642434 5.468622 2.623058 5.181062 47 H 3.433563 4.388202 6.569993 3.939738 5.961106 48 H 4.592869 3.472061 4.882118 3.366867 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445796 6.432618 0.000000 9 N 9.149264 11.237319 7.628235 0.000000 10 C 1.317533 1.358382 5.739111 9.921165 0.000000 11 C 2.200627 1.319500 5.665806 11.311905 2.087752 12 C 2.439873 3.603095 3.364702 10.017379 3.477220 13 C 3.301291 4.419166 2.967134 9.999871 4.296951 14 C 4.615489 5.900664 2.476434 10.045382 5.733949 15 C 5.743528 6.938414 3.180582 10.374809 6.788718 16 C 4.729661 6.442605 1.300667 8.885579 5.999339 17 C 6.068932 8.068124 2.302819 7.749407 7.381069 18 C 5.264275 7.382547 1.381664 6.857068 6.567454 19 C 8.224919 10.370681 6.488142 1.157405 9.082124 20 C 5.637733 7.871348 2.467401 5.383581 6.859036 21 C 6.541335 8.786210 3.729550 4.825828 7.717254 22 C 7.255420 9.500465 4.874465 3.505107 8.323739 23 C 7.174390 9.384629 5.086546 2.591374 8.151764 24 C 6.358368 8.531350 4.254270 3.505655 7.340056 25 C 5.537564 7.736017 2.876125 4.827038 6.652804 26 C 4.022981 4.375547 4.426774 11.337371 4.657845 27 C 4.395429 4.489943 5.188277 11.514706 4.783495 28 C 5.476101 5.062865 6.534212 12.830040 5.627224 29 C 6.166141 5.513876 7.205031 13.913369 6.297117 30 C 5.907431 5.417128 6.681961 13.776644 6.201893 31 C 4.903013 4.865855 5.356559 12.553365 5.429940 32 H 2.098294 2.150995 6.361578 9.625178 1.081061 33 H 3.229553 2.145934 6.159741 12.257689 3.146797 34 H 3.250230 5.039410 1.919909 8.150980 4.393037 35 H 5.092202 6.131666 3.316635 10.936946 6.147863 36 H 6.943837 8.962672 3.345273 7.701460 8.240440 37 H 6.912039 9.107183 4.065519 5.629614 8.111015 38 H 8.083023 10.306161 5.830622 3.487293 9.118417 39 H 6.613836 8.678316 4.894425 3.488332 7.476710 40 H 5.131956 7.228452 2.532328 5.639996 6.226043 41 H 4.190980 4.563773 4.939643 10.716495 4.592848 42 H 7.111491 6.237763 8.277653 14.915637 7.120081 43 H 6.700878 6.082249 7.437734 14.683267 6.966952 44 H 3.266069 3.955194 4.073727 10.944510 4.121088 45 H 2.527307 4.182735 2.756262 9.189031 3.751299 46 H 5.641315 6.969607 3.005537 9.657316 6.671874 47 H 6.641893 7.926190 3.474340 10.554246 7.748353 48 H 6.090507 6.952429 4.187095 11.338881 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391033 1.551714 0.000000 14 C 4.799095 2.544425 1.563223 0.000000 15 C 5.897831 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976853 2.526394 1.506939 2.481673 17 C 7.239231 4.809193 4.825267 3.916772 4.665011 18 C 6.686490 4.391020 4.274989 3.672852 4.350973 19 C 10.358503 8.947677 8.922359 8.919754 9.277954 20 C 7.391773 5.362225 5.284861 4.937154 5.489379 21 C 8.368567 6.395454 6.521924 6.142966 6.775343 22 C 9.240991 7.469327 7.586046 7.340184 7.892907 23 C 9.242380 7.658002 7.620097 7.538595 7.942927 24 C 8.367768 6.821652 6.596151 6.599913 6.886193 25 C 7.400085 5.630702 5.345057 5.240329 5.575329 26 C 3.313181 2.515603 1.525463 2.537328 2.997995 27 C 3.738937 3.583960 2.536365 3.621034 3.662653 28 C 4.396504 4.719067 3.806066 4.763652 4.651898 29 C 4.696333 5.076561 4.348408 5.118540 5.091852 30 C 4.359014 4.386289 3.844260 4.417084 4.634197 31 C 3.668917 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464036 5.221939 6.637961 7.639064 33 H 1.080374 2.860613 3.598106 4.874943 5.922519 34 H 4.402025 2.664048 1.930562 2.481866 3.077047 35 H 4.909900 2.738130 2.163833 1.091723 2.153310 36 H 8.162129 5.770336 5.884802 4.952558 5.661527 37 H 8.609074 6.547685 6.810600 6.305278 7.047594 38 H 10.072820 8.327283 8.545057 8.269006 8.869984 39 H 8.617777 7.278177 6.938100 7.076295 7.229288 40 H 6.859941 5.149670 4.633919 4.619293 4.804878 41 H 4.034873 3.830485 2.733433 3.865114 3.816595 42 H 5.526364 6.123515 5.431217 6.168413 6.054659 43 H 4.999472 5.062630 4.689744 5.088637 5.344961 44 H 2.720242 1.089659 2.184908 2.813064 4.225125 45 H 3.297624 1.089279 2.176735 2.737728 4.183443 46 H 6.079819 4.222639 2.784075 2.169349 1.091280 47 H 6.848236 4.710744 3.511995 2.171219 1.091845 48 H 5.884026 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716510 1.399115 22 C 5.973060 4.402200 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288421 6.767349 27 C 4.877298 7.243261 6.561713 10.530337 7.377815 28 C 6.126835 8.530624 7.910377 11.865967 8.755133 29 C 6.576015 8.989336 8.553932 12.910055 9.549225 30 C 5.870151 8.219093 7.962902 12.722840 9.093085 31 C 4.531460 6.861651 6.611897 11.479221 7.764549 32 H 6.785737 7.984672 7.082810 8.880417 7.163856 33 H 5.739850 7.647295 7.230530 11.274136 8.085514 34 H 2.440579 4.189895 3.175292 7.094584 3.780700 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742029 2.723898 4.581611 2.158310 38 H 6.858794 5.066143 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784572 4.022163 2.686852 4.590148 2.148079 41 H 4.899745 7.145540 6.290545 9.775036 6.920307 42 H 7.639171 10.054605 9.629458 13.928016 10.619023 43 H 6.510930 8.775450 8.659521 13.611421 9.864670 44 H 3.387546 5.160642 5.010403 9.858785 6.122886 45 H 2.569597 3.956150 3.547212 8.105817 4.479162 46 H 2.769332 4.791458 4.198198 8.597411 5.102195 47 H 2.685131 4.464741 4.392203 9.448006 5.588162 48 H 3.436934 5.698750 5.407209 10.257789 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070833 9.025834 7.925220 6.718576 27 C 8.702365 9.609282 9.365986 8.151929 7.069589 28 C 10.082467 10.990695 10.724897 9.489888 8.430604 29 C 10.839070 11.846251 11.706690 10.527062 9.387250 30 C 10.316606 11.422693 11.445182 10.360495 9.133001 31 C 8.963090 10.091950 10.173918 9.140489 7.882351 32 H 7.932084 8.370606 8.093667 7.335647 6.839907 33 H 9.088250 10.046395 10.106996 9.216744 8.168246 34 H 5.105108 5.995801 5.839289 4.726781 3.539094 35 H 6.797044 8.065450 8.393844 7.543032 6.170829 36 H 2.929234 4.246296 5.260325 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263771 9.056442 8.681536 7.414570 6.433127 42 H 11.915784 12.912226 12.744282 11.544224 10.425865 43 H 11.040889 12.199058 12.305118 11.267107 10.007124 44 H 7.076791 8.228995 8.539932 7.771926 6.543437 45 H 5.409914 6.503081 6.797930 6.086206 4.904889 46 H 6.455307 7.445018 7.325355 6.172329 4.940665 47 H 6.782600 7.941492 8.097295 7.135733 5.821676 48 H 7.837349 8.942433 8.944966 7.838043 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626290 5.613443 6.430351 7.190208 7.201193 33 H 3.165566 3.688778 4.093435 4.082947 3.606019 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762665 4.037390 4.989140 5.046240 4.094206 36 H 7.308996 8.318916 9.601052 10.029753 9.215689 37 H 8.331546 9.142556 10.508424 11.151111 10.504490 38 H 10.046127 10.630327 12.013490 12.839014 12.368971 39 H 8.149179 8.191933 9.477359 10.607104 10.581919 40 H 5.904977 6.139346 7.478306 8.484642 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987992 4.920370 4.975490 4.040188 45 H 3.461002 4.488552 5.708031 6.129184 5.423440 46 H 3.319642 3.649067 4.727847 5.433582 5.217392 47 H 4.007876 4.724282 5.633886 5.957076 5.405070 48 H 2.671969 3.194759 3.927379 4.236566 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466802 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434594 5.023631 4.981198 0.000000 35 H 2.827906 7.126651 4.780183 3.483851 0.000000 36 H 7.860917 8.795590 8.574456 5.230543 5.211480 37 H 9.129065 8.393222 9.261692 5.632898 6.806447 38 H 11.022803 9.123315 10.880934 7.018009 8.931542 39 H 9.437720 7.382146 9.493409 5.012814 8.081812 40 H 7.130753 6.479299 7.590636 2.756788 5.632943 41 H 3.363415 5.279259 4.251963 3.182750 4.521277 42 H 3.383811 7.968568 4.847293 6.933354 6.052416 43 H 2.132497 7.986978 4.103277 6.554115 4.562707 44 H 2.800024 5.158785 2.677939 3.644738 2.561288 45 H 4.098952 4.602366 3.784035 2.559290 3.028785 46 H 4.242230 7.415055 6.259024 2.653798 3.060115 47 H 4.428846 8.596131 6.840324 3.881973 2.514162 48 H 3.069511 7.887965 5.750353 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815234 10.099850 7.351944 5.456920 42 H 11.091020 12.233366 13.910178 11.583259 9.503001 43 H 9.723186 11.144958 13.113464 11.541363 9.239337 44 H 6.056303 7.087361 9.032839 8.286796 6.107764 45 H 4.864619 5.513154 7.318921 6.656067 4.598689 46 H 5.799011 6.885489 8.468986 6.399603 4.061909 47 H 5.351704 6.963008 8.869605 7.555431 5.164450 48 H 6.691911 8.110870 9.929655 8.105699 5.719914 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974597 4.513886 0.000000 45 H 4.571382 7.186945 6.069503 1.770132 0.000000 46 H 3.490848 6.387301 6.050756 4.763296 4.411550 47 H 4.893549 6.870188 5.983267 4.909128 4.829108 48 H 3.557945 5.131629 4.544973 4.417825 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514209794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000073 0.000000692 0.000000276 2 9 0.000000377 0.000001100 0.000000659 3 9 -0.000000410 0.000000414 -0.000000042 4 8 -0.000000106 -0.000000018 -0.000000124 5 7 0.000000674 0.000000015 0.000000239 6 7 0.000000943 -0.000000797 0.000000384 7 7 0.000000707 -0.000000620 0.000000511 8 7 -0.000000130 0.000000000 0.000000011 9 7 -0.000000389 -0.000002153 -0.000001050 10 6 0.000000913 -0.000000702 0.000000189 11 6 0.000001162 0.000000135 0.000000438 12 6 0.000000379 0.000000096 0.000000388 13 6 0.000000064 0.000000250 0.000000200 14 6 -0.000000174 0.000000656 0.000000112 15 6 -0.000000592 0.000000845 -0.000000055 16 6 -0.000000183 0.000000475 0.000000102 17 6 -0.000000071 0.000000242 0.000000049 18 6 -0.000000144 -0.000000046 -0.000000239 19 6 -0.000000677 -0.000001615 -0.000001193 20 6 -0.000000246 -0.000000512 -0.000000312 21 6 -0.000000107 -0.000000692 -0.000000369 22 6 -0.000000080 -0.000001154 -0.000000567 23 6 -0.000000229 -0.000001407 -0.000000692 24 6 -0.000000477 -0.000001163 -0.000000637 25 6 -0.000000436 -0.000000740 -0.000000550 26 6 0.000000001 0.000000562 0.000000254 27 6 -0.000000073 0.000000347 -0.000000040 28 6 -0.000000171 0.000000587 0.000000071 29 6 -0.000000038 0.000000948 0.000000390 30 6 0.000000192 0.000001129 0.000000512 31 6 0.000000025 0.000001032 0.000000452 32 1 0.000000989 -0.000001164 0.000000186 33 1 0.000000936 0.000000170 0.000000752 34 1 -0.000000197 -0.000000146 -0.000000137 35 1 -0.000000033 0.000000959 0.000000343 36 1 -0.000000045 0.000000239 0.000000054 37 1 0.000000058 -0.000000533 -0.000000164 38 1 -0.000000067 -0.000001252 -0.000000524 39 1 -0.000000656 -0.000001320 -0.000000937 40 1 -0.000000526 -0.000000598 -0.000000587 41 1 -0.000000294 0.000000077 -0.000000138 42 1 -0.000000057 0.000001104 0.000000410 43 1 0.000000287 0.000001427 0.000000748 44 1 0.000000619 0.000000490 0.000000574 45 1 0.000000521 0.000000016 0.000000402 46 1 -0.000000758 0.000000548 -0.000000265 47 1 -0.000000770 0.000001047 -0.000000065 48 1 -0.000000640 0.000001030 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002153 RMS 0.000000622 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 0.000000058 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= -5.32D-11 DEPred=-3.97D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.59645069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63355 0.36645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 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2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 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Maximum Force 0.000000 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=-1.033389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926402 6.673663 2 9 0 -1.989172 10.819275 2.821708 3 9 0 2.367798 9.375948 -0.054697 4 8 0 1.084458 8.418355 4.470072 5 7 0 1.125847 11.197545 5.089217 6 7 0 2.143400 10.918503 5.935371 7 7 0 2.702010 12.623231 4.566704 8 7 0 -0.492368 7.381518 6.489992 9 7 0 3.769345 4.254724 11.990076 10 6 0 3.060340 11.796696 5.583385 11 6 0 1.480083 12.213189 4.284142 12 6 0 -0.101793 10.427940 5.115958 13 6 0 -0.055069 9.191346 4.179760 14 6 0 -1.351210 8.339298 4.373916 15 6 0 -1.369031 7.117982 3.443990 16 6 0 -1.478381 7.879585 5.803376 17 6 0 -2.193876 7.228622 8.034164 18 6 0 -0.874557 7.012701 7.765492 19 6 0 2.985406 4.722509 11.278598 20 6 0 0.120999 6.429780 8.682261 21 6 0 -0.114502 6.371282 10.060172 22 6 0 0.818189 5.809980 10.914144 23 6 0 2.013886 5.301834 10.397235 24 6 0 2.264427 5.361886 9.023760 25 6 0 1.322483 5.922365 8.177973 26 6 0 0.069888 9.649341 2.730048 27 6 0 1.179049 9.294850 1.966304 28 6 0 1.283535 9.734256 0.658463 29 6 0 0.320777 10.524766 0.057941 30 6 0 -0.791016 10.885658 0.808407 31 6 0 -0.892826 10.445740 2.114731 32 1 0 4.018945 11.848077 6.080506 33 1 0 0.824918 12.618529 3.526735 34 1 0 0.912622 7.973304 5.323009 35 1 0 -2.207689 8.974848 4.140728 36 1 0 -2.744147 7.002814 8.934768 37 1 0 -1.027608 6.782013 10.475285 38 1 0 0.628833 5.770739 11.980389 39 1 0 3.191713 4.967726 8.624600 40 1 0 1.511256 5.963555 7.112528 41 1 0 1.954033 8.677371 2.399030 42 1 0 0.441158 10.847266 -0.969007 43 1 0 -1.579457 11.502638 0.394543 44 1 0 -0.929744 11.081024 4.841486 45 1 0 -0.239918 10.104670 6.146952 46 1 0 -0.486939 6.499185 3.616886 47 1 0 -2.260046 6.514194 3.627454 48 1 0 -1.377319 7.427948 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917747 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647809 4.234231 4.799737 0.000000 5 N 5.482075 3.871438 5.596473 2.847621 0.000000 6 N 5.977241 5.175220 6.189568 3.085320 1.352499 7 N 7.665704 5.320381 5.658081 4.506306 2.188582 8 N 2.551362 5.245464 7.415608 2.764324 4.375254 9 N 9.342020 12.661470 13.163124 9.005272 10.139660 10 C 7.254689 5.837789 6.174755 4.069000 2.084573 11 C 6.630359 4.014653 5.259610 3.819928 1.343564 12 C 4.117915 2.996486 5.825911 2.421320 1.449174 13 C 4.045206 2.869706 4.882108 1.407237 2.499302 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697757 3.804126 5.594918 2.960308 5.057076 16 C 1.734566 4.218178 7.165836 2.938727 4.277954 17 C 1.718386 6.332803 9.531503 4.986551 5.953622 18 C 2.540037 6.338247 8.789378 4.083307 5.355089 19 C 8.187407 11.551448 12.267008 7.976773 9.148359 20 C 3.984808 7.620142 9.490123 4.756598 6.054029 21 C 4.699679 8.700252 10.839760 6.072663 7.038584 22 C 6.072286 9.922793 11.637563 6.957053 7.940420 23 C 6.758193 10.190939 11.223482 6.760755 7.982673 24 C 6.291557 9.292020 9.926820 5.609849 7.129649 25 C 4.977353 7.977240 8.988703 4.476065 6.116094 26 C 5.273594 2.369995 3.620765 2.360584 3.012917 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590284 4.070320 1.346332 4.037275 4.668796 29 C 7.835930 3.614001 2.350057 4.948441 5.139505 30 C 6.923997 2.343793 3.605867 4.797163 4.700742 31 C 5.610638 1.356952 4.059869 3.683418 3.672577 32 H 8.043001 6.911994 6.817508 4.792463 3.126637 33 H 6.810440 3.413719 5.071633 4.312621 2.133332 34 H 4.118750 4.772469 5.744969 0.977292 3.239730 35 H 2.847546 2.278041 6.220736 3.355053 4.117339 36 H 2.453638 7.246024 10.610100 6.049420 6.881924 37 H 4.423385 8.706396 11.363881 6.572749 7.289994 38 H 6.768908 10.780681 12.683249 7.976360 8.785527 39 H 7.115222 9.734256 9.769414 5.797195 7.455023 40 H 4.919309 7.364927 7.984184 3.631911 5.624675 41 H 6.569801 4.507247 2.584567 2.261076 3.778131 42 H 8.867532 4.502978 2.590885 5.991413 6.106847 43 H 7.360230 2.554600 4.506157 5.763608 5.426944 44 H 4.183806 2.295736 6.144402 3.359280 2.073742 45 H 3.538342 3.824630 6.766954 2.722049 2.044136 46 H 4.193646 4.642434 5.468621 2.623057 5.181064 47 H 3.433556 4.388202 6.569993 3.939738 5.961107 48 H 4.592865 3.472061 4.882118 3.366867 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445800 6.432623 0.000000 9 N 9.149268 11.237330 7.628235 0.000000 10 C 1.317533 1.358382 5.739116 9.921175 0.000000 11 C 2.200627 1.319500 5.665808 11.311910 2.087752 12 C 2.439873 3.603095 3.364700 10.017375 3.477220 13 C 3.301289 4.419167 2.967133 9.999871 4.296950 14 C 4.615489 5.900664 2.476434 10.045383 5.733950 15 C 5.743528 6.938416 3.180585 10.374814 6.788718 16 C 4.729667 6.442609 1.300666 8.885579 5.999345 17 C 6.068947 8.068134 2.302819 7.749407 7.381083 18 C 5.264285 7.382555 1.381664 6.857068 6.567466 19 C 8.224925 10.370691 6.488142 1.157405 9.082135 20 C 5.637743 7.871357 2.467401 5.383580 6.859048 21 C 6.541355 8.786228 3.729551 4.825828 7.717276 22 C 7.255437 9.500482 4.874466 3.505107 8.323761 23 C 7.174397 9.384639 5.086546 2.591374 8.151775 24 C 6.358363 8.531351 4.254270 3.505655 7.340056 25 C 5.537560 7.736018 2.876125 4.827037 6.652804 26 C 4.022975 4.375545 4.426774 11.337372 4.657839 27 C 4.395420 4.489945 5.188278 11.514709 4.783488 28 C 5.476090 5.062864 6.534212 12.830042 5.627215 29 C 6.166131 5.513870 7.205032 13.913371 6.297106 30 C 5.907423 5.417119 6.681961 13.776644 6.201882 31 C 4.903006 4.865848 5.356559 12.553365 5.429932 32 H 2.098294 2.150995 6.361585 9.625193 1.081061 33 H 3.229553 2.145934 6.159742 12.257693 3.146797 34 H 3.250231 5.039417 1.919910 8.150981 4.393041 35 H 5.092202 6.131663 3.316635 10.936946 6.147862 36 H 6.943855 8.962683 3.345274 7.701460 8.240457 37 H 6.912067 9.107207 4.065520 5.629613 8.111045 38 H 8.083045 10.306184 5.830623 3.487293 9.118444 39 H 6.613823 8.678311 4.894425 3.488332 7.476702 40 H 5.131941 7.228444 2.532327 5.639995 6.226032 41 H 4.190971 4.563780 4.939644 10.716499 4.592844 42 H 7.111480 6.237756 8.277653 14.915639 7.120069 43 H 6.700870 6.082237 7.437734 14.683267 6.966941 44 H 3.266070 3.955192 4.073722 10.944503 4.121088 45 H 2.527310 4.182735 2.756258 9.189024 3.751301 46 H 5.641315 6.969612 3.005541 9.657322 6.671876 47 H 6.641894 7.926191 3.474343 10.554251 7.748354 48 H 6.090505 6.952430 4.187097 11.338886 6.994790 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391036 1.551714 0.000000 14 C 4.799095 2.544425 1.563223 0.000000 15 C 5.897834 3.918826 2.562556 1.535152 0.000000 16 C 5.462665 2.976853 2.526394 1.506939 2.481673 17 C 7.239237 4.809197 4.825268 3.916772 4.665009 18 C 6.686494 4.391020 4.274989 3.672853 4.350974 19 C 10.358508 8.947674 8.922359 8.919755 9.277958 20 C 7.391778 5.362223 5.284862 4.937154 5.489381 21 C 8.368578 6.395458 6.521928 6.142967 6.775343 22 C 9.241002 7.469329 7.586049 7.340185 7.892909 23 C 9.242385 7.657999 7.620097 7.538596 7.942931 24 C 8.367767 6.821643 6.596147 6.599914 6.886199 25 C 7.400083 5.630694 5.345054 5.240329 5.575334 26 C 3.313183 2.515604 1.525463 2.537328 2.997995 27 C 3.738943 3.583961 2.536365 3.621034 3.662653 28 C 4.396508 4.719067 3.806066 4.763652 4.651898 29 C 4.696333 5.076562 4.348409 5.118540 5.091851 30 C 4.359010 4.386290 3.844260 4.417084 4.634197 31 C 3.668913 3.103775 2.557281 3.122680 3.614923 32 H 3.131461 4.464036 5.221938 6.637962 7.639064 33 H 1.080374 2.860612 3.598111 4.874943 5.922522 34 H 4.402032 2.664047 1.930562 2.481867 3.077049 35 H 4.909897 2.738129 2.163833 1.091723 2.153310 36 H 8.162135 5.770340 5.884804 4.952558 5.661524 37 H 8.609091 6.547694 6.810606 6.305280 7.047593 38 H 10.072835 8.327289 8.545062 8.269008 8.869985 39 H 8.617771 7.278165 6.938094 7.076295 7.229295 40 H 6.859932 5.149656 4.633912 4.619292 4.804886 41 H 4.034884 3.830485 2.733433 3.865114 3.816594 42 H 5.526363 6.123515 5.431217 6.168413 6.054658 43 H 4.999465 5.062631 4.689744 5.088637 5.344961 44 H 2.720239 1.089659 2.184908 2.813062 4.225123 45 H 3.297623 1.089279 2.176735 2.737729 4.183444 46 H 6.079824 4.222639 2.784075 2.169349 1.091280 47 H 6.848237 4.710744 3.511995 2.171219 1.091845 48 H 5.884028 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027133 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771728 2.451988 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753900 2.487159 3.717370 1.398334 26 C 3.869692 6.254451 5.761905 10.288421 6.767350 27 C 4.877298 7.243262 6.561714 10.530339 7.377817 28 C 6.126835 8.530624 7.910378 11.865969 8.755135 29 C 6.576015 8.989337 8.553933 12.910057 9.549226 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861652 6.611898 11.479221 7.764549 32 H 6.785744 7.984690 7.082824 8.880432 7.163871 33 H 5.739850 7.647296 7.230532 11.274139 8.085516 34 H 2.440580 4.189897 3.175294 7.094585 3.780702 35 H 2.120352 4.267124 4.331995 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820228 2.742027 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644136 2.672963 3.401452 39 H 6.184497 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022165 2.686853 4.590147 2.148079 41 H 4.899745 7.145541 6.290546 9.775039 6.920309 42 H 7.639171 10.054605 9.629459 13.928018 10.619024 43 H 6.510930 8.775451 8.659521 13.611420 9.864670 44 H 3.387543 5.160641 5.010400 9.858778 6.122882 45 H 2.569599 3.956156 3.547212 8.105810 4.479159 46 H 2.769332 4.791456 4.198199 8.597417 5.102198 47 H 2.685131 4.464737 4.392203 9.448010 5.588164 48 H 3.436934 5.698748 5.407210 10.257794 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031836 9.070836 9.025835 7.925218 6.718574 27 C 8.702369 9.609286 9.365988 8.151928 7.069588 28 C 10.082472 10.990700 10.724899 9.489887 8.430603 29 C 10.839074 11.846255 11.706692 10.527061 9.387248 30 C 10.316610 11.422696 11.445183 10.360493 9.132999 31 C 8.963093 10.091953 10.173919 9.140487 7.882349 32 H 7.932112 8.370633 8.093683 7.335649 6.839908 33 H 9.088257 10.046402 10.107000 9.216742 8.168244 34 H 5.105113 5.995805 5.839290 4.726779 3.539090 35 H 6.797044 8.065451 8.393844 7.543032 6.170828 36 H 2.929232 4.246295 5.260325 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263776 9.056448 8.681539 7.414569 6.433126 42 H 11.915788 12.912230 12.744284 11.544224 10.425864 43 H 11.040892 12.199060 12.305118 11.267105 10.007122 44 H 7.076791 8.228994 8.539926 7.771916 6.543427 45 H 5.409917 6.503082 6.797924 6.086195 4.904877 46 H 6.455308 7.445020 7.325360 6.172337 4.940672 47 H 6.782599 7.941492 8.097299 7.135740 5.821683 48 H 7.837350 8.942435 8.944970 7.838049 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626283 5.613433 6.430338 7.190194 7.201180 33 H 3.165574 3.688793 4.093451 4.082956 3.606021 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762665 4.037390 4.989140 5.046240 4.094206 36 H 7.308998 8.318917 9.601053 10.029753 9.215690 37 H 8.331552 9.142563 10.508431 11.151117 10.504495 38 H 10.046132 10.630333 12.013496 12.839020 12.368975 39 H 8.149174 8.191930 9.477356 10.607102 10.581915 40 H 5.904971 6.139341 7.478302 8.484638 8.322830 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739919 3.987995 4.920373 4.975493 4.040191 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319642 3.649066 4.727847 5.433581 5.217392 47 H 4.007876 4.724282 5.633886 5.957076 5.405070 48 H 2.671970 3.194759 3.927379 4.236566 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466793 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434594 5.023635 4.981205 0.000000 35 H 2.827906 7.126651 4.780178 3.483851 0.000000 36 H 7.860918 8.795612 8.574456 5.230546 5.211480 37 H 9.129071 8.393258 9.261702 5.632905 6.806448 38 H 11.022807 9.123349 10.880944 7.018015 8.931543 39 H 9.437716 7.382137 9.493405 5.012809 8.081811 40 H 7.130748 6.479288 7.590629 2.756779 5.632942 41 H 3.363415 5.279252 4.251981 3.182751 4.521276 42 H 3.383811 7.968552 4.847302 6.933355 6.052416 43 H 2.132497 7.986965 4.103274 6.554115 4.562707 44 H 2.800026 5.158785 2.677935 3.644736 2.561285 45 H 4.098954 4.602368 3.784033 2.559287 3.028788 46 H 4.242230 7.415056 6.259031 2.653799 3.060115 47 H 4.428845 8.596132 6.840325 3.881974 2.514162 48 H 3.069511 7.887962 5.750357 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708589 2.455974 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744373 4.292301 4.950951 2.470217 0.000000 41 H 8.221491 8.815241 10.099857 7.351941 5.456914 42 H 11.091021 12.233372 13.910184 11.583257 9.502997 43 H 9.723187 11.144963 13.113467 11.541359 9.239333 44 H 6.056303 7.087366 9.032841 8.286782 6.107749 45 H 4.864626 5.513164 7.318925 6.656051 4.598671 46 H 5.799008 6.885488 8.468987 6.399612 4.061920 47 H 5.351699 6.963003 8.869603 7.555442 5.164461 48 H 6.691908 8.110869 9.929656 8.105706 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478762 5.974601 4.513889 0.000000 45 H 4.571381 7.186946 6.069505 1.770132 0.000000 46 H 3.490848 6.387300 6.050755 4.763294 4.411550 47 H 4.893549 6.870187 5.983267 4.909125 4.829109 48 H 3.557945 5.131629 4.544973 4.417823 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512154507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000084 0.000000719 0.000000225 2 9 0.000000342 0.000001090 0.000000656 3 9 -0.000000400 0.000000434 -0.000000044 4 8 -0.000000192 0.000000032 -0.000000054 5 7 0.000000780 -0.000000205 0.000000411 6 7 0.000000487 -0.000000399 0.000000155 7 7 0.000001121 -0.000000439 0.000000346 8 7 -0.000000173 -0.000000040 -0.000000135 9 7 -0.000000504 -0.000002102 -0.000001164 10 6 0.000000950 -0.000000856 0.000000450 11 6 0.000000871 -0.000000293 0.000000535 12 6 0.000000548 0.000000244 0.000000406 13 6 0.000000101 0.000000361 0.000000100 14 6 -0.000000209 0.000000601 0.000000183 15 6 -0.000000561 0.000000837 -0.000000060 16 6 -0.000000329 0.000000522 0.000000041 17 6 -0.000000118 0.000000273 0.000000081 18 6 -0.000000147 -0.000000056 -0.000000169 19 6 -0.000000320 -0.000001812 -0.000000866 20 6 -0.000000209 -0.000000526 -0.000000304 21 6 -0.000000090 -0.000000654 -0.000000322 22 6 -0.000000163 -0.000001052 -0.000000523 23 6 -0.000000391 -0.000001328 -0.000000778 24 6 -0.000000496 -0.000001212 -0.000000798 25 6 -0.000000445 -0.000000781 -0.000000589 26 6 -0.000000007 0.000000549 0.000000219 27 6 -0.000000237 0.000000418 0.000000099 28 6 -0.000000089 0.000000548 0.000000073 29 6 -0.000000065 0.000000969 0.000000360 30 6 0.000000110 0.000001131 0.000000554 31 6 0.000000236 0.000000892 0.000000520 32 1 0.000001010 -0.000001098 0.000000202 33 1 0.000000943 0.000000174 0.000000622 34 1 -0.000000142 -0.000000150 -0.000000170 35 1 -0.000000018 0.000000913 0.000000352 36 1 -0.000000035 0.000000251 0.000000074 37 1 0.000000080 -0.000000467 -0.000000166 38 1 -0.000000031 -0.000001204 -0.000000513 39 1 -0.000000661 -0.000001389 -0.000000942 40 1 -0.000000560 -0.000000640 -0.000000592 41 1 -0.000000284 0.000000100 -0.000000151 42 1 -0.000000053 0.000001109 0.000000384 43 1 0.000000274 0.000001420 0.000000720 44 1 0.000000641 0.000000460 0.000000600 45 1 0.000000540 0.000000035 0.000000312 46 1 -0.000000785 0.000000556 -0.000000277 47 1 -0.000000767 0.000001042 -0.000000072 48 1 -0.000000639 0.000001026 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000083 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= 3.77D-11 DEPred=-1.03D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.83669398D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34116 0.65884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 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-0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00428 0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12675 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.438756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926408 6.673665 2 9 0 -1.989174 10.819272 2.821706 3 9 0 2.367800 9.375950 -0.054695 4 8 0 1.084458 8.418358 4.470073 5 7 0 1.125844 11.197546 5.089218 6 7 0 2.143393 10.918508 5.935378 7 7 0 2.702009 12.623231 4.566707 8 7 0 -0.492368 7.381517 6.489991 9 7 0 3.769345 4.254718 11.990072 10 6 0 3.060334 11.796699 5.583393 11 6 0 1.480084 12.213188 4.284141 12 6 0 -0.101796 10.427942 5.115957 13 6 0 -0.055069 9.191347 4.179760 14 6 0 -1.351210 8.339297 4.373916 15 6 0 -1.369028 7.117981 3.443990 16 6 0 -1.478381 7.879585 5.803376 17 6 0 -2.193874 7.228628 8.034166 18 6 0 -0.874557 7.012703 7.765492 19 6 0 2.985406 4.722505 11.278595 20 6 0 0.121000 6.429780 8.682260 21 6 0 -0.114497 6.371289 10.060173 22 6 0 0.818194 5.809986 10.914143 23 6 0 2.013887 5.301832 10.397233 24 6 0 2.264424 5.361876 9.023757 25 6 0 1.322479 5.922356 8.177971 26 6 0 0.069888 9.649341 2.730048 27 6 0 1.179050 9.294852 1.966305 28 6 0 1.283536 9.734257 0.658464 29 6 0 0.320777 10.524765 0.057941 30 6 0 -0.791016 10.885657 0.808405 31 6 0 -0.892827 10.445738 2.114730 32 1 0 4.018937 11.848083 6.080518 33 1 0 0.824922 12.618524 3.526729 34 1 0 0.912621 7.973305 5.323009 35 1 0 -2.207690 8.974846 4.140726 36 1 0 -2.744144 7.002822 8.934771 37 1 0 -1.027600 6.782027 10.475287 38 1 0 0.628841 5.770750 11.980389 39 1 0 3.191705 4.967710 8.624595 40 1 0 1.511249 5.963542 7.112524 41 1 0 1.954035 8.677374 2.399031 42 1 0 0.441159 10.847265 -0.969008 43 1 0 -1.579458 11.502635 0.394541 44 1 0 -0.929747 11.081025 4.841484 45 1 0 -0.239922 10.104672 6.146951 46 1 0 -0.486935 6.499184 3.616889 47 1 0 -2.260042 6.514191 3.627454 48 1 0 -1.377315 7.427945 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647808 4.234231 4.799737 0.000000 5 N 5.482069 3.871440 5.596473 2.847620 0.000000 6 N 5.977232 5.175221 6.189573 3.085321 1.352499 7 N 7.665698 5.320385 5.658081 4.506302 2.188582 8 N 2.551362 5.245465 7.415608 2.764324 4.375255 9 N 9.342020 12.661471 13.163121 9.005271 10.139662 10 C 7.254681 5.837792 6.174761 4.068999 2.084573 11 C 6.630355 4.014657 5.259606 3.819924 1.343564 12 C 4.117910 2.996486 5.825911 2.421320 1.449174 13 C 4.045204 2.869706 4.882108 1.407237 2.499302 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697760 3.804126 5.594918 2.960308 5.057076 16 C 1.734566 4.218178 7.165836 2.938727 4.277952 17 C 1.718386 6.332801 9.531502 4.986549 5.953617 18 C 2.540037 6.338246 8.789377 4.083306 5.355087 19 C 8.187407 11.551449 12.267006 7.976772 9.148361 20 C 3.984808 7.620142 9.490122 4.756597 6.054028 21 C 4.699679 8.700251 10.839757 6.072660 7.038579 22 C 6.072286 9.922792 11.637560 6.957050 7.940416 23 C 6.758193 10.190940 11.223480 6.760754 7.982674 24 C 6.291556 9.292023 9.926820 5.609851 7.129656 25 C 4.977352 7.977242 8.988704 4.476068 6.116100 26 C 5.273592 2.369995 3.620765 2.360585 3.012917 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590284 4.070320 1.346332 4.037275 4.668797 29 C 7.835929 3.614001 2.350057 4.948441 5.139506 30 C 6.923996 2.343793 3.605867 4.797163 4.700744 31 C 5.610636 1.356952 4.059869 3.683418 3.672578 32 H 8.042992 6.911997 6.817517 4.792464 3.126637 33 H 6.810437 3.413723 5.071623 4.312615 2.133332 34 H 4.118749 4.772469 5.744969 0.977292 3.239730 35 H 2.847546 2.278041 6.220736 3.355054 4.117340 36 H 2.453638 7.246022 10.610099 6.049418 6.881918 37 H 4.423385 8.706393 11.363877 6.572744 7.289984 38 H 6.768908 10.780680 12.683245 7.976356 8.785520 39 H 7.115221 9.734259 9.769415 5.797199 7.455033 40 H 4.919308 7.364930 7.984187 3.631917 5.624687 41 H 6.569801 4.507247 2.584567 2.261077 3.778131 42 H 8.867531 4.502978 2.590885 5.991413 6.106848 43 H 7.360229 2.554600 4.506157 5.763608 5.426946 44 H 4.183802 2.295736 6.144401 3.359280 2.073742 45 H 3.538335 3.824629 6.766954 2.722049 2.044136 46 H 4.193650 4.642434 5.468622 2.623057 5.181064 47 H 3.433562 4.388202 6.569993 3.939738 5.961107 48 H 4.592868 3.472061 4.882117 3.366867 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445800 6.432622 0.000000 9 N 9.149270 11.237329 7.628235 0.000000 10 C 1.317533 1.358382 5.739116 9.921175 0.000000 11 C 2.200627 1.319500 5.665808 11.311911 2.087752 12 C 2.439873 3.603095 3.364702 10.017379 3.477220 13 C 3.301290 4.419167 2.967134 9.999871 4.296951 14 C 4.615490 5.900664 2.476434 10.045382 5.733950 15 C 5.743529 6.938416 3.180582 10.374809 6.788719 16 C 4.729665 6.442607 1.300667 8.885578 5.999343 17 C 6.068938 8.068128 2.302819 7.749407 7.381075 18 C 5.264281 7.382552 1.381664 6.857068 6.567461 19 C 8.224925 10.370690 6.488142 1.157405 9.082134 20 C 5.637740 7.871354 2.467401 5.383580 6.859044 21 C 6.541345 8.786219 3.729550 4.825828 7.717265 22 C 7.255430 9.500475 4.874465 3.505107 8.323751 23 C 7.174397 9.384638 5.086546 2.591374 8.151774 24 C 6.358371 8.531356 4.254270 3.505655 7.340063 25 C 5.537567 7.736023 2.876125 4.827038 6.652810 26 C 4.022978 4.375546 4.426774 11.337371 4.657843 27 C 4.395425 4.489945 5.188277 11.514707 4.783492 28 C 5.476096 5.062864 6.534212 12.830041 5.627220 29 C 6.166136 5.513873 7.205032 13.913370 6.297111 30 C 5.907426 5.417123 6.681961 13.776644 6.201887 31 C 4.903009 4.865851 5.356560 12.553365 5.429936 32 H 2.098294 2.150995 6.361584 9.625191 1.081061 33 H 3.229553 2.145934 6.159742 12.257694 3.146797 34 H 3.250233 5.039416 1.919910 8.150981 4.393042 35 H 5.092202 6.131665 3.316635 10.936946 6.147863 36 H 6.943844 8.962676 3.345273 7.701460 8.240446 37 H 6.912051 9.107193 4.065519 5.629614 8.111028 38 H 8.083034 10.306173 5.830622 3.487293 9.118431 39 H 6.613837 8.678321 4.894425 3.488332 7.476715 40 H 5.131956 7.228454 2.532328 5.639996 6.226045 41 H 4.190976 4.563778 4.939644 10.716497 4.592848 42 H 7.111485 6.237759 8.277653 14.915638 7.120075 43 H 6.700873 6.082242 7.437734 14.683267 6.966946 44 H 3.266069 3.955193 4.073725 10.944508 4.121088 45 H 2.527308 4.182735 2.756262 9.189029 3.751300 46 H 5.641316 6.969610 3.005538 9.657316 6.671876 47 H 6.641894 7.926191 3.474340 10.554246 7.748354 48 H 6.090506 6.952429 4.187095 11.338882 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391034 1.551714 0.000000 14 C 4.799095 2.544425 1.563223 0.000000 15 C 5.897832 3.918826 2.562556 1.535152 0.000000 16 C 5.462664 2.976853 2.526394 1.506939 2.481673 17 C 7.239233 4.809193 4.825267 3.916772 4.665011 18 C 6.686493 4.391020 4.274989 3.672852 4.350973 19 C 10.358509 8.947677 8.922359 8.919754 9.277954 20 C 7.391777 5.362224 5.284862 4.937154 5.489379 21 C 8.368573 6.395456 6.521926 6.142966 6.775343 22 C 9.240997 7.469328 7.586047 7.340184 7.892907 23 C 9.242385 7.658002 7.620097 7.538595 7.942927 24 C 8.367772 6.821650 6.596150 6.599913 6.886194 25 C 7.400088 5.630700 5.345056 5.240329 5.575329 26 C 3.313181 2.515603 1.525463 2.537328 2.997995 27 C 3.738940 3.583960 2.536365 3.621034 3.662652 28 C 4.396505 4.719067 3.806066 4.763652 4.651898 29 C 4.696331 5.076561 4.348408 5.118540 5.091852 30 C 4.359010 4.386289 3.844260 4.417084 4.634198 31 C 3.668914 3.103774 2.557281 3.122680 3.614924 32 H 3.131461 4.464036 5.221940 6.637962 7.639065 33 H 1.080374 2.860613 3.598108 4.874942 5.922520 34 H 4.402030 2.664048 1.930562 2.481866 3.077047 35 H 4.909898 2.738130 2.163833 1.091723 2.153310 36 H 8.162130 5.770336 5.884802 4.952558 5.661526 37 H 8.609081 6.547688 6.810602 6.305279 7.047593 38 H 10.072827 8.327286 8.545059 8.269007 8.869984 39 H 8.617780 7.278174 6.938099 7.076295 7.229289 40 H 6.859942 5.149666 4.633917 4.619292 4.804880 41 H 4.034879 3.830485 2.733433 3.865113 3.816594 42 H 5.526362 6.123515 5.431217 6.168413 6.054659 43 H 4.999467 5.062630 4.689744 5.088637 5.344962 44 H 2.720241 1.089659 2.184908 2.813063 4.225124 45 H 3.297624 1.089279 2.176735 2.737729 4.183443 46 H 6.079821 4.222639 2.784075 2.169349 1.091280 47 H 6.848236 4.710744 3.511995 2.171219 1.091845 48 H 5.884026 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288421 6.767349 27 C 4.877298 7.243262 6.561713 10.530338 7.377816 28 C 6.126835 8.530624 7.910378 11.865968 8.755134 29 C 6.576015 8.989336 8.553932 12.910056 9.549225 30 C 5.870150 8.219093 7.962902 12.722840 9.093085 31 C 4.531460 6.861651 6.611897 11.479221 7.764549 32 H 6.785741 7.984680 7.082818 8.880430 7.163866 33 H 5.739849 7.647294 7.230531 11.274140 8.085516 34 H 2.440579 4.189896 3.175293 7.094585 3.780701 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145541 6.290545 9.775037 6.920308 42 H 7.639171 10.054604 9.629458 13.928017 10.619023 43 H 6.510929 8.775450 8.659521 13.611421 9.864670 44 H 3.387544 5.160639 5.010401 9.858783 6.122884 45 H 2.569598 3.956152 3.547212 8.105814 4.479161 46 H 2.769332 4.791458 4.198198 8.597411 5.102195 47 H 2.685131 4.464741 4.392203 9.448006 5.588162 48 H 3.436934 5.698749 5.407209 10.257789 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070834 9.025835 7.925220 6.718576 27 C 8.702366 9.609283 9.365987 8.151929 7.069589 28 C 10.082469 10.990697 10.724898 9.489888 8.430604 29 C 10.839071 11.846253 11.706691 10.527062 9.387250 30 C 10.316608 11.422694 11.445182 10.360495 9.133001 31 C 8.963091 10.091951 10.173919 9.140489 7.882351 32 H 7.932099 8.370621 8.093680 7.335655 6.839914 33 H 9.088253 10.046399 10.107000 9.216746 8.168248 34 H 5.105109 5.995803 5.839290 4.726781 3.539093 35 H 6.797044 8.065451 8.393844 7.543032 6.170829 36 H 2.929233 4.246296 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263772 9.056444 8.681538 7.414570 6.433127 42 H 11.915785 12.912228 12.744283 11.544225 10.425865 43 H 11.040890 12.199059 12.305118 11.267107 10.007124 44 H 7.076790 8.228994 8.539930 7.771923 6.543434 45 H 5.409915 6.503081 6.797928 6.086203 4.904885 46 H 6.455306 7.445017 7.325355 6.172330 4.940666 47 H 6.782599 7.941491 8.097295 7.135734 5.821677 48 H 7.837349 8.942433 8.944967 7.838044 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626287 5.613439 6.430346 7.190201 7.201186 33 H 3.165569 3.688784 4.093442 4.082950 3.606018 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762665 4.037390 4.989139 5.046239 4.094206 36 H 7.308996 8.318916 9.601052 10.029753 9.215689 37 H 8.331548 9.142558 10.508426 11.151112 10.504492 38 H 10.046129 10.630329 12.013492 12.839016 12.368973 39 H 8.149178 8.191933 9.477359 10.607104 10.581918 40 H 5.904976 6.139345 7.478305 8.484641 8.322834 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739918 3.987994 4.920372 4.975492 4.040190 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319642 3.649067 4.727848 5.433582 5.217393 47 H 4.007876 4.724282 5.633886 5.957076 5.405070 48 H 2.671969 3.194759 3.927378 4.236566 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466798 0.000000 33 H 3.108923 4.161388 0.000000 34 H 4.434594 5.023636 4.981202 0.000000 35 H 2.827906 7.126652 4.780180 3.483851 0.000000 36 H 7.860917 8.795599 8.574454 5.230544 5.211480 37 H 9.129067 8.393238 9.261695 5.632900 6.806448 38 H 11.022805 9.123332 10.880939 7.018011 8.931543 39 H 9.437719 7.382152 9.493411 5.012813 8.081812 40 H 7.130752 6.479302 7.590637 2.756786 5.632943 41 H 3.363415 5.279257 4.251971 3.182751 4.521276 42 H 3.383811 7.968560 4.847296 6.933354 6.052415 43 H 2.132497 7.986971 4.103273 6.554115 4.562707 44 H 2.800025 5.158785 2.677937 3.644737 2.561287 45 H 4.098953 4.602366 3.784034 2.559289 3.028788 46 H 4.242231 7.415057 6.259027 2.653797 3.060115 47 H 4.428845 8.596132 6.840323 3.881973 2.514161 48 H 3.069512 7.887964 5.750353 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708590 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815236 10.099852 7.351944 5.456918 42 H 11.091020 12.233368 13.910180 11.583259 9.503000 43 H 9.723185 11.144960 13.113465 11.541362 9.239336 44 H 6.056300 7.087362 9.032839 8.286792 6.107759 45 H 4.864621 5.513157 7.318922 6.656062 4.598684 46 H 5.799010 6.885488 8.468985 6.399604 4.061911 47 H 5.351703 6.963007 8.869604 7.555433 5.164452 48 H 6.691911 8.110869 9.929654 8.105700 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478762 5.974599 4.513887 0.000000 45 H 4.571381 7.186945 6.069504 1.770132 0.000000 46 H 3.490848 6.387301 6.050756 4.763295 4.411550 47 H 4.893549 6.870187 5.983267 4.909126 4.829109 48 H 3.557944 5.131629 4.544973 4.417824 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513021863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3574 3424. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 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 0.000000057 0.000000669 0.000000219 2 9 0.000000359 0.000001115 0.000000650 3 9 -0.000000368 0.000000408 -0.000000084 4 8 -0.000000189 -0.000000031 -0.000000073 5 7 0.000000812 -0.000000225 0.000000446 6 7 0.000000481 -0.000000434 0.000000020 7 7 0.000001241 -0.000000348 0.000000333 8 7 -0.000000212 0.000000108 -0.000000191 9 7 -0.000000563 -0.000002055 -0.000001208 10 6 0.000000984 -0.000000945 0.000000436 11 6 0.000000619 -0.000000307 0.000000699 12 6 0.000000582 0.000000266 0.000000390 13 6 0.000000050 0.000000415 0.000000117 14 6 -0.000000159 0.000000639 0.000000202 15 6 -0.000000606 0.000000829 -0.000000060 16 6 -0.000000227 0.000000486 0.000000039 17 6 -0.000000114 0.000000245 0.000000051 18 6 -0.000000183 -0.000000104 -0.000000053 19 6 -0.000000163 -0.000001917 -0.000000731 20 6 -0.000000205 -0.000000519 -0.000000339 21 6 -0.000000100 -0.000000713 -0.000000332 22 6 -0.000000274 -0.000001071 -0.000000513 23 6 -0.000000452 -0.000001284 -0.000000822 24 6 -0.000000476 -0.000001127 -0.000000888 25 6 -0.000000422 -0.000000732 -0.000000571 26 6 0.000000019 0.000000549 0.000000195 27 6 -0.000000261 0.000000404 0.000000122 28 6 -0.000000146 0.000000556 0.000000121 29 6 -0.000000046 0.000000973 0.000000327 30 6 0.000000114 0.000001144 0.000000578 31 6 0.000000252 0.000000863 0.000000524 32 1 0.000001036 -0.000001111 0.000000175 33 1 0.000000940 0.000000231 0.000000641 34 1 -0.000000135 -0.000000130 -0.000000177 35 1 -0.000000010 0.000000924 0.000000364 36 1 -0.000000041 0.000000231 0.000000071 37 1 0.000000056 -0.000000525 -0.000000160 38 1 -0.000000050 -0.000001259 -0.000000510 39 1 -0.000000615 -0.000001346 -0.000000933 40 1 -0.000000522 -0.000000603 -0.000000579 41 1 -0.000000295 0.000000097 -0.000000160 42 1 -0.000000055 0.000001109 0.000000384 43 1 0.000000271 0.000001435 0.000000724 44 1 0.000000666 0.000000436 0.000000611 45 1 0.000000528 0.000000045 0.000000291 46 1 -0.000000779 0.000000558 -0.000000277 47 1 -0.000000760 0.000001039 -0.000000074 48 1 -0.000000639 0.000001012 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000056 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= 6.37D-12 DEPred=-1.44D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.25653239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85719 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27111 0.00000 0.00000 -0.00001 -0.00001 1.27110 D6 -0.83633 -0.00000 0.00000 -0.00001 -0.00001 -0.83634 D7 -2.93515 0.00000 0.00000 -0.00001 -0.00001 -2.93516 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 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-0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.091977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978097 7.926381 6.673656 2 9 0 -1.989169 10.819282 2.821712 3 9 0 2.367790 9.375942 -0.054702 4 8 0 1.084454 8.418350 4.470068 5 7 0 1.125856 11.197538 5.089219 6 7 0 2.143409 10.918489 5.935370 7 7 0 2.702026 12.623215 4.566703 8 7 0 -0.492368 7.381525 6.489994 9 7 0 3.769351 4.254746 11.990084 10 6 0 3.060353 11.796676 5.583382 11 6 0 1.480095 12.213181 4.284144 12 6 0 -0.101788 10.427939 5.115959 13 6 0 -0.055070 9.191345 4.179759 14 6 0 -1.351214 8.339302 4.373917 15 6 0 -1.369044 7.117989 3.443988 16 6 0 -1.478383 7.879584 5.803376 17 6 0 -2.193882 7.228603 8.034157 18 6 0 -0.874560 7.012697 7.765491 19 6 0 2.985410 4.722527 11.278604 20 6 0 0.120999 6.429782 8.682261 21 6 0 -0.114513 6.371264 10.060170 22 6 0 0.818179 5.809967 10.914143 23 6 0 2.013889 5.301847 10.397240 24 6 0 2.264441 5.361919 9.023767 25 6 0 1.322495 5.922392 8.177978 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179045 9.294848 1.966301 28 6 0 1.283529 9.734254 0.658461 29 6 0 0.320773 10.524767 0.057941 30 6 0 -0.791017 10.885663 0.808409 31 6 0 -0.892826 10.445744 2.114733 32 1 0 4.018960 11.848051 6.080500 33 1 0 0.824931 12.618526 3.526739 34 1 0 0.912621 7.973304 5.323008 35 1 0 -2.207691 8.974858 4.140734 36 1 0 -2.744155 7.002785 8.934757 37 1 0 -1.027631 6.781975 10.475280 38 1 0 0.628814 5.770711 11.980386 39 1 0 3.191737 4.967779 8.624611 40 1 0 1.511278 5.963596 7.112535 41 1 0 1.954028 8.677366 2.399025 42 1 0 0.441153 10.847268 -0.969008 43 1 0 -1.579457 11.502645 0.394547 44 1 0 -0.929736 11.081027 4.841487 45 1 0 -0.239915 10.104668 6.146952 46 1 0 -0.486952 6.499189 3.616879 47 1 0 -2.260059 6.514203 3.627455 48 1 0 -1.377336 7.427957 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917757 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647812 4.234231 4.799737 0.000000 5 N 5.482093 3.871440 5.596475 2.847621 0.000000 6 N 5.977257 5.175221 6.189568 3.085318 1.352499 7 N 7.665722 5.320383 5.658080 4.506303 2.188582 8 N 2.551362 5.245463 7.415608 2.764322 4.375246 9 N 9.342021 12.661467 13.163126 9.005271 10.139643 10 C 7.254706 5.837791 6.174754 4.068996 2.084573 11 C 6.630378 4.014656 5.259611 3.819927 1.343563 12 C 4.117933 2.996486 5.825911 2.421321 1.449174 13 C 4.045213 2.869706 4.882108 1.407237 2.499302 14 C 2.847113 2.994433 5.875226 2.438846 3.849291 15 C 3.697744 3.804123 5.594918 2.960310 5.057077 16 C 1.734566 4.218180 7.165836 2.938727 4.277955 17 C 1.718386 6.332809 9.531503 4.986554 5.953635 18 C 2.540037 6.338249 8.789378 4.083309 5.355090 19 C 8.187408 11.551445 12.267011 7.976773 9.148344 20 C 3.984808 7.620142 9.490124 4.756598 6.054023 21 C 4.699678 8.700257 10.839767 6.072670 7.038593 22 C 6.072285 9.922796 11.637570 6.957059 7.940424 23 C 6.758193 10.190937 11.223483 6.760755 7.982660 24 C 6.291557 9.292013 9.926815 5.609841 7.129621 25 C 4.977354 7.977233 8.988697 4.476056 6.116067 26 C 5.273599 2.369995 3.620765 2.360584 3.012918 27 C 6.427575 3.618454 2.346091 2.654438 3.657276 28 C 7.590286 4.070319 1.346332 4.037274 4.668798 29 C 7.835933 3.614001 2.350057 4.948441 5.139508 30 C 6.924002 2.343793 3.605867 4.797163 4.700745 31 C 5.610644 1.356952 4.059869 3.683418 3.672579 32 H 8.043018 6.911996 6.817506 4.792459 3.126637 33 H 6.810458 3.413723 5.071635 4.312621 2.133333 34 H 4.118754 4.772469 5.744969 0.977292 3.239724 35 H 2.847547 2.278042 6.220738 3.355053 4.117337 36 H 2.453637 7.246032 10.610100 6.049424 6.881940 37 H 4.423384 8.706406 11.363893 6.572762 7.290017 38 H 6.768907 10.780687 12.683259 7.976370 8.785539 39 H 7.115223 9.734244 9.769404 5.797181 7.454982 40 H 4.919311 7.364915 7.984172 3.631890 5.624634 41 H 6.569802 4.507247 2.584567 2.261076 3.778131 42 H 8.867535 4.502978 2.590885 5.991412 6.106850 43 H 7.360236 2.554600 4.506157 5.763608 5.426947 44 H 4.183828 2.295735 6.144400 3.359280 2.073741 45 H 3.538360 3.824628 6.766955 2.722051 2.044136 46 H 4.193635 4.642430 5.468617 2.623058 5.181064 47 H 3.433535 4.388201 6.569994 3.939739 5.961107 48 H 4.592853 3.472057 4.882121 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432613 0.000000 9 N 9.149247 11.237306 7.628236 0.000000 10 C 1.317533 1.358382 5.739106 9.921150 0.000000 11 C 2.200627 1.319500 5.665800 11.311892 2.087752 12 C 2.439873 3.603094 3.364694 10.017366 3.477220 13 C 3.301288 4.419166 2.967131 9.999869 4.296948 14 C 4.615487 5.900663 2.476435 10.045386 5.733948 15 C 5.743528 6.938415 3.180592 10.374827 6.788717 16 C 4.729666 6.442609 1.300666 8.885579 5.999344 17 C 6.068959 8.068147 2.302819 7.749408 7.381096 18 C 5.264285 7.382555 1.381665 6.857068 6.567465 19 C 8.224905 10.370670 6.488143 1.157405 9.082112 20 C 5.637735 7.871349 2.467402 5.383581 6.859039 21 C 6.541364 8.786237 3.729552 4.825828 7.717286 22 C 7.255441 9.500486 4.874467 3.505107 8.323764 23 C 7.174380 9.384621 5.086547 2.591374 8.151755 24 C 6.358327 8.531314 4.254270 3.505655 7.340015 25 C 5.537525 7.735984 2.876124 4.827038 6.652766 26 C 4.022975 4.375544 4.426773 11.337370 4.657838 27 C 4.395420 4.489943 5.188277 11.514709 4.783486 28 C 5.476091 5.062863 6.534212 12.830043 5.627214 29 C 6.166133 5.513872 7.205031 13.913371 6.297107 30 C 5.907424 5.417122 6.681960 13.776643 6.201884 31 C 4.903007 4.865850 5.356558 12.553362 5.429933 32 H 2.098294 2.150995 6.361574 9.625163 1.081061 33 H 3.229553 2.145934 6.159736 12.257677 3.146797 34 H 3.250222 5.039409 1.919909 8.150980 4.393031 35 H 5.092199 6.131662 3.316634 10.936945 6.147860 36 H 6.943871 8.962701 3.345274 7.701460 8.240475 37 H 6.912093 9.107234 4.065522 5.629613 8.111073 38 H 8.083059 10.306198 5.830624 3.487294 9.118459 39 H 6.613771 8.678256 4.894424 3.488333 7.476642 40 H 5.131888 7.228393 2.532326 5.639995 6.225975 41 H 4.190970 4.563775 4.939644 10.716500 4.592840 42 H 7.111482 6.237758 8.277653 14.915640 7.120070 43 H 6.700872 6.082241 7.437733 14.683265 6.966943 44 H 3.266071 3.955192 4.073718 10.944495 4.121089 45 H 2.527312 4.182736 2.756251 9.189015 3.751303 46 H 5.641314 6.969609 3.005551 9.657340 6.671873 47 H 6.641892 7.926190 3.474349 10.554264 7.748352 48 H 6.090507 6.952430 4.187104 11.338901 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391035 1.551714 0.000000 14 C 4.799094 2.544424 1.563222 0.000000 15 C 5.897833 3.918826 2.562556 1.535152 0.000000 16 C 5.462666 2.976856 2.526395 1.506939 2.481672 17 C 7.239249 4.809209 4.825273 3.916772 4.665003 18 C 6.686495 4.391022 4.274991 3.672853 4.350976 19 C 10.358491 8.947666 8.922357 8.919757 9.277970 20 C 7.391772 5.362221 5.284861 4.937156 5.489387 21 C 8.368587 6.395467 6.521934 6.142969 6.775346 22 C 9.241005 7.469334 7.586054 7.340188 7.892914 23 C 9.242371 7.657992 7.620095 7.538598 7.942942 24 C 8.367737 6.821625 6.596139 6.599915 6.886214 25 C 7.400055 5.630675 5.345045 5.240330 5.575348 26 C 3.313183 2.515603 1.525463 2.537328 2.997994 27 C 3.738943 3.583960 2.536365 3.621034 3.662653 28 C 4.396510 4.719067 3.806066 4.763652 4.651897 29 C 4.696335 5.076562 4.348409 5.118540 5.091849 30 C 4.359013 4.386290 3.844260 4.417083 4.634194 31 C 3.668915 3.103775 2.557281 3.122680 3.614921 32 H 3.131461 4.464036 5.221936 6.637959 7.639062 33 H 1.080374 2.860612 3.598111 4.874944 5.922523 34 H 4.402025 2.664044 1.930562 2.481869 3.077056 35 H 4.909896 2.738127 2.163832 1.091723 2.153310 36 H 8.162152 5.770356 5.884810 4.952558 5.661515 37 H 8.609115 6.547714 6.810618 6.305283 7.047591 38 H 10.072847 8.327299 8.545070 8.269011 8.869988 39 H 8.617727 7.278138 6.938081 7.076296 7.229314 40 H 6.859889 5.149627 4.633895 4.619292 4.804905 41 H 4.034882 3.830485 2.733434 3.865114 3.816596 42 H 5.526367 6.123516 5.431217 6.168413 6.054656 43 H 4.999469 5.062631 4.689744 5.088637 5.344957 44 H 2.720238 1.089659 2.184907 2.813062 4.225122 45 H 3.297623 1.089279 2.176735 2.737727 4.183443 46 H 6.079822 4.222638 2.784074 2.169349 1.091280 47 H 6.848237 4.710744 3.511995 2.171219 1.091845 48 H 5.884029 4.244481 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737609 6.605446 5.699668 0.000000 20 C 3.598323 2.533145 1.473565 4.226177 0.000000 21 C 4.717570 3.027132 2.500931 3.716509 1.399115 22 C 5.973061 4.402199 3.771728 2.451989 2.418993 23 C 6.320149 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933607 3.763197 2.452123 2.418947 25 C 4.161041 3.753901 2.487159 3.717370 1.398334 26 C 3.869693 6.254455 5.761906 10.288421 6.767350 27 C 4.877298 7.243264 6.561715 10.530340 7.377817 28 C 6.126835 8.530626 7.910379 11.865970 8.755135 29 C 6.576016 8.989339 8.553934 12.910057 9.549226 30 C 5.870152 8.219098 7.962904 12.722839 9.093086 31 C 4.531461 6.861657 6.611899 11.479219 7.764549 32 H 6.785743 7.984703 7.082823 8.880405 7.163861 33 H 5.739852 7.647309 7.230534 11.274125 8.085511 34 H 2.440581 4.189901 3.175296 7.094585 3.780702 35 H 2.120351 4.267123 4.331994 9.797949 5.703128 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820229 2.742024 2.723898 4.581610 2.158311 38 H 6.858796 5.066140 4.644136 2.672963 3.401452 39 H 6.184496 5.870676 4.631905 2.673275 3.401501 40 H 3.784571 4.022168 2.686854 4.590147 2.148079 41 H 4.899745 7.145543 6.290547 9.775041 6.920310 42 H 7.639172 10.054607 9.629460 13.928018 10.619024 43 H 6.510931 8.775455 8.659523 13.611419 9.864669 44 H 3.387547 5.160657 5.010405 9.858771 6.122881 45 H 2.569600 3.956170 3.547215 8.105802 4.479157 46 H 2.769332 4.791451 4.198204 8.597434 5.102208 47 H 2.685128 4.464725 4.392202 9.448023 5.588168 48 H 3.436934 5.698742 5.407212 10.257807 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031842 9.070841 9.025834 7.925211 6.718566 27 C 8.702376 9.609292 9.365988 8.151922 7.069581 28 C 10.082478 10.990705 10.724900 9.489882 8.430597 29 C 10.839080 11.846261 11.706692 10.527055 9.387243 30 C 10.316615 11.422700 11.445182 10.360487 9.132993 31 C 8.963098 10.091957 10.173917 9.140480 7.882342 32 H 7.932122 8.370636 8.093660 7.335602 6.839867 33 H 9.088265 10.046406 10.106988 9.216717 8.168220 34 H 5.105119 5.995810 5.839289 4.726771 3.539081 35 H 6.797044 8.065450 8.393843 7.543030 6.170827 36 H 2.929229 4.246293 5.260326 5.271280 4.275231 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263783 9.056454 8.681540 7.414563 6.433119 42 H 11.915794 12.912236 12.744284 11.544219 10.425859 43 H 11.040897 12.199063 12.305117 11.267099 10.007116 44 H 7.076801 8.229000 8.539920 7.771900 6.543412 45 H 5.409927 6.503087 6.797917 6.086176 4.904858 46 H 6.455314 7.445030 7.325376 6.172357 4.940691 47 H 6.782597 7.941494 8.097310 7.135758 5.821700 48 H 7.837354 8.942441 8.944982 7.838065 6.554917 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626281 5.613430 6.430337 7.190194 7.201182 33 H 3.165576 3.688794 4.093453 4.082960 3.606026 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762666 4.037392 4.989141 5.046242 4.094208 36 H 7.309002 8.318920 9.601055 10.029757 9.215695 37 H 8.331564 9.142574 10.508442 11.151127 10.504506 38 H 10.046140 10.630343 12.013506 12.839028 12.368983 39 H 8.149163 8.191919 9.477346 10.607091 10.581904 40 H 5.904957 6.139327 7.478289 8.484626 8.322819 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987992 4.920370 4.975491 4.040189 45 H 3.461002 4.488552 5.708031 6.129185 5.423441 46 H 3.319638 3.649063 4.727842 5.433575 5.217386 47 H 4.007876 4.724283 5.633886 5.957076 5.405069 48 H 2.671971 3.194763 3.927380 4.236565 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466793 0.000000 33 H 3.108928 4.161388 0.000000 34 H 4.434594 5.023624 4.981201 0.000000 35 H 2.827907 7.126648 4.780179 3.483852 0.000000 36 H 7.860924 8.795630 8.574473 5.230549 5.211480 37 H 9.129081 8.393288 9.261725 5.632916 6.806449 38 H 11.022814 9.123366 10.880956 7.018023 8.931543 39 H 9.437704 7.382069 9.493366 5.012797 8.081810 40 H 7.130736 6.479226 7.590593 2.756759 5.632941 41 H 3.363415 5.279246 4.251981 3.182751 4.521278 42 H 3.383811 7.968553 4.847306 6.933355 6.052418 43 H 2.132497 7.986967 4.103279 6.554116 4.562709 44 H 2.800024 5.158786 2.677933 3.644733 2.561283 45 H 4.098953 4.602371 3.784032 2.559284 3.028782 46 H 4.242225 7.415052 6.259030 2.653808 3.060115 47 H 4.428845 8.596129 6.840327 3.881980 2.514163 48 H 3.069509 7.887962 5.750359 3.754795 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708585 2.455974 0.000000 39 H 6.282694 4.951701 4.298197 0.000000 40 H 4.744377 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815253 10.099867 7.351930 5.456899 42 H 11.091024 12.233383 13.910192 11.583247 9.502986 43 H 9.723192 11.144973 13.113474 11.541348 9.239322 44 H 6.056322 7.087387 9.032852 8.286758 6.107725 45 H 4.864644 5.513185 7.318937 6.656025 4.598642 46 H 5.799001 6.885490 8.468995 6.399637 4.061945 47 H 5.351683 6.962994 8.869601 7.555466 5.164487 48 H 6.691900 8.110869 9.929660 8.105726 5.719940 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974598 4.513886 0.000000 45 H 4.571382 7.186946 6.069503 1.770132 0.000000 46 H 3.490846 6.387294 6.050749 4.763293 4.411551 47 H 4.893551 6.870187 5.983266 4.909125 4.829108 48 H 3.557951 5.131628 4.544968 4.417822 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512174010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2984 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 308. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3515 3437. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 0.000000747 0.000000225 2 9 0.000000262 0.000001100 0.000000706 3 9 -0.000000520 0.000000465 0.000000051 4 8 -0.000000273 0.000000132 -0.000000093 5 7 0.000000716 -0.000000274 0.000000494 6 7 0.000000693 -0.000000656 0.000000158 7 7 0.000000980 -0.000000624 0.000000497 8 7 -0.000000004 -0.000000229 0.000000119 9 7 -0.000000380 -0.000002194 -0.000001026 10 6 0.000000803 -0.000000620 0.000000346 11 6 0.000001298 0.000000113 0.000000319 12 6 0.000000370 0.000000225 0.000000492 13 6 0.000000347 0.000000276 0.000000111 14 6 -0.000000313 0.000000461 0.000000126 15 6 -0.000000408 0.000000848 -0.000000087 16 6 -0.000000553 0.000000640 0.000000074 17 6 -0.000000061 0.000000232 0.000000107 18 6 -0.000000121 0.000000043 -0.000000427 19 6 -0.000000616 -0.000001590 -0.000001184 20 6 -0.000000220 -0.000000537 -0.000000291 21 6 -0.000000069 -0.000000669 -0.000000341 22 6 0.000000045 -0.000001173 -0.000000521 23 6 -0.000000386 -0.000001352 -0.000000736 24 6 -0.000000448 -0.000001249 -0.000000586 25 6 -0.000000498 -0.000000758 -0.000000561 26 6 -0.000000039 0.000000532 0.000000309 27 6 -0.000000222 0.000000429 0.000000004 28 6 0.000000057 0.000000521 -0.000000081 29 6 -0.000000115 0.000000949 0.000000485 30 6 0.000000135 0.000001154 0.000000460 31 6 0.000000240 0.000000930 0.000000471 32 1 0.000000926 -0.000001141 0.000000174 33 1 0.000000857 0.000000137 0.000000633 34 1 -0.000000188 -0.000000160 -0.000000173 35 1 -0.000000038 0.000000897 0.000000315 36 1 -0.000000043 0.000000250 0.000000063 37 1 0.000000054 -0.000000464 -0.000000190 38 1 -0.000000028 -0.000001214 -0.000000564 39 1 -0.000000696 -0.000001356 -0.000000923 40 1 -0.000000586 -0.000000607 -0.000000597 41 1 -0.000000257 0.000000058 -0.000000137 42 1 -0.000000046 0.000001104 0.000000390 43 1 0.000000303 0.000001414 0.000000724 44 1 0.000000644 0.000000480 0.000000628 45 1 0.000000571 0.000000037 0.000000355 46 1 -0.000000825 0.000000562 -0.000000282 47 1 -0.000000801 0.000001055 -0.000000060 48 1 -0.000000647 0.000001077 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002194 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000074 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= -3.59D-11 DEPred=-1.09D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.15300983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -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 0.000239 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.956750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926430 6.673674 2 9 0 -1.989189 10.819257 2.821692 3 9 0 2.367808 9.375960 -0.054686 4 8 0 1.084457 8.418380 4.470083 5 7 0 1.125830 11.197554 5.089226 6 7 0 2.143349 10.918535 5.935428 7 7 0 2.702024 12.623207 4.566718 8 7 0 -0.492368 7.381515 6.489987 9 7 0 3.769349 4.254695 11.990052 10 6 0 3.060308 11.796708 5.583445 11 6 0 1.480105 12.213164 4.284125 12 6 0 -0.101814 10.427955 5.115952 13 6 0 -0.055075 9.191356 4.179760 14 6 0 -1.351210 8.339295 4.373914 15 6 0 -1.369012 7.117975 3.443994 16 6 0 -1.478382 7.879589 5.803376 17 6 0 -2.193866 7.228649 8.034174 18 6 0 -0.874552 7.012711 7.765492 19 6 0 2.985410 4.722488 11.278578 20 6 0 0.121004 6.429782 8.682257 21 6 0 -0.114477 6.371315 10.060173 22 6 0 0.818214 5.810005 10.914139 23 6 0 2.013891 5.301821 10.397221 24 6 0 2.264411 5.361842 9.023740 25 6 0 1.322467 5.922329 8.177958 26 6 0 0.069883 9.649344 2.730046 27 6 0 1.179051 9.294860 1.966309 28 6 0 1.283539 9.734261 0.658467 29 6 0 0.320776 10.524759 0.057937 30 6 0 -0.791024 10.885644 0.808396 31 6 0 -0.892836 10.445731 2.114721 32 1 0 4.018895 11.848101 6.080600 33 1 0 0.824972 12.618479 3.526676 34 1 0 0.912618 7.973320 5.323015 35 1 0 -2.207695 8.974835 4.140718 36 1 0 -2.744133 7.002851 8.934783 37 1 0 -1.027567 6.782077 10.475292 38 1 0 0.628875 5.770788 11.980388 39 1 0 3.191681 4.967653 8.624573 40 1 0 1.511224 5.963497 7.112509 41 1 0 1.954039 8.677391 2.399042 42 1 0 0.441158 10.847256 -0.969012 43 1 0 -1.579469 11.502614 0.394525 44 1 0 -0.929761 11.081039 4.841466 45 1 0 -0.239952 10.104690 6.146945 46 1 0 -0.486915 6.499186 3.616899 47 1 0 -2.260022 6.514180 3.627454 48 1 0 -1.377296 7.427936 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647801 4.234230 4.799738 0.000000 5 N 5.482046 3.871456 5.596476 2.847605 0.000000 6 N 5.977187 5.175238 6.189619 3.085330 1.352499 7 N 7.665676 5.320417 5.658064 4.506266 2.188582 8 N 2.551362 5.245468 7.415603 2.764323 4.375254 9 N 9.342020 12.661480 13.163107 9.005268 10.139668 10 C 7.254641 5.837818 6.174796 4.068988 2.084573 11 C 6.630345 4.014685 5.259565 3.819883 1.343564 12 C 4.117894 2.996486 5.825910 2.421318 1.449175 13 C 4.045197 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875225 2.438847 3.849291 15 C 3.697775 3.804125 5.594916 2.960308 5.057073 16 C 1.734565 4.218176 7.165835 2.938726 4.277945 17 C 1.718386 6.332798 9.531499 4.986543 5.953596 18 C 2.540037 6.338247 8.789371 4.083301 5.355076 19 C 8.187406 11.551457 12.266993 7.976769 9.148365 20 C 3.984808 7.620146 9.490114 4.756593 6.054023 21 C 4.699680 8.700250 10.839742 6.072646 7.038555 22 C 6.072287 9.922793 11.637543 6.957038 7.940398 23 C 6.758192 10.190946 11.223468 6.760751 7.982676 24 C 6.291555 9.292034 9.926815 5.609858 7.129677 25 C 4.977350 7.977253 8.988701 4.476077 6.116121 26 C 5.273587 2.369995 3.620764 2.360584 3.012924 27 C 6.427569 3.618454 2.346091 2.654439 3.657279 28 C 7.590282 4.070320 1.346331 4.037275 4.668803 29 C 7.835927 3.614001 2.350056 4.948441 5.139517 30 C 6.923992 2.343794 3.605867 4.797163 4.700758 31 C 5.610631 1.356952 4.059869 3.683418 3.672592 32 H 8.042943 6.912025 6.817573 4.792460 3.126637 33 H 6.810444 3.413753 5.071532 4.312561 2.133332 34 H 4.118741 4.772469 5.744967 0.977292 3.239722 35 H 2.847546 2.278040 6.220735 3.355054 4.117346 36 H 2.453638 7.246018 10.610096 6.049411 6.881893 37 H 4.423387 8.706385 11.363857 6.572722 7.289942 38 H 6.768910 10.780678 12.683224 7.976339 8.785491 39 H 7.115219 9.734275 9.769415 5.797215 7.455071 40 H 4.919304 7.364945 7.984193 3.631941 5.624727 41 H 6.569798 4.507247 2.584567 2.261077 3.778127 42 H 8.867530 4.502978 2.590885 5.991413 6.106860 43 H 7.360226 2.554601 4.506157 5.763608 5.426963 44 H 4.183798 2.295737 6.144393 3.359279 2.073745 45 H 3.538307 3.824624 6.766955 2.722052 2.044133 46 H 4.193663 4.642434 5.468621 2.623059 5.181057 47 H 3.433586 4.388199 6.569990 3.939740 5.961105 48 H 4.592882 3.472060 4.882114 3.366866 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432608 0.000000 9 N 9.149269 11.237307 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921155 0.000000 11 C 2.200627 1.319500 5.665802 11.311904 2.087752 12 C 2.439871 3.603096 3.364715 10.017400 3.477219 13 C 3.301301 4.419156 2.967137 9.999875 4.296953 14 C 4.615490 5.900659 2.476432 10.045379 5.733948 15 C 5.743534 6.938402 3.180571 10.374789 6.788717 16 C 4.729647 6.442595 1.300667 8.885578 5.999325 17 C 6.068891 8.068101 2.302819 7.749407 7.381029 18 C 5.264251 7.382529 1.381664 6.857067 6.567427 19 C 8.224921 10.370667 6.488141 1.157405 9.082111 20 C 5.637717 7.871330 2.467401 5.383580 6.859012 21 C 6.541293 8.786175 3.729548 4.825828 7.717204 22 C 7.255386 9.500433 4.874463 3.505107 8.323695 23 C 7.174387 9.384614 5.086545 2.591374 8.151747 24 C 6.358393 8.531352 4.254270 3.505655 7.340067 25 C 5.537587 7.736020 2.876126 4.827038 6.652814 26 C 4.023006 4.375545 4.426774 11.337371 4.657865 27 C 4.395463 4.489929 5.188275 11.514701 4.783518 28 C 5.476139 5.062858 6.534209 12.830032 5.627256 29 C 6.166176 5.513886 7.205030 13.913365 6.297153 30 C 5.907460 5.417148 6.681961 13.776644 6.201927 31 C 4.903036 4.865872 5.356561 12.553368 5.429966 32 H 2.098294 2.150995 6.361563 9.625160 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250237 5.039386 1.919907 8.150980 4.393028 35 H 5.092204 6.131675 3.316637 10.936948 6.147868 36 H 6.943788 8.962646 3.345273 7.701459 8.240392 37 H 6.911973 9.107135 4.065516 5.629614 8.110944 38 H 8.082974 10.306119 5.830620 3.487292 9.118358 39 H 6.613887 8.678333 4.894426 3.488332 7.476745 40 H 5.132008 7.228471 2.532329 5.639996 6.226079 41 H 4.191013 4.563745 4.939639 10.716486 4.592864 42 H 7.111528 6.237774 8.277651 14.915632 7.120120 43 H 6.700905 6.082278 7.437735 14.683271 6.966988 44 H 3.266063 3.955203 4.073747 10.944537 4.121088 45 H 2.527293 4.182735 2.756279 9.189061 3.751290 46 H 5.641322 6.969586 3.005523 9.657289 6.671869 47 H 6.641895 7.926181 3.474329 10.554223 7.748350 48 H 6.090518 6.952419 4.187085 11.338860 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391017 1.551714 0.000000 14 C 4.799090 2.544427 1.563224 0.000000 15 C 5.897817 3.918827 2.562555 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506938 2.481673 17 C 7.239221 4.809185 4.825262 3.916772 4.665017 18 C 6.686483 4.391024 4.274987 3.672851 4.350968 19 C 10.358501 8.947697 8.922362 8.919750 9.277934 20 C 7.391768 5.362236 5.284863 4.937152 5.489368 21 C 8.368549 6.395453 6.521918 6.142963 6.775337 22 C 9.240976 7.469331 7.586042 7.340181 7.892897 23 C 9.242377 7.658020 7.620100 7.538592 7.942910 24 C 8.367777 6.821682 6.596161 6.599911 6.886170 25 C 7.400095 5.630731 5.345068 5.240327 5.575308 26 C 3.313165 2.515603 1.525463 2.537328 2.997994 27 C 3.738904 3.583960 2.536365 3.621034 3.662650 28 C 4.396475 4.719066 3.806066 4.763652 4.651896 29 C 4.696320 5.076560 4.348408 5.118539 5.091850 30 C 4.359017 4.386289 3.844260 4.417083 4.634197 31 C 3.668921 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637960 7.639066 33 H 1.080374 2.860616 3.598079 4.874935 5.922495 34 H 4.402001 2.664054 1.930563 2.481863 3.077039 35 H 4.909909 2.738133 2.163833 1.091722 2.153309 36 H 8.162118 5.770326 5.884796 4.952559 5.661535 37 H 8.609046 6.547670 6.810587 6.305274 7.047593 38 H 10.072798 8.327281 8.545049 8.269003 8.869977 39 H 8.617796 7.278217 6.938116 7.076293 7.229261 40 H 6.859961 5.149711 4.633938 4.619290 4.804850 41 H 4.034829 3.830484 2.733433 3.865113 3.816591 42 H 5.526352 6.123514 5.431216 6.168413 6.054657 43 H 4.999487 5.062630 4.689744 5.088637 5.344961 44 H 2.720256 1.089659 2.184910 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737727 4.183442 46 H 6.079795 4.222640 2.784076 2.169350 1.091280 47 H 6.848226 4.710746 3.511995 2.171218 1.091845 48 H 5.884010 4.244479 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288420 6.767348 27 C 4.877296 7.243258 6.561709 10.530331 7.377811 28 C 6.126834 8.530621 7.910373 11.865960 8.755129 29 C 6.576014 8.989333 8.553929 12.910051 9.549222 30 C 5.870150 8.219091 7.962901 12.722840 9.093085 31 C 4.531459 6.861648 6.611896 11.479223 7.764550 32 H 6.785719 7.984622 7.082774 8.880395 7.163822 33 H 5.739850 7.647299 7.230531 11.274136 8.085515 34 H 2.440576 4.189888 3.175287 7.094583 3.780697 35 H 2.120352 4.267125 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686850 4.590148 2.148078 41 H 4.899744 7.145536 6.290539 9.775027 6.920300 42 H 7.639170 10.054602 9.629455 13.928010 10.619019 43 H 6.510929 8.775448 8.659521 13.611423 9.864671 44 H 3.387556 5.160645 5.010417 9.858811 6.122905 45 H 2.569595 3.956138 3.547217 8.105845 4.479179 46 H 2.769332 4.791462 4.198190 8.597385 5.102179 47 H 2.685133 4.464753 4.392200 9.447984 5.588151 48 H 3.436934 5.698755 5.407204 10.257769 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025834 7.925226 6.718583 27 C 8.702354 9.609271 9.365980 8.151930 7.069592 28 C 10.082457 10.990684 10.724890 9.489887 8.430605 29 C 10.839062 11.846243 11.706686 10.527063 9.387252 30 C 10.316601 11.422689 11.445182 10.360500 9.133006 31 C 8.963086 10.091947 10.173921 9.140496 7.882359 32 H 7.932020 8.370547 8.093641 7.335655 6.839913 33 H 9.088245 10.046391 10.106997 9.216750 8.168253 34 H 5.105096 5.995792 5.839287 4.726789 3.539103 35 H 6.797045 8.065452 8.393846 7.543034 6.170830 36 H 2.929237 4.246299 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263757 9.056428 8.681528 7.414568 6.433128 42 H 11.915775 12.912218 12.744277 11.544224 10.425866 43 H 11.040887 12.199056 12.305120 11.267114 10.007130 44 H 7.076799 8.229008 8.539956 7.771960 6.543470 45 H 5.409915 6.503090 6.797956 6.086246 4.904927 46 H 6.455296 7.445002 7.325331 6.172300 4.940637 47 H 6.782598 7.941485 8.097276 7.135705 5.821650 48 H 7.837342 8.942422 8.944948 7.838021 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626317 5.613479 6.430398 7.190257 7.201235 33 H 3.165525 3.688707 4.093363 4.082895 3.605996 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762664 4.037389 4.989139 5.046238 4.094205 36 H 7.308992 8.318912 9.601049 10.029750 9.215687 37 H 8.331533 9.142540 10.508409 11.151098 10.504480 38 H 10.046118 10.630313 12.013476 12.839003 12.368964 39 H 8.149190 8.191940 9.477363 10.607110 10.581927 40 H 5.904990 6.139356 7.478313 8.484649 8.322844 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987988 4.920364 4.975484 4.040184 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319642 3.649066 4.727847 5.433582 5.217393 47 H 4.007874 4.724279 5.633883 5.957073 5.405067 48 H 2.671966 3.194754 3.927375 4.236563 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466834 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434594 5.023626 4.981166 0.000000 35 H 2.827905 7.126655 4.780194 3.483849 0.000000 36 H 7.860913 8.795530 8.574462 5.230535 5.211482 37 H 9.129055 8.393133 9.261682 5.632880 6.806447 38 H 11.022798 9.123237 10.880927 7.017997 8.931544 39 H 9.437732 7.382184 9.493419 5.012829 8.081814 40 H 7.130765 6.479337 7.590647 2.756811 5.632944 41 H 3.363415 5.279290 4.251885 3.182749 4.521276 42 H 3.383811 7.968622 4.847243 6.933353 6.052415 43 H 2.132497 7.987020 4.103275 6.554115 4.562707 44 H 2.800021 5.158782 2.677962 3.644745 2.561300 45 H 4.098950 4.602354 3.784046 2.559299 3.028783 46 H 4.242231 7.415055 6.258988 2.653789 3.060115 47 H 4.428843 8.596129 6.840308 3.881966 2.514160 48 H 3.069509 7.887975 5.750322 3.754776 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455976 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950951 2.470218 0.000000 41 H 8.221485 8.815215 10.099831 7.351949 5.456930 42 H 11.091018 12.233354 13.910166 11.583263 9.503006 43 H 9.723184 11.144951 13.113460 11.541372 9.239346 44 H 6.056303 7.087358 9.032847 8.286837 6.107805 45 H 4.864603 5.513138 7.318922 6.656117 4.598740 46 H 5.799017 6.885484 8.468973 6.399567 4.061873 47 H 5.351719 6.963016 8.869603 7.555396 5.164412 48 H 6.691919 8.110868 9.929646 8.105671 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974591 4.513882 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490846 6.387301 6.050757 4.763303 4.411550 47 H 4.893546 6.870184 5.983265 4.909137 4.829107 48 H 3.557939 5.131626 4.544972 4.417829 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519626570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000015 0.000021 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2852 2398. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000188 0.000000666 0.000000313 2 9 0.000000407 0.000001129 0.000000625 3 9 -0.000000180 0.000000351 -0.000000201 4 8 0.000000014 -0.000000196 -0.000000129 5 7 0.000000716 -0.000000238 0.000000223 6 7 0.000000776 -0.000000408 0.000000528 7 7 0.000001071 -0.000000463 0.000000590 8 7 -0.000000446 0.000000316 -0.000000360 9 7 -0.000000509 -0.000002046 -0.000001201 10 6 0.000001009 -0.000000909 0.000000005 11 6 0.000000621 -0.000000151 0.000000654 12 6 0.000000573 0.000000082 0.000000259 13 6 -0.000000249 0.000000318 0.000000195 14 6 -0.000000038 0.000000887 0.000000180 15 6 -0.000000827 0.000000819 -0.000000028 16 6 0.000000350 0.000000228 0.000000098 17 6 -0.000000086 0.000000312 -0.000000016 18 6 -0.000000222 -0.000000213 0.000000186 19 6 -0.000000402 -0.000001867 -0.000000859 20 6 -0.000000243 -0.000000458 -0.000000465 21 6 -0.000000106 -0.000000720 -0.000000266 22 6 -0.000000283 -0.000001022 -0.000000563 23 6 -0.000000253 -0.000001357 -0.000000752 24 6 -0.000000538 -0.000001131 -0.000000833 25 6 -0.000000343 -0.000000749 -0.000000582 26 6 0.000000037 0.000000620 0.000000183 27 6 -0.000000066 0.000000343 0.000000052 28 6 -0.000000472 0.000000665 0.000000321 29 6 0.000000052 0.000000964 0.000000219 30 6 0.000000160 0.000001117 0.000000610 31 6 0.000000132 0.000000945 0.000000436 32 1 0.000001016 -0.000001136 0.000000200 33 1 0.000000962 0.000000244 0.000000670 34 1 -0.000000159 -0.000000142 -0.000000135 35 1 0.000000000 0.000000986 0.000000402 36 1 -0.000000058 0.000000264 0.000000067 37 1 0.000000080 -0.000000547 -0.000000120 38 1 -0.000000081 -0.000001234 -0.000000487 39 1 -0.000000613 -0.000001355 -0.000000970 40 1 -0.000000484 -0.000000651 -0.000000563 41 1 -0.000000325 0.000000119 -0.000000172 42 1 -0.000000073 0.000001105 0.000000414 43 1 0.000000249 0.000001433 0.000000749 44 1 0.000000627 0.000000455 0.000000519 45 1 0.000000432 0.000000084 0.000000373 46 1 -0.000000691 0.000000539 -0.000000245 47 1 -0.000000712 0.000001041 -0.000000085 48 1 -0.000000638 0.000000960 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000060 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= -1.05D-11 DEPred=-4.96D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.41408532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818111D-03 Quartic linear search produced a step of -0.48075. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 0.00000 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0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 -0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.245274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926408 6.673667 2 9 0 -1.989179 10.819267 2.821699 3 9 0 2.367804 9.375950 -0.054690 4 8 0 1.084455 8.418365 4.470077 5 7 0 1.125841 11.197547 5.089221 6 7 0 2.143377 10.918515 5.935398 7 7 0 2.702021 12.623216 4.566712 8 7 0 -0.492369 7.381520 6.489991 9 7 0 3.769351 4.254715 11.990063 10 6 0 3.060328 11.796697 5.583414 11 6 0 1.480097 12.213176 4.284135 12 6 0 -0.101802 10.427948 5.115954 13 6 0 -0.055073 9.191350 4.179760 14 6 0 -1.351212 8.339299 4.373916 15 6 0 -1.369030 7.117983 3.443991 16 6 0 -1.478383 7.879588 5.803377 17 6 0 -2.193873 7.228629 8.034168 18 6 0 -0.874556 7.012705 7.765493 19 6 0 2.985411 4.722503 11.278587 20 6 0 0.121002 6.429782 8.682259 21 6 0 -0.114493 6.371291 10.060172 22 6 0 0.818199 5.809986 10.914141 23 6 0 2.013891 5.301831 10.397228 24 6 0 2.264425 5.361876 9.023751 25 6 0 1.322479 5.922358 8.177967 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179050 9.294853 1.966307 28 6 0 1.283538 9.734256 0.658466 29 6 0 0.320778 10.524760 0.057939 30 6 0 -0.791018 10.885650 0.808400 31 6 0 -0.892830 10.445735 2.114726 32 1 0 4.018924 11.848081 6.080552 33 1 0 0.824948 12.618506 3.526709 34 1 0 0.912618 7.973312 5.323014 35 1 0 -2.207693 8.974847 4.140727 36 1 0 -2.744142 7.002823 8.934773 37 1 0 -1.027595 6.782029 10.475288 38 1 0 0.628849 5.770751 11.980387 39 1 0 3.191706 4.967710 8.624588 40 1 0 1.511248 5.963543 7.112520 41 1 0 1.954035 8.677378 2.399037 42 1 0 0.441161 10.847258 -0.969010 43 1 0 -1.579460 11.502626 0.394533 44 1 0 -0.929750 11.081033 4.841473 45 1 0 -0.239936 10.104682 6.146948 46 1 0 -0.486936 6.499188 3.616888 47 1 0 -2.260043 6.514192 3.627457 48 1 0 -1.377319 7.427947 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917747 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647806 4.234231 4.799737 0.000000 5 N 5.482068 3.871448 5.596474 2.847614 0.000000 6 N 5.977221 5.175230 6.189591 3.085325 1.352499 7 N 7.665698 5.320401 5.658074 4.506288 2.188582 8 N 2.551362 5.245466 7.415605 2.764321 4.375251 9 N 9.342021 12.661474 13.163110 9.005267 10.139659 10 C 7.254672 5.837805 6.174773 4.068995 2.084573 11 C 6.630360 4.014671 5.259590 3.819908 1.343564 12 C 4.117912 2.996486 5.825910 2.421320 1.449174 13 C 4.045204 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849291 15 C 3.697760 3.804121 5.594919 2.960310 5.057075 16 C 1.734566 4.218179 7.165836 2.938725 4.277950 17 C 1.718386 6.332804 9.531501 4.986547 5.953614 18 C 2.540037 6.338249 8.789374 4.083303 5.355084 19 C 8.187407 11.551452 12.266996 7.976769 9.148358 20 C 3.984808 7.620145 9.490117 4.756593 6.054024 21 C 4.699680 8.700255 10.839751 6.072655 7.038574 22 C 6.072286 9.922796 11.637552 6.957046 7.940412 23 C 6.758193 10.190942 11.223471 6.760750 7.982671 24 C 6.291556 9.292024 9.926811 5.609848 7.129653 25 C 4.977351 7.977243 8.988696 4.476064 6.116097 26 C 5.273594 2.369995 3.620765 2.360584 3.012920 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070320 1.346332 4.037275 4.668799 29 C 7.835932 3.614001 2.350057 4.948441 5.139511 30 C 6.923998 2.343793 3.605867 4.797163 4.700751 31 C 5.610639 1.356952 4.059869 3.683418 3.672585 32 H 8.042979 6.912010 6.817538 4.792462 3.126637 33 H 6.810450 3.413739 5.071587 4.312595 2.133332 34 H 4.118746 4.772469 5.744968 0.977292 3.239724 35 H 2.847547 2.278040 6.220738 3.355054 4.117340 36 H 2.453638 7.246026 10.610098 6.049415 6.881915 37 H 4.423386 8.706397 11.363872 6.572739 7.289979 38 H 6.768909 10.780684 12.683237 7.976351 8.785515 39 H 7.115220 9.734260 9.769405 5.797196 7.455031 40 H 4.919307 7.364930 7.984179 3.631915 5.624684 41 H 6.569800 4.507247 2.584567 2.261076 3.778128 42 H 8.867534 4.502978 2.590885 5.991412 6.106854 43 H 7.360233 2.554600 4.506157 5.763608 5.426954 44 H 4.183813 2.295736 6.144395 3.359279 2.073743 45 H 3.538332 3.824626 6.766954 2.722053 2.044135 46 H 4.193650 4.642429 5.468619 2.623060 5.181061 47 H 3.433562 4.388198 6.569995 3.939740 5.961106 48 H 4.592868 3.472054 4.882121 3.366871 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432613 0.000000 9 N 9.149262 11.237311 7.628235 0.000000 10 C 1.317533 1.358382 5.739104 9.921157 0.000000 11 C 2.200627 1.319500 5.665803 11.311902 2.087752 12 C 2.439872 3.603095 3.364705 10.017386 3.477220 13 C 3.301295 4.419163 2.967133 9.999871 4.296952 14 C 4.615489 5.900662 2.476434 10.045382 5.733949 15 C 5.743532 6.938411 3.180582 10.374806 6.788719 16 C 4.729657 6.442603 1.300667 8.885578 5.999335 17 C 6.068924 8.068122 2.302819 7.749408 7.381061 18 C 5.264268 7.382543 1.381664 6.857068 6.567446 19 C 8.224917 10.370673 6.488142 1.157405 9.082116 20 C 5.637727 7.871341 2.467401 5.383580 6.859027 21 C 6.541329 8.786206 3.729550 4.825828 7.717245 22 C 7.255414 9.500460 4.874465 3.505107 8.323730 23 C 7.174387 9.384621 5.086545 2.591374 8.151755 24 C 6.358365 8.531339 4.254270 3.505655 7.340047 25 C 5.537560 7.736007 2.876125 4.827038 6.652795 26 C 4.022990 4.375547 4.426773 11.337369 4.657852 27 C 4.395439 4.489938 5.188275 11.514701 4.783502 28 C 5.476113 5.062862 6.534210 12.830033 5.627234 29 C 6.166153 5.513880 7.205030 13.913365 6.297129 30 C 5.907441 5.417136 6.681960 13.776642 6.201905 31 C 4.903021 4.865862 5.356559 12.553364 5.429950 32 H 2.098294 2.150995 6.361570 9.625166 1.081061 33 H 3.229553 2.145934 6.159739 12.257687 3.146797 34 H 3.250231 5.039401 1.919907 8.150978 4.393032 35 H 5.092200 6.131668 3.316635 10.936946 6.147864 36 H 6.943828 8.962671 3.345273 7.701460 8.240431 37 H 6.912031 9.107182 4.065519 5.629614 8.111006 38 H 8.083017 10.306158 5.830622 3.487293 9.118408 39 H 6.613835 8.678302 4.894425 3.488332 7.476701 40 H 5.131954 7.228439 2.532327 5.639996 6.226034 41 H 4.190990 4.563763 4.939640 10.716488 4.592852 42 H 7.111503 6.237767 8.277651 14.915631 7.120094 43 H 6.700888 6.082260 7.437734 14.683267 6.966965 44 H 3.266067 3.955197 4.073734 10.944519 4.121088 45 H 2.527303 4.182735 2.756267 9.189042 3.751297 46 H 5.641320 6.969601 3.005538 9.657313 6.671874 47 H 6.641894 7.926188 3.474339 10.554241 7.748352 48 H 6.090513 6.952428 4.187095 11.338879 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976855 2.526394 1.506939 2.481673 17 C 7.239234 4.809197 4.825267 3.916772 4.665011 18 C 6.686489 4.391024 4.274988 3.672852 4.350972 19 C 10.358500 8.947683 8.922359 8.919753 9.277951 20 C 7.391771 5.362229 5.284861 4.937154 5.489377 21 C 8.368568 6.395461 6.521925 6.142966 6.775342 22 C 9.240991 7.469333 7.586047 7.340184 7.892905 23 C 9.242377 7.658008 7.620097 7.538595 7.942925 24 C 8.367762 6.821656 6.596149 6.599912 6.886191 25 C 7.400079 5.630706 5.345056 5.240328 5.575327 26 C 3.313177 2.515603 1.525463 2.537328 2.997994 27 C 3.738926 3.583959 2.536365 3.621035 3.662653 28 C 4.396494 4.719066 3.806066 4.763653 4.651898 29 C 4.696329 5.076560 4.348408 5.118540 5.091850 30 C 4.359016 4.386289 3.844260 4.417084 4.634194 31 C 3.668919 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221942 6.637961 7.639066 33 H 1.080374 2.860614 3.598098 4.874941 5.922511 34 H 4.402016 2.664049 1.930562 2.481866 3.077049 35 H 4.909902 2.738128 2.163833 1.091723 2.153309 36 H 8.162133 5.770340 5.884802 4.952558 5.661526 37 H 8.609079 6.547692 6.810602 6.305279 7.047593 38 H 10.072823 8.327291 8.545059 8.269007 8.869983 39 H 8.617768 7.278181 6.938098 7.076293 7.229285 40 H 6.859930 5.149672 4.633916 4.619290 4.804876 41 H 4.034858 3.830484 2.733433 3.865115 3.816596 42 H 5.526360 6.123514 5.431217 6.168413 6.054657 43 H 4.999478 5.062630 4.689744 5.088637 5.344958 44 H 2.720245 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737727 4.183443 46 H 6.079811 4.222640 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884022 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254450 5.761903 10.288419 6.767348 27 C 4.877297 7.243261 6.561711 10.530331 7.377812 28 C 6.126835 8.530623 7.910375 11.865961 8.755130 29 C 6.576015 8.989337 8.553931 12.910051 9.549223 30 C 5.870151 8.219095 7.962903 12.722838 9.093085 31 C 4.531460 6.861653 6.611898 11.479220 7.764549 32 H 6.785731 7.984661 7.082799 8.880405 7.163843 33 H 5.739852 7.647303 7.230533 11.274134 8.085514 34 H 2.440577 4.189892 3.175289 7.094582 3.780697 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820228 2.742029 2.723898 4.581611 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022163 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290542 9.775029 6.920302 42 H 7.639171 10.054605 9.629457 13.928011 10.619020 43 H 6.510930 8.775453 8.659522 13.611420 9.864670 44 H 3.387552 5.160651 5.010412 9.858794 6.122896 45 H 2.569598 3.956153 3.547217 8.105827 4.479170 46 H 2.769333 4.791459 4.198198 8.597408 5.102194 47 H 2.685130 4.464740 4.392201 9.448002 5.588159 48 H 3.436934 5.698749 5.407209 10.257787 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070832 9.025833 7.925217 6.718573 27 C 8.702362 9.609278 9.365981 8.151923 7.069584 28 C 10.082465 10.990692 10.724891 9.489881 8.430598 29 C 10.839070 11.846250 11.706687 10.527056 9.387245 30 C 10.316608 11.422694 11.445181 10.360492 9.132998 31 C 8.963092 10.091952 10.173918 9.140487 7.882349 32 H 7.932070 8.370592 8.093654 7.335635 6.839895 33 H 9.088255 10.046399 10.106995 9.216737 8.168240 34 H 5.105105 5.995798 5.839286 4.726779 3.539090 35 H 6.797045 8.065451 8.393844 7.543031 6.170828 36 H 2.929234 4.246297 5.260326 5.271278 4.275228 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263766 9.056437 8.681530 7.414562 6.433120 42 H 11.915783 12.912224 12.744277 11.544218 10.425860 43 H 11.040892 12.199060 12.305118 11.267105 10.007122 44 H 7.076802 8.229007 8.539942 7.771934 6.543444 45 H 5.409923 6.503091 6.797940 6.086216 4.904897 46 H 6.455306 7.445016 7.325353 6.172327 4.940663 47 H 6.782598 7.941489 8.097291 7.135729 5.821673 48 H 7.837348 8.942432 8.944964 7.838042 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626299 5.613454 6.430366 7.190224 7.201208 33 H 3.165554 3.688755 4.093412 4.082931 3.606013 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308997 8.318916 9.601052 10.029754 9.215692 37 H 8.331548 9.142555 10.508424 11.151112 10.504493 38 H 10.046128 10.630325 12.013488 12.839014 12.368973 39 H 8.149174 8.191926 9.477350 10.607097 10.581914 40 H 5.904972 6.139339 7.478298 8.484635 8.322830 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987989 4.920366 4.975486 4.040185 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319639 3.649064 4.727844 5.433577 5.217387 47 H 4.007876 4.724283 5.633887 5.957076 5.405068 48 H 2.671969 3.194762 3.927380 4.236565 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466813 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023628 4.981187 0.000000 35 H 2.827907 7.126651 4.780186 3.483851 0.000000 36 H 7.860919 8.795577 8.574466 5.230540 5.211481 37 H 9.129069 8.393208 9.261702 5.632895 6.806449 38 H 11.022806 9.123301 10.880941 7.018007 8.931544 39 H 9.437717 7.382136 9.493398 5.012812 8.081811 40 H 7.130749 6.479289 7.590625 2.756785 5.632941 41 H 3.363415 5.279268 4.251937 3.182750 4.521278 42 H 3.383811 7.968586 4.847278 6.933354 6.052418 43 H 2.132497 7.986993 4.103278 6.554115 4.562709 44 H 2.800021 5.158784 2.677945 3.644740 2.561289 45 H 4.098951 4.602362 3.784038 2.559293 3.028781 46 H 4.242225 7.415057 6.259012 2.653800 3.060115 47 H 4.428844 8.596131 6.840319 3.881974 2.514162 48 H 3.069507 7.887971 5.750343 3.754787 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815231 10.099845 7.351935 5.456912 42 H 11.091022 12.233367 13.910177 11.583251 9.502994 43 H 9.723189 11.144963 13.113467 11.541359 9.239332 44 H 6.056313 7.087374 9.032852 8.286801 6.107768 45 H 4.864622 5.513162 7.318931 6.656076 4.598696 46 H 5.799011 6.885488 8.468984 6.399600 4.061907 47 H 5.351702 6.963006 8.869602 7.555428 5.164447 48 H 6.691910 8.110869 9.929653 8.105697 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974593 4.513883 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490847 6.387296 6.050750 4.763297 4.411552 47 H 4.893551 6.870187 5.983265 4.909129 4.829108 48 H 3.557949 5.131628 4.544967 4.417823 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515440136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000009 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000074 0.000000792 0.000000285 2 9 0.000000350 0.000001111 0.000000646 3 9 -0.000000308 0.000000401 -0.000000110 4 8 -0.000000133 -0.000000016 -0.000000099 5 7 0.000000815 -0.000000198 0.000000524 6 7 0.000000422 -0.000000332 0.000000079 7 7 0.000001380 -0.000000295 0.000000356 8 7 -0.000000311 -0.000000012 -0.000000114 9 7 -0.000000357 -0.000002188 -0.000001027 10 6 0.000000962 -0.000000949 0.000000482 11 6 0.000000500 -0.000000556 0.000000538 12 6 0.000000628 0.000000310 0.000000388 13 6 0.000000040 0.000000450 0.000000151 14 6 -0.000000152 0.000000661 0.000000145 15 6 -0.000000633 0.000000817 -0.000000075 16 6 -0.000000019 0.000000384 0.000000118 17 6 -0.000000029 0.000000248 0.000000038 18 6 -0.000000165 -0.000000052 -0.000000139 19 6 -0.000000753 -0.000001565 -0.000001257 20 6 -0.000000257 -0.000000489 -0.000000405 21 6 -0.000000058 -0.000000662 -0.000000270 22 6 0.000000015 -0.000001140 -0.000000571 23 6 -0.000000278 -0.000001392 -0.000000642 24 6 -0.000000548 -0.000001202 -0.000000636 25 6 -0.000000368 -0.000000827 -0.000000565 26 6 0.000000020 0.000000543 0.000000182 27 6 -0.000000220 0.000000412 0.000000091 28 6 -0.000000238 0.000000588 0.000000186 29 6 -0.000000015 0.000000965 0.000000307 30 6 0.000000123 0.000001137 0.000000550 31 6 0.000000235 0.000000866 0.000000515 32 1 0.000001020 -0.000001084 0.000000195 33 1 0.000000972 0.000000217 0.000000595 34 1 -0.000000178 -0.000000157 -0.000000178 35 1 -0.000000033 0.000000930 0.000000356 36 1 -0.000000054 0.000000261 0.000000083 37 1 0.000000067 -0.000000457 -0.000000145 38 1 -0.000000056 -0.000001176 -0.000000544 39 1 -0.000000683 -0.000001388 -0.000000966 40 1 -0.000000545 -0.000000660 -0.000000580 41 1 -0.000000298 0.000000112 -0.000000164 42 1 -0.000000060 0.000001108 0.000000391 43 1 0.000000255 0.000001422 0.000000728 44 1 0.000000662 0.000000429 0.000000618 45 1 0.000000497 0.000000031 0.000000273 46 1 -0.000000757 0.000000554 -0.000000256 47 1 -0.000000747 0.000001047 -0.000000079 48 1 -0.000000636 0.000001002 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002188 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000096 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 3.87D-11 DEPred=-1.25D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.08102549D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24208 0.75792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 -0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85718 -0.00000 -0.00000 0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 -0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 0.00000 -0.00000 2.15747 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 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 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.542486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926425 6.673673 2 9 0 -1.989188 10.819258 2.821690 3 9 0 2.367809 9.375957 -0.054687 4 8 0 1.084456 8.418378 4.470082 5 7 0 1.125832 11.197553 5.089226 6 7 0 2.143352 10.918532 5.935426 7 7 0 2.702027 12.623205 4.566718 8 7 0 -0.492368 7.381519 6.489989 9 7 0 3.769351 4.254698 11.990052 10 6 0 3.060312 11.796703 5.583442 11 6 0 1.480106 12.213165 4.284128 12 6 0 -0.101813 10.427956 5.115950 13 6 0 -0.055076 9.191356 4.179759 14 6 0 -1.351211 8.339298 4.373915 15 6 0 -1.369019 7.117978 3.443995 16 6 0 -1.478382 7.879591 5.803377 17 6 0 -2.193868 7.228645 8.034173 18 6 0 -0.874553 7.012711 7.765493 19 6 0 2.985412 4.722490 11.278578 20 6 0 0.121004 6.429783 8.682257 21 6 0 -0.114481 6.371307 10.060172 22 6 0 0.818211 5.809997 10.914139 23 6 0 2.013892 5.301823 10.397221 24 6 0 2.264417 5.361854 9.023742 25 6 0 1.322472 5.922340 8.177960 26 6 0 0.069883 9.649343 2.730046 27 6 0 1.179051 9.294858 1.966309 28 6 0 1.283539 9.734259 0.658466 29 6 0 0.320777 10.524757 0.057936 30 6 0 -0.791022 10.885644 0.808394 31 6 0 -0.892835 10.445730 2.114720 32 1 0 4.018900 11.848093 6.080596 33 1 0 0.824972 12.618484 3.526682 34 1 0 0.912617 7.973321 5.323016 35 1 0 -2.207695 8.974840 4.140721 36 1 0 -2.744135 7.002845 8.934781 37 1 0 -1.027574 6.782060 10.475291 38 1 0 0.628868 5.770773 11.980386 39 1 0 3.191690 4.967672 8.624575 40 1 0 1.511232 5.963515 7.112512 41 1 0 1.954038 8.677388 2.399041 42 1 0 0.441160 10.847253 -0.969014 43 1 0 -1.579467 11.502614 0.394524 44 1 0 -0.929758 11.081040 4.841462 45 1 0 -0.239954 10.104691 6.146943 46 1 0 -0.486922 6.499188 3.616897 47 1 0 -2.260029 6.514183 3.627459 48 1 0 -1.377306 7.427938 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482051 3.871457 5.596477 2.847607 0.000000 6 N 5.977192 5.175239 6.189618 3.085330 1.352499 7 N 7.665681 5.320418 5.658066 4.506268 2.188582 8 N 2.551362 5.245468 7.415603 2.764322 4.375251 9 N 9.342020 12.661480 13.163105 9.005267 10.139666 10 C 7.254646 5.837819 6.174794 4.068988 2.084573 11 C 6.630349 4.014686 5.259570 3.819886 1.343563 12 C 4.117899 2.996487 5.825909 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407236 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697770 3.804123 5.594919 2.960310 5.057074 16 C 1.734565 4.218178 7.165836 2.938725 4.277945 17 C 1.718386 6.332802 9.531500 4.986543 5.953599 18 C 2.540037 6.338249 8.789372 4.083302 5.355077 19 C 8.187407 11.551458 12.266991 7.976769 9.148363 20 C 3.984808 7.620148 9.490114 4.756592 6.054021 21 C 4.699680 8.700254 10.839744 6.072648 7.038560 22 C 6.072287 9.922798 11.637545 6.957040 7.940402 23 C 6.758193 10.190948 11.223466 6.760750 7.982674 24 C 6.291555 9.292032 9.926811 5.609854 7.129668 25 C 4.977351 7.977251 8.988697 4.476072 6.116111 26 C 5.273590 2.369995 3.620765 2.360585 3.012925 27 C 6.427571 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037275 4.668804 29 C 7.835930 3.614001 2.350057 4.948441 5.139519 30 C 6.923996 2.343793 3.605867 4.797163 4.700760 31 C 5.610635 1.356952 4.059869 3.683418 3.672593 32 H 8.042948 6.912025 6.817569 4.792459 3.126637 33 H 6.810448 3.413755 5.071541 4.312566 2.133332 34 H 4.118742 4.772469 5.744968 0.977292 3.239721 35 H 2.847546 2.278040 6.220738 3.355054 4.117343 36 H 2.453638 7.246022 10.610097 6.049411 6.881897 37 H 4.423388 8.706393 11.363862 6.572728 7.289954 38 H 6.768910 10.780684 12.683227 7.976343 8.785500 39 H 7.115219 9.734271 9.769408 5.797208 7.455057 40 H 4.919305 7.364940 7.984185 3.631931 5.624711 41 H 6.569799 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106861 43 H 7.360230 2.554600 4.506157 5.763608 5.426964 44 H 4.183806 2.295735 6.144390 3.359279 2.073744 45 H 3.538311 3.824622 6.766956 2.722054 2.044134 46 H 4.193659 4.642431 5.468621 2.623060 5.181057 47 H 3.433578 4.388199 6.569994 3.939740 5.961105 48 H 4.592877 3.472057 4.882120 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432605 0.000000 9 N 9.149265 11.237303 7.628234 0.000000 10 C 1.317533 1.358382 5.739096 9.921150 0.000000 11 C 2.200627 1.319500 5.665800 11.311901 2.087752 12 C 2.439871 3.603095 3.364713 10.017400 3.477219 13 C 3.301301 4.419156 2.967136 9.999875 4.296953 14 C 4.615489 5.900659 2.476433 10.045379 5.733947 15 C 5.743534 6.938404 3.180574 10.374792 6.788717 16 C 4.729646 6.442594 1.300667 8.885578 5.999324 17 C 6.068894 8.068104 2.302819 7.749407 7.381033 18 C 5.264250 7.382529 1.381664 6.857068 6.567427 19 C 8.224918 10.370664 6.488141 1.157405 9.082107 20 C 5.637715 7.871329 2.467401 5.383580 6.859010 21 C 6.541299 8.786182 3.729549 4.825828 7.717211 22 C 7.255391 9.500438 4.874464 3.505107 8.323701 23 C 7.174384 9.384611 5.086545 2.591374 8.151744 24 C 6.358382 8.531341 4.254270 3.505655 7.340054 25 C 5.537575 7.736009 2.876125 4.827037 6.652801 26 C 4.023006 4.375546 4.426774 11.337371 4.657864 27 C 4.395462 4.489931 5.188275 11.514699 4.783516 28 C 5.476138 5.062860 6.534209 12.830030 5.627254 29 C 6.166176 5.513888 7.205030 13.913364 6.297152 30 C 5.907461 5.417150 6.681961 13.776644 6.201926 31 C 4.903036 4.865873 5.356561 12.553368 5.429966 32 H 2.098294 2.150995 6.361559 9.625155 1.081061 33 H 3.229553 2.145934 6.159738 12.257688 3.146797 34 H 3.250234 5.039385 1.919906 8.150979 4.393025 35 H 5.092201 6.131673 3.316636 10.936947 6.147866 36 H 6.943793 8.962650 3.345273 7.701460 8.240398 37 H 6.911986 9.107148 4.065517 5.629614 8.110959 38 H 8.082984 10.306129 5.830621 3.487293 9.118369 39 H 6.613869 8.678316 4.894425 3.488332 7.476725 40 H 5.131988 7.228453 2.532328 5.639996 6.226057 41 H 4.191012 4.563746 4.939639 10.716484 4.592861 42 H 7.111528 6.237776 8.277651 14.915630 7.120119 43 H 6.700906 6.082280 7.437735 14.683270 6.966988 44 H 3.266064 3.955202 4.073746 10.944538 4.121089 45 H 2.527296 4.182735 2.756277 9.189062 3.751292 46 H 5.641322 6.969587 3.005527 9.657293 6.671869 47 H 6.641894 7.926182 3.474331 10.554224 7.748349 48 H 6.090521 6.952423 4.187088 11.338864 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391019 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897819 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976854 2.526393 1.506938 2.481673 17 C 7.239224 4.809190 4.825263 3.916772 4.665014 18 C 6.686483 4.391025 4.274988 3.672851 4.350969 19 C 10.358499 8.947697 8.922362 8.919751 9.277937 20 C 7.391766 5.362236 5.284863 4.937152 5.489369 21 C 8.368555 6.395459 6.521921 6.142964 6.775337 22 C 9.240980 7.469336 7.586045 7.340182 7.892898 23 C 9.242375 7.658020 7.620100 7.538593 7.942913 24 C 8.367769 6.821676 6.596158 6.599911 6.886175 25 C 7.400086 5.630725 5.345064 5.240327 5.575312 26 C 3.313169 2.515603 1.525463 2.537328 2.997994 27 C 3.738908 3.583959 2.536365 3.621035 3.662653 28 C 4.396480 4.719065 3.806066 4.763653 4.651898 29 C 4.696325 5.076560 4.348408 5.118541 5.091851 30 C 4.359021 4.386288 3.844260 4.417084 4.634196 31 C 3.668924 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860615 3.598083 4.874937 5.922499 34 H 4.402001 2.664053 1.930563 2.481864 3.077043 35 H 4.909908 2.738130 2.163833 1.091722 2.153310 36 H 8.162122 5.770331 5.884798 4.952559 5.661531 37 H 8.609058 6.547681 6.810593 6.305277 7.047592 38 H 10.072806 8.327288 8.545054 8.269004 8.869977 39 H 8.617782 7.278208 6.938110 7.076292 7.229266 40 H 6.859946 5.149700 4.633931 4.619290 4.804857 41 H 4.034833 3.830484 2.733433 3.865114 3.816595 42 H 5.526357 6.123513 5.431217 6.168414 6.054658 43 H 4.999489 5.062630 4.689744 5.088637 5.344960 44 H 2.720253 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737725 4.183441 46 H 6.079797 4.222639 2.784075 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288420 6.767348 27 C 4.877297 7.243259 6.561709 10.530330 7.377810 28 C 6.126835 8.530622 7.910374 11.865958 8.755128 29 C 6.576015 8.989335 8.553930 12.910050 9.549222 30 C 5.870151 8.219093 7.962902 12.722840 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764551 32 H 6.785718 7.984626 7.082774 8.880391 7.163820 33 H 5.739851 7.647302 7.230532 11.274135 8.085514 34 H 2.440575 4.189888 3.175287 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673274 3.401501 40 H 3.784571 4.022161 2.686851 4.590148 2.148079 41 H 4.899744 7.145536 6.290539 9.775025 6.920300 42 H 7.639171 10.054604 9.629456 13.928009 10.619020 43 H 6.510930 8.775451 8.659522 13.611423 9.864672 44 H 3.387557 5.160651 5.010420 9.858812 6.122908 45 H 2.569594 3.956142 3.547219 8.105847 4.479180 46 H 2.769332 4.791461 4.198192 8.597389 5.102182 47 H 2.685131 4.464747 4.392198 9.447986 5.588151 48 H 3.436934 5.698753 5.407205 10.257773 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070830 9.025834 7.925222 6.718579 27 C 8.702356 9.609273 9.365980 8.151926 7.069587 28 C 10.082459 10.990686 10.724889 9.489883 8.430601 29 C 10.839065 11.846246 11.706686 10.527059 9.387249 30 C 10.316605 11.422692 11.445182 10.360497 9.133003 31 C 8.963090 10.091951 10.173921 9.140493 7.882355 32 H 7.932027 8.370553 8.093637 7.335641 6.839899 33 H 9.088250 10.046395 10.106996 9.216743 8.168246 34 H 5.105099 5.995793 5.839287 4.726785 3.539098 35 H 6.797046 8.065452 8.393845 7.543033 6.170829 36 H 2.929237 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263759 9.056430 8.681526 7.414564 6.433123 42 H 11.915779 12.912220 12.744276 11.544221 10.425863 43 H 11.040891 12.199059 12.305121 11.267111 10.007127 44 H 7.076807 8.229015 8.539958 7.771957 6.543466 45 H 5.409923 6.503096 6.797958 6.086243 4.904923 46 H 6.455297 7.445004 7.325336 6.172306 4.940643 47 H 6.782595 7.941482 8.097277 7.135709 5.821654 48 H 7.837343 8.942424 8.944952 7.838025 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626315 5.613476 6.430395 7.190255 7.201234 33 H 3.165531 3.688716 4.093372 4.082904 3.606003 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762666 4.037391 4.989141 5.046241 4.094208 36 H 7.308994 8.318913 9.601050 10.029752 9.215690 37 H 8.331540 9.142545 10.508415 11.151104 10.504487 38 H 10.046122 10.630317 12.013480 12.839008 12.368969 39 H 8.149184 8.191933 9.477356 10.607103 10.581922 40 H 5.904983 6.139348 7.478306 8.484642 8.322838 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649066 4.727846 5.433580 5.217390 47 H 4.007875 4.724282 5.633887 5.957076 5.405069 48 H 2.671968 3.194760 3.927379 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466833 0.000000 33 H 3.108915 4.161388 0.000000 34 H 4.434594 5.023623 4.981168 0.000000 35 H 2.827907 7.126653 4.780194 3.483850 0.000000 36 H 7.860916 8.795535 8.574466 5.230536 5.211482 37 H 9.129063 8.393149 9.261692 5.632885 6.806449 38 H 11.022803 9.123249 10.880934 7.018000 8.931544 39 H 9.437726 7.382161 9.493408 5.012823 8.081813 40 H 7.130759 6.479314 7.590635 2.756802 5.632942 41 H 3.363415 5.279286 4.251893 3.182749 4.521277 42 H 3.383811 7.968619 4.847251 6.933354 6.052417 43 H 2.132497 7.987020 4.103280 6.554115 4.562708 44 H 2.800018 5.158783 2.677958 3.644744 2.561296 45 H 4.098949 4.602357 3.784044 2.559300 3.028778 46 H 4.242228 7.415054 6.258992 2.653793 3.060115 47 H 4.428844 8.596128 6.840312 3.881968 2.514162 48 H 3.069509 7.887976 5.750329 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744367 4.292300 4.950951 2.470218 0.000000 41 H 8.221485 8.815220 10.099835 7.351941 5.456921 42 H 11.091020 12.233360 13.910171 11.583257 9.503000 43 H 9.723187 11.144958 13.113465 11.541367 9.239340 44 H 6.056311 7.087371 9.032856 8.286830 6.107796 45 H 4.864608 5.513150 7.318932 6.656110 4.598730 46 H 5.799014 6.885484 8.468974 6.399575 4.061882 47 H 5.351712 6.963010 8.869599 7.555402 5.164420 48 H 6.691915 8.110868 9.929647 8.105677 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974588 4.513879 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490847 6.387299 6.050754 4.763301 4.411551 47 H 4.893550 6.870188 5.983267 4.909135 4.829105 48 H 3.557946 5.131629 4.544971 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518155898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000008 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1283 220. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000128 0.000000713 0.000000305 2 9 0.000000379 0.000001117 0.000000664 3 9 -0.000000306 0.000000383 -0.000000102 4 8 -0.000000077 -0.000000073 -0.000000147 5 7 0.000000682 0.000000028 0.000000398 6 7 0.000000846 -0.000000797 0.000000255 7 7 0.000000909 -0.000000451 0.000000544 8 7 -0.000000255 0.000000121 -0.000000181 9 7 -0.000000441 -0.000002121 -0.000001104 10 6 0.000000915 -0.000000715 0.000000181 11 6 0.000000979 -0.000000171 0.000000417 12 6 0.000000443 0.000000203 0.000000407 13 6 -0.000000023 0.000000228 0.000000197 14 6 -0.000000159 0.000000753 0.000000132 15 6 -0.000000654 0.000000824 -0.000000058 16 6 0.000000067 0.000000338 0.000000123 17 6 -0.000000073 0.000000246 -0.000000007 18 6 -0.000000207 -0.000000078 -0.000000042 19 6 -0.000000506 -0.000001727 -0.000001023 20 6 -0.000000229 -0.000000499 -0.000000381 21 6 -0.000000113 -0.000000709 -0.000000296 22 6 -0.000000182 -0.000001089 -0.000000530 23 6 -0.000000294 -0.000001366 -0.000000736 24 6 -0.000000480 -0.000001169 -0.000000747 25 6 -0.000000400 -0.000000734 -0.000000576 26 6 0.000000015 0.000000599 0.000000239 27 6 -0.000000104 0.000000368 0.000000007 28 6 -0.000000291 0.000000632 0.000000143 29 6 -0.000000015 0.000000947 0.000000356 30 6 0.000000173 0.000001126 0.000000543 31 6 0.000000119 0.000000962 0.000000432 32 1 0.000000986 -0.000001146 0.000000198 33 1 0.000000947 0.000000184 0.000000711 34 1 -0.000000188 -0.000000137 -0.000000154 35 1 -0.000000007 0.000000949 0.000000373 36 1 -0.000000054 0.000000255 0.000000067 37 1 0.000000075 -0.000000519 -0.000000154 38 1 -0.000000065 -0.000001227 -0.000000517 39 1 -0.000000646 -0.000001348 -0.000000954 40 1 -0.000000520 -0.000000630 -0.000000573 41 1 -0.000000292 0.000000083 -0.000000151 42 1 -0.000000060 0.000001104 0.000000407 43 1 0.000000277 0.000001423 0.000000745 44 1 0.000000629 0.000000453 0.000000573 45 1 0.000000468 0.000000051 0.000000368 46 1 -0.000000746 0.000000550 -0.000000259 47 1 -0.000000750 0.000001051 -0.000000073 48 1 -0.000000644 0.000001013 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000032 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=-4.54D-11 R= 6.81D-01 Trust test= 6.81D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.78801187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79957 0.20043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 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2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.806551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926425 6.673673 2 9 0 -1.989186 10.819259 2.821692 3 9 0 2.367809 9.375958 -0.054687 4 8 0 1.084457 8.418375 4.470081 5 7 0 1.125833 11.197552 5.089224 6 7 0 2.143359 10.918529 5.935417 7 7 0 2.702021 12.623212 4.566715 8 7 0 -0.492368 7.381517 6.489989 9 7 0 3.769349 4.254698 11.990055 10 6 0 3.060314 11.796706 5.583433 11 6 0 1.480101 12.213169 4.284128 12 6 0 -0.101811 10.427953 5.115951 13 6 0 -0.055074 9.191354 4.179760 14 6 0 -1.351211 8.339297 4.373916 15 6 0 -1.369019 7.117978 3.443994 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193868 7.228645 8.034173 18 6 0 -0.874553 7.012710 7.765494 19 6 0 2.985410 4.722490 11.278580 20 6 0 0.121004 6.429783 8.682258 21 6 0 -0.114482 6.371305 10.060173 22 6 0 0.818209 5.809996 10.914140 23 6 0 2.013891 5.301822 10.397223 24 6 0 2.264416 5.361854 9.023744 25 6 0 1.322472 5.922340 8.177962 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179052 9.294858 1.966309 28 6 0 1.283540 9.734260 0.658467 29 6 0 0.320778 10.524759 0.057937 30 6 0 -0.791021 10.885645 0.808396 31 6 0 -0.892833 10.445731 2.114722 32 1 0 4.018904 11.848096 6.080582 33 1 0 0.824961 12.618489 3.526687 34 1 0 0.912618 7.973317 5.323014 35 1 0 -2.207694 8.974840 4.140722 36 1 0 -2.744135 7.002845 8.934781 37 1 0 -1.027577 6.782058 10.475291 38 1 0 0.628865 5.770771 11.980387 39 1 0 3.191690 4.967672 8.624578 40 1 0 1.511233 5.963515 7.112514 41 1 0 1.954039 8.677387 2.399041 42 1 0 0.441161 10.847256 -0.969012 43 1 0 -1.579466 11.502617 0.394526 44 1 0 -0.929757 11.081037 4.841465 45 1 0 -0.239949 10.104689 6.146945 46 1 0 -0.486923 6.499187 3.616896 47 1 0 -2.260030 6.514184 3.627458 48 1 0 -1.377306 7.427939 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917740 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482052 3.871453 5.596475 2.847609 0.000000 6 N 5.977197 5.175235 6.189608 3.085329 1.352499 7 N 7.665682 5.320411 5.658067 4.506275 2.188582 8 N 2.551362 5.245468 7.415605 2.764323 4.375253 9 N 9.342020 12.661480 13.163108 9.005268 10.139668 10 C 7.254650 5.837813 6.174786 4.068991 2.084573 11 C 6.630348 4.014680 5.259573 3.819892 1.343563 12 C 4.117899 2.996486 5.825909 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407236 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697770 3.804123 5.594920 2.960309 5.057074 16 C 1.734565 4.218178 7.165836 2.938725 4.277946 17 C 1.718386 6.332801 9.531501 4.986544 5.953601 18 C 2.540037 6.338249 8.789373 4.083302 5.355079 19 C 8.187407 11.551457 12.266994 7.976770 9.148366 20 C 3.984808 7.620147 9.490116 4.756593 6.054024 21 C 4.699680 8.700254 10.839746 6.072650 7.038564 22 C 6.072287 9.922797 11.637547 6.957041 7.940406 23 C 6.758193 10.190947 11.223469 6.760751 7.982677 24 C 6.291555 9.292032 9.926813 5.609855 7.129670 25 C 4.977351 7.977250 8.988699 4.476072 6.116113 26 C 5.273590 2.369995 3.620765 2.360584 3.012923 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668801 29 C 7.835930 3.614001 2.350057 4.948441 5.139515 30 C 6.923995 2.343793 3.605867 4.797163 4.700756 31 C 5.610634 1.356952 4.059869 3.683418 3.672590 32 H 8.042954 6.912020 6.817559 4.792461 3.126637 33 H 6.810444 3.413748 5.071551 4.312573 2.133332 34 H 4.118742 4.772469 5.744968 0.977292 3.239723 35 H 2.847546 2.278040 6.220738 3.355054 4.117342 36 H 2.453638 7.246021 10.610098 6.049412 6.881899 37 H 4.423387 8.706392 11.363864 6.572729 7.289958 38 H 6.768910 10.780683 12.683230 7.976345 8.785503 39 H 7.115220 9.734270 9.769411 5.797208 7.455058 40 H 4.919305 7.364940 7.984188 3.631931 5.624712 41 H 6.569799 4.507247 2.584567 2.261077 3.778127 42 H 8.867532 4.502978 2.590885 5.991413 6.106857 43 H 7.360229 2.554600 4.506157 5.763608 5.426960 44 H 4.183803 2.295735 6.144392 3.359279 2.073744 45 H 3.538313 3.824624 6.766955 2.722054 2.044134 46 H 4.193659 4.642431 5.468622 2.623059 5.181058 47 H 3.433577 4.388199 6.569995 3.939740 5.961105 48 H 4.592877 3.472057 4.882121 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432610 0.000000 9 N 9.149270 11.237313 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921160 0.000000 11 C 2.200627 1.319500 5.665802 11.311907 2.087752 12 C 2.439872 3.603095 3.364712 10.017398 3.477220 13 C 3.301299 4.419158 2.967136 9.999875 4.296953 14 C 4.615489 5.900660 2.476433 10.045380 5.733948 15 C 5.743533 6.938406 3.180575 10.374794 6.788718 16 C 4.729650 6.442597 1.300667 8.885578 5.999327 17 C 6.068901 8.068107 2.302819 7.749407 7.381039 18 C 5.264257 7.382534 1.381664 6.857067 6.567434 19 C 8.224923 10.370673 6.488141 1.157405 9.082117 20 C 5.637722 7.871335 2.467401 5.383580 6.859018 21 C 6.541308 8.786189 3.729549 4.825828 7.717221 22 C 7.255400 9.500446 4.874464 3.505107 8.323711 23 C 7.174390 9.384620 5.086545 2.591374 8.151754 24 C 6.358385 8.531350 4.254270 3.505655 7.340062 25 C 5.537579 7.736017 2.876125 4.827037 6.652808 26 C 4.023000 4.375546 4.426774 11.337371 4.657860 27 C 4.395454 4.489932 5.188276 11.514701 4.783511 28 C 5.476128 5.062859 6.534210 12.830033 5.627246 29 C 6.166167 5.513883 7.205031 13.913366 6.297143 30 C 5.907453 5.417143 6.681961 13.776644 6.201918 31 C 4.903031 4.865868 5.356561 12.553368 5.429960 32 H 2.098294 2.150995 6.361566 9.625167 1.081061 33 H 3.229553 2.145934 6.159739 12.257692 3.146797 34 H 3.250236 5.039392 1.919907 8.150980 4.393030 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943801 8.962653 3.345273 7.701460 8.240405 37 H 6.911996 9.107154 4.065518 5.629614 8.110970 38 H 8.082993 10.306137 5.830621 3.487293 9.118381 39 H 6.613870 8.678324 4.894425 3.488332 7.476732 40 H 5.131989 7.228460 2.532328 5.639996 6.226063 41 H 4.191004 4.563751 4.939640 10.716487 4.592858 42 H 7.111518 6.237771 8.277652 14.915632 7.120109 43 H 6.700899 6.082271 7.437735 14.683270 6.966979 44 H 3.266065 3.955200 4.073743 10.944535 4.121088 45 H 2.527298 4.182735 2.756276 9.189059 3.751294 46 H 5.641321 6.969591 3.005528 9.657296 6.671871 47 H 6.641895 7.926183 3.474332 10.554227 7.748351 48 H 6.090518 6.952424 4.187089 11.338866 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391021 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897820 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506938 2.481673 17 C 7.239224 4.809189 4.825263 3.916772 4.665015 18 C 6.686485 4.391024 4.274988 3.672851 4.350969 19 C 10.358504 8.947695 8.922362 8.919752 9.277939 20 C 7.391770 5.362235 5.284863 4.937153 5.489371 21 C 8.368558 6.395458 6.521922 6.142964 6.775338 22 C 9.240984 7.469335 7.586045 7.340182 7.892899 23 C 9.242379 7.658018 7.620100 7.538593 7.942914 24 C 8.367774 6.821674 6.596157 6.599911 6.886177 25 C 7.400090 5.630723 5.345064 5.240327 5.575314 26 C 3.313169 2.515603 1.525463 2.537328 2.997995 27 C 3.738911 3.583959 2.536365 3.621035 3.662653 28 C 4.396481 4.719065 3.806066 4.763653 4.651899 29 C 4.696323 5.076560 4.348408 5.118541 5.091852 30 C 4.359016 4.386288 3.844260 4.417084 4.634197 31 C 3.668920 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221945 6.637960 7.639066 33 H 1.080374 2.860614 3.598086 4.874937 5.922501 34 H 4.402007 2.664053 1.930563 2.481864 3.077042 35 H 4.909905 2.738130 2.163833 1.091722 2.153310 36 H 8.162121 5.770330 5.884798 4.952559 5.661531 37 H 8.609061 6.547681 6.810594 6.305277 7.047593 38 H 10.072810 8.327288 8.545054 8.269005 8.869978 39 H 8.617788 7.278205 6.938110 7.076293 7.229269 40 H 6.859950 5.149697 4.633930 4.619290 4.804859 41 H 4.034839 3.830483 2.733434 3.865114 3.816596 42 H 5.526354 6.123513 5.431217 6.168414 6.054659 43 H 4.999483 5.062630 4.689744 5.088637 5.344960 44 H 2.720251 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737726 4.183442 46 H 6.079800 4.222639 2.784075 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767349 27 C 4.877297 7.243259 6.561710 10.530332 7.377812 28 C 6.126835 8.530622 7.910375 11.865960 8.755130 29 C 6.576015 8.989335 8.553931 12.910051 9.549223 30 C 5.870151 8.219093 7.962902 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479223 7.764551 32 H 6.785723 7.984634 7.082783 8.880404 7.163831 33 H 5.739849 7.647299 7.230532 11.274138 8.085515 34 H 2.440576 4.189889 3.175288 7.094584 3.780697 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742031 2.723898 4.581610 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673274 3.401501 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899744 7.145537 6.290541 9.775028 6.920301 42 H 7.639172 10.054604 9.629457 13.928011 10.619020 43 H 6.510930 8.775450 8.659522 13.611423 9.864671 44 H 3.387555 5.160648 5.010417 9.858809 6.122904 45 H 2.569595 3.956142 3.547218 8.105843 4.479178 46 H 2.769332 4.791461 4.198193 8.597392 5.102184 47 H 2.685132 4.464747 4.392199 9.447988 5.588153 48 H 3.436934 5.698753 5.407206 10.257775 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025835 7.925223 6.718579 27 C 8.702358 9.609274 9.365981 8.151928 7.069589 28 C 10.082461 10.990688 10.724891 9.489885 8.430603 29 C 10.839066 11.846247 11.706687 10.527061 9.387250 30 C 10.316605 11.422692 11.445183 10.360498 9.133004 31 C 8.963090 10.091951 10.173921 9.140494 7.882356 32 H 7.932041 8.370567 8.093650 7.335651 6.839908 33 H 9.088251 10.046397 10.106999 9.216747 8.168249 34 H 5.105100 5.995795 5.839288 4.726786 3.539098 35 H 6.797046 8.065452 8.393845 7.543033 6.170829 36 H 2.929236 4.246298 5.260325 5.271277 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263761 9.056432 8.681529 7.414566 6.433125 42 H 11.915780 12.912221 12.744278 11.544223 10.425864 43 H 11.040890 12.199059 12.305121 11.267111 10.007128 44 H 7.076804 8.229012 8.539955 7.771953 6.543463 45 H 5.409921 6.503094 6.797954 6.086239 4.904919 46 H 6.455299 7.445006 7.325338 6.172309 4.940646 47 H 6.782596 7.941484 8.097279 7.135711 5.821656 48 H 7.837344 8.942425 8.944954 7.838028 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626310 5.613469 6.430385 7.190244 7.201224 33 H 3.165535 3.688724 4.093380 4.082907 3.606002 34 H 3.200428 3.617310 4.999651 5.880575 5.636117 35 H 2.762666 4.037392 4.989141 5.046241 4.094207 36 H 7.308994 8.318914 9.601051 10.029752 9.215689 37 H 8.331540 9.142547 10.508416 11.151105 10.504487 38 H 10.046123 10.630318 12.013481 12.839009 12.368969 39 H 8.149184 8.191935 9.477358 10.607105 10.581922 40 H 5.904984 6.139350 7.478308 8.484644 8.322839 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920363 4.975483 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319641 3.649067 4.727847 5.433581 5.217391 47 H 4.007876 4.724283 5.633887 5.957077 5.405070 48 H 2.671968 3.194760 3.927380 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466826 0.000000 33 H 3.108913 4.161388 0.000000 34 H 4.434594 5.023628 4.981174 0.000000 35 H 2.827906 7.126653 4.780190 3.483849 0.000000 36 H 7.860915 8.795545 8.574461 5.230537 5.211481 37 H 9.129063 8.393163 9.261692 5.632887 6.806449 38 H 11.022803 9.123264 10.880935 7.018001 8.931544 39 H 9.437726 7.382170 9.493413 5.012823 8.081813 40 H 7.130759 6.479320 7.590639 2.756802 5.632943 41 H 3.363415 5.279281 4.251904 3.182750 4.521278 42 H 3.383811 7.968607 4.847255 6.933354 6.052417 43 H 2.132497 7.987010 4.103276 6.554115 4.562708 44 H 2.800019 5.158783 2.677954 3.644743 2.561294 45 H 4.098950 4.602358 3.784042 2.559299 3.028780 46 H 4.242229 7.415056 6.258996 2.653792 3.060115 47 H 4.428845 8.596130 6.840312 3.881968 2.514162 48 H 3.069509 7.887975 5.750330 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221486 8.815222 10.099837 7.351944 5.456923 42 H 11.091020 12.233361 13.910172 11.583259 9.503002 43 H 9.723186 11.144958 13.113465 11.541367 9.239341 44 H 6.056306 7.087368 9.032853 8.286826 6.107792 45 H 4.864608 5.513150 7.318930 6.656106 4.598726 46 H 5.799015 6.885485 8.468976 6.399578 4.061885 47 H 5.351712 6.963011 8.869600 7.555405 5.164424 48 H 6.691916 8.110869 9.929648 8.105680 5.719897 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974589 4.513880 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490848 6.387300 6.050754 4.763299 4.411551 47 H 4.893550 6.870189 5.983267 4.909133 4.829106 48 H 3.557946 5.131630 4.544971 4.417826 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517465902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1300 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000000698 0.000000294 2 9 0.000000378 0.000001105 0.000000649 3 9 -0.000000341 0.000000397 -0.000000077 4 8 -0.000000061 -0.000000060 -0.000000109 5 7 0.000000614 -0.000000132 0.000000099 6 7 0.000000847 -0.000000528 0.000000724 7 7 0.000000891 -0.000000869 0.000000349 8 7 -0.000000221 0.000000114 -0.000000201 9 7 -0.000000428 -0.000002133 -0.000001102 10 6 0.000000943 -0.000000609 0.000000149 11 6 0.000001100 0.000000212 0.000000549 12 6 0.000000387 0.000000057 0.000000326 13 6 -0.000000053 0.000000221 0.000000197 14 6 -0.000000153 0.000000710 0.000000150 15 6 -0.000000649 0.000000828 -0.000000052 16 6 -0.000000033 0.000000406 0.000000091 17 6 -0.000000111 0.000000261 0.000000021 18 6 -0.000000220 -0.000000079 -0.000000052 19 6 -0.000000590 -0.000001674 -0.000001093 20 6 -0.000000228 -0.000000508 -0.000000354 21 6 -0.000000099 -0.000000684 -0.000000266 22 6 -0.000000096 -0.000001115 -0.000000581 23 6 -0.000000275 -0.000001379 -0.000000710 24 6 -0.000000513 -0.000001173 -0.000000668 25 6 -0.000000369 -0.000000786 -0.000000576 26 6 0.000000003 0.000000595 0.000000234 27 6 -0.000000062 0.000000356 -0.000000004 28 6 -0.000000270 0.000000630 0.000000109 29 6 -0.000000019 0.000000942 0.000000364 30 6 0.000000188 0.000001105 0.000000539 31 6 0.000000067 0.000001010 0.000000419 32 1 0.000000966 -0.000001156 0.000000207 33 1 0.000000961 0.000000147 0.000000697 34 1 -0.000000169 -0.000000142 -0.000000133 35 1 -0.000000016 0.000000949 0.000000371 36 1 -0.000000039 0.000000243 0.000000066 37 1 0.000000066 -0.000000500 -0.000000155 38 1 -0.000000068 -0.000001217 -0.000000521 39 1 -0.000000660 -0.000001353 -0.000000959 40 1 -0.000000528 -0.000000627 -0.000000596 41 1 -0.000000292 0.000000092 -0.000000137 42 1 -0.000000063 0.000001097 0.000000411 43 1 0.000000272 0.000001414 0.000000742 44 1 0.000000631 0.000000489 0.000000564 45 1 0.000000510 0.000000037 0.000000385 46 1 -0.000000750 0.000000552 -0.000000263 47 1 -0.000000751 0.000001046 -0.000000072 48 1 -0.000000640 0.000001007 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000065 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= 2.68D-11 DEPred=-2.81D-12 R=-9.56D+00 Trust test=-9.56D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.13110020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818132D-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 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 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0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.348653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926434 6.673680 2 9 0 -1.989204 10.819246 2.821672 3 9 0 2.367817 9.375963 -0.054677 4 8 0 1.084453 8.418401 4.470093 5 7 0 1.125819 11.197561 5.089236 6 7 0 2.143303 10.918562 5.935487 7 7 0 2.702054 12.623167 4.566725 8 7 0 -0.492368 7.381525 6.489989 9 7 0 3.769360 4.254680 11.990029 10 6 0 3.060289 11.796705 5.583500 11 6 0 1.480139 12.213133 4.284106 12 6 0 -0.101833 10.427974 5.115943 13 6 0 -0.055084 9.191367 4.179760 14 6 0 -1.351214 8.339301 4.373917 15 6 0 -1.369012 7.117979 3.444000 16 6 0 -1.478383 7.879597 5.803379 17 6 0 -2.193863 7.228654 8.034178 18 6 0 -0.874549 7.012718 7.765494 19 6 0 2.985420 4.722477 11.278560 20 6 0 0.121009 6.429787 8.682254 21 6 0 -0.114463 6.371324 10.060172 22 6 0 0.818230 5.810009 10.914133 23 6 0 2.013899 5.301816 10.397208 24 6 0 2.264412 5.361833 9.023726 25 6 0 1.322466 5.922324 8.177949 26 6 0 0.069877 9.649346 2.730044 27 6 0 1.179051 9.294866 1.966314 28 6 0 1.283541 9.734260 0.658470 29 6 0 0.320776 10.524748 0.057931 30 6 0 -0.791029 10.885630 0.808382 31 6 0 -0.892845 10.445723 2.114710 32 1 0 4.018858 11.848104 6.080688 33 1 0 0.825040 12.618426 3.526616 34 1 0 0.912611 7.973341 5.323025 35 1 0 -2.207702 8.974838 4.140719 36 1 0 -2.744127 7.002853 8.934788 37 1 0 -1.027548 6.782092 10.475296 38 1 0 0.628896 5.770795 11.980383 39 1 0 3.191676 4.967636 8.624554 40 1 0 1.511217 5.963489 7.112499 41 1 0 1.954041 8.677405 2.399054 42 1 0 0.441162 10.847240 -0.969020 43 1 0 -1.579477 11.502592 0.394504 44 1 0 -0.929771 11.081061 4.841437 45 1 0 -0.239991 10.104717 6.146936 46 1 0 -0.486910 6.499196 3.616904 47 1 0 -2.260017 6.514177 3.627466 48 1 0 -1.377301 7.427936 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482038 3.871477 5.596482 2.847591 0.000000 6 N 5.977152 5.175260 6.189675 3.085344 1.352500 7 N 7.665671 5.320456 5.658039 4.506221 2.188581 8 N 2.551362 5.245473 7.415598 2.764319 4.375245 9 N 9.342020 12.661491 13.163085 9.005262 10.139668 10 C 7.254614 5.837851 6.174832 4.068973 2.084573 11 C 6.630353 4.014720 5.259519 3.819836 1.343563 12 C 4.117895 2.996488 5.825908 2.421317 1.449175 13 C 4.045196 2.869706 4.882108 1.407236 2.499298 14 C 2.847116 2.994431 5.875228 2.438848 3.849288 15 C 3.697776 3.804117 5.594919 2.960314 5.057072 16 C 1.734565 4.218180 7.165835 2.938723 4.277938 17 C 1.718387 6.332807 9.531497 4.986538 5.953587 18 C 2.540037 6.338256 8.789365 4.083296 5.355067 19 C 8.187406 11.551468 12.266972 7.976763 9.148364 20 C 3.984808 7.620156 9.490103 4.756587 6.054015 21 C 4.699682 8.700261 10.839729 6.072636 7.038542 22 C 6.072288 9.922805 11.637527 6.957028 7.940388 23 C 6.758192 10.190957 11.223450 6.760745 7.982673 24 C 6.291553 9.292043 9.926798 5.609856 7.129679 25 C 4.977349 7.977261 8.988688 4.476075 6.116121 26 C 5.273590 2.369995 3.620764 2.360585 3.012934 27 C 6.427571 3.618455 2.346091 2.654439 3.657284 28 C 7.590286 4.070320 1.346331 4.037275 4.668813 29 C 7.835933 3.614001 2.350056 4.948442 5.139533 30 C 6.923999 2.343793 3.605867 4.797164 4.700778 31 C 5.610637 1.356952 4.059869 3.683418 3.672610 32 H 8.042905 6.912058 6.817633 4.792453 3.126637 33 H 6.810473 3.413791 5.071429 4.312500 2.133332 34 H 4.118734 4.772470 5.744967 0.977292 3.239708 35 H 2.847547 2.278040 6.220741 3.355054 4.117346 36 H 2.453639 7.246029 10.610094 6.049405 6.881884 37 H 4.423391 8.706397 11.363846 6.572710 7.289924 38 H 6.768912 10.780690 12.683207 7.976328 8.785478 39 H 7.115217 9.734284 9.769397 5.797216 7.455078 40 H 4.919301 7.364951 7.984181 3.631946 5.624734 41 H 6.569797 4.507247 2.584567 2.261077 3.778123 42 H 8.867537 4.502978 2.590885 5.991413 6.106877 43 H 7.360234 2.554600 4.506157 5.763608 5.426986 44 H 4.183821 2.295735 6.144378 3.359278 2.073747 45 H 3.538293 3.824615 6.766959 2.722060 2.044132 46 H 4.193665 4.642425 5.468616 2.623063 5.181050 47 H 3.433586 4.388195 6.569995 3.939743 5.961102 48 H 4.592882 3.472048 4.882123 3.366876 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445770 6.432581 0.000000 9 N 9.149255 11.237267 7.628233 0.000000 10 C 1.317533 1.358382 5.739069 9.921117 0.000000 11 C 2.200627 1.319500 5.665787 11.311886 2.087753 12 C 2.439870 3.603096 3.364725 10.017423 3.477219 13 C 3.301315 4.419140 2.967137 9.999878 4.296955 14 C 4.615489 5.900650 2.476431 10.045376 5.733942 15 C 5.743544 6.938385 3.180567 10.374776 6.788715 16 C 4.729627 6.442579 1.300667 8.885577 5.999302 17 C 6.068850 8.068086 2.302819 7.749407 7.380991 18 C 5.264217 7.382503 1.381664 6.857067 6.567388 19 C 8.224905 10.370628 6.488140 1.157405 9.082071 20 C 5.637686 7.871298 2.467401 5.383579 6.858969 21 C 6.541247 8.786141 3.729547 4.825828 7.717150 22 C 7.255347 9.500395 4.874462 3.505107 8.323642 23 C 7.174367 9.384576 5.086544 2.591373 8.151706 24 C 6.358390 8.531316 4.254270 3.505654 7.340038 25 C 5.537581 7.735987 2.876126 4.827037 6.652785 26 C 4.023042 4.375542 4.426773 11.337369 4.657889 27 C 4.395510 4.489907 5.188271 11.514688 4.783544 28 C 5.476191 5.062847 6.534205 12.830017 5.627294 29 C 6.166227 5.513898 7.205028 13.913356 6.297199 30 C 5.907503 5.417177 6.681961 13.776643 6.201972 31 C 4.903071 4.865895 5.356562 12.553370 5.430002 32 H 2.098294 2.150995 6.361527 9.625105 1.081061 33 H 3.229553 2.145934 6.159731 12.257677 3.146797 34 H 3.250236 5.039342 1.919901 8.150976 4.393003 35 H 5.092200 6.131679 3.316637 10.936948 6.147868 36 H 6.943742 8.962633 3.345273 7.701460 8.240352 37 H 6.911913 9.107101 4.065515 5.629614 8.110883 38 H 8.082927 10.306081 5.830619 3.487293 9.118299 39 H 6.613901 8.678298 4.894426 3.488331 7.476728 40 H 5.132021 7.228441 2.532330 5.639995 6.226064 41 H 4.191058 4.563700 4.939633 10.716468 4.592877 42 H 7.111581 6.237790 8.277649 14.915620 7.120170 43 H 6.700945 6.082321 7.437737 14.683272 6.967037 44 H 3.266058 3.955213 4.073771 10.944573 4.121090 45 H 2.527280 4.182737 2.756293 9.189100 3.751284 46 H 5.641333 6.969553 3.005519 9.657272 6.671860 47 H 6.641897 7.926167 3.474322 10.554202 7.748344 48 H 6.090542 6.952411 4.187083 11.338848 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.390997 1.551714 0.000000 14 C 4.799083 2.544427 1.563223 0.000000 15 C 5.897799 3.918827 2.562556 1.535152 0.000000 16 C 5.462652 2.976858 2.526393 1.506938 2.481672 17 C 7.239223 4.809193 4.825262 3.916773 4.665015 18 C 6.686474 4.391035 4.274988 3.672850 4.350964 19 C 10.358483 8.947719 8.922365 8.919748 9.277922 20 C 7.391754 5.362251 5.284864 4.937151 5.489361 21 C 8.368538 6.395465 6.521918 6.142962 6.775332 22 C 9.240962 7.469346 7.586042 7.340180 7.892890 23 C 9.242360 7.658040 7.620102 7.538590 7.942899 24 C 8.367759 6.821706 6.596165 6.599909 6.886157 25 C 7.400078 5.630754 5.345073 5.240325 5.575296 26 C 3.313148 2.515603 1.525463 2.537328 2.997992 27 C 3.738863 3.583959 2.536365 3.621036 3.662652 28 C 4.396442 4.719064 3.806066 4.763654 4.651897 29 C 4.696309 5.076559 4.348408 5.118541 5.091849 30 C 4.359028 4.386288 3.844260 4.417085 4.634193 31 C 3.668933 3.103774 2.557281 3.122680 3.614918 32 H 3.131461 4.464034 5.221952 6.637954 7.639068 33 H 1.080374 2.860618 3.598048 4.874927 5.922467 34 H 4.401962 2.664057 1.930563 2.481862 3.077042 35 H 4.909917 2.738128 2.163833 1.091723 2.153310 36 H 8.162124 5.770333 5.884797 4.952559 5.661532 37 H 8.609037 6.547676 6.810584 6.305274 7.047591 38 H 10.072785 8.327294 8.545049 8.269002 8.869971 39 H 8.617776 7.278244 6.938122 7.076291 7.229245 40 H 6.859943 5.149737 4.633945 4.619288 4.804836 41 H 4.034771 3.830482 2.733433 3.865115 3.816596 42 H 5.526343 6.123512 5.431217 6.168415 6.054656 43 H 4.999512 5.062629 4.689744 5.088638 5.344956 44 H 2.720270 1.089659 2.184910 2.813083 4.225137 45 H 3.297635 1.089279 2.176735 2.737719 4.183438 46 H 6.079762 4.222640 2.784073 2.169349 1.091280 47 H 6.848214 4.710746 3.511995 2.171219 1.091845 48 H 5.883996 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027139 2.500932 3.716509 1.399115 22 C 5.973059 4.402204 3.771729 2.451988 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452122 2.418946 25 C 4.161040 3.753896 2.487158 3.717369 1.398334 26 C 3.869691 6.254447 5.761902 10.288418 6.767347 27 C 4.877296 7.243256 6.561705 10.530320 7.377804 28 C 6.126834 8.530620 7.910370 11.865946 8.755121 29 C 6.576015 8.989336 8.553929 12.910042 9.549219 30 C 5.870152 8.219096 7.962904 12.722840 9.093086 31 C 4.531461 6.861653 6.611900 11.479226 7.764553 32 H 6.785691 7.984569 7.082723 8.880339 7.163765 33 H 5.739853 7.647322 7.230537 11.274124 8.085513 34 H 2.440570 4.189880 3.175279 7.094579 3.780690 35 H 2.120352 4.267126 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184496 5.870670 4.631903 2.673274 3.401500 40 H 3.784570 4.022157 2.686850 4.590147 2.148079 41 H 4.899741 7.145531 6.290532 9.775010 6.920289 42 H 7.639172 10.054606 9.629454 13.928000 10.619015 43 H 6.510932 8.775456 8.659526 13.611426 9.864675 44 H 3.387576 5.160674 5.010446 9.858846 6.122937 45 H 2.569592 3.956139 3.547232 8.105883 4.479204 46 H 2.769332 4.791461 4.198186 8.597370 5.102171 47 H 2.685130 4.464747 4.392191 9.447965 5.588139 48 H 3.436934 5.698753 5.407201 10.257758 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070825 9.025832 7.925225 6.718582 27 C 8.702345 9.609261 9.365970 8.151921 7.069584 28 C 10.082448 10.990673 10.724878 9.489876 8.430596 29 C 10.839059 11.846238 11.706680 10.527056 9.387246 30 C 10.316604 11.422690 11.445182 10.360499 9.133005 31 C 8.963089 10.091951 10.173924 9.140499 7.882361 32 H 7.931945 8.370472 8.093584 7.335616 6.839876 33 H 9.088251 10.046392 10.106988 9.216732 8.168238 34 H 5.105086 5.995783 5.839283 4.726789 3.539103 35 H 6.797047 8.065453 8.393846 7.543033 6.170830 36 H 2.929241 4.246301 5.260325 5.271273 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868061 3.403676 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263743 9.056412 8.681512 7.414555 6.433116 42 H 11.915772 12.912212 12.744268 11.544215 10.425859 43 H 11.040892 12.199061 12.305123 11.267115 10.007131 44 H 7.076831 8.229042 8.539991 7.771995 6.543504 45 H 5.409935 6.503116 6.797992 6.086288 4.904966 46 H 6.455289 7.444993 7.325318 6.172284 4.940623 47 H 6.782589 7.941472 8.097258 7.135684 5.821630 48 H 7.837338 8.942416 8.944939 7.838009 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374710 2.713572 2.389448 1.382164 32 H 5.626349 5.613520 6.430454 7.190319 7.201290 33 H 3.165476 3.688621 4.093276 4.082836 3.605976 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762668 4.037394 4.989145 5.046245 4.094211 36 H 7.308994 8.318911 9.601049 10.029754 9.215694 37 H 8.331531 9.142532 10.508402 11.151096 10.504484 38 H 10.046115 10.630302 12.013465 12.838998 12.368967 39 H 8.149189 8.191931 9.477351 10.607101 10.581925 40 H 5.904990 6.139350 7.478305 8.484643 8.322842 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867056 3.375433 2.163429 1.083322 44 H 2.739906 3.987977 4.920350 4.975469 4.040171 45 H 3.461001 4.488556 5.708034 6.129182 5.423433 46 H 3.319635 3.649061 4.727840 5.433573 5.217383 47 H 4.007874 4.724282 5.633887 5.957076 5.405068 48 H 2.671967 3.194762 3.927381 4.236564 3.850385 31 32 33 34 35 31 C 0.000000 32 H 6.466875 0.000000 33 H 3.108898 4.161388 0.000000 34 H 4.434594 5.023605 4.981121 0.000000 35 H 2.827909 7.126653 4.780208 3.483848 0.000000 36 H 7.860920 8.795471 8.574493 5.230528 5.211484 37 H 9.129060 8.393049 9.261697 5.632867 6.806449 38 H 11.022802 9.123153 10.880933 7.017986 8.931545 39 H 9.437733 7.382162 9.493393 5.012833 8.081813 40 H 7.130766 6.479320 7.590624 2.756819 5.632943 41 H 3.363415 5.279321 4.251787 3.182748 4.521280 42 H 3.383811 7.968690 4.847186 6.933353 6.052421 43 H 2.132497 7.987078 4.103281 6.554115 4.562712 44 H 2.800011 5.158781 2.677986 3.644752 2.561306 45 H 4.098945 4.602345 3.784059 2.559313 3.028765 46 H 4.242222 7.415051 6.258941 2.653792 3.060115 47 H 4.428842 8.596124 6.840293 3.881965 2.514163 48 H 3.069504 7.887993 5.750290 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708599 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744362 4.292300 4.950951 2.470218 0.000000 41 H 8.221480 8.815201 10.099815 7.351936 5.456921 42 H 11.091023 12.233352 13.910161 11.583252 9.502999 43 H 9.723194 11.144958 13.113466 11.541372 9.239345 44 H 6.056334 7.087387 9.032879 8.286872 6.107837 45 H 4.864604 5.513146 7.318944 6.656164 4.598783 46 H 5.799016 6.885481 8.468965 6.399548 4.061856 47 H 5.351713 6.963012 8.869592 7.555371 5.164389 48 H 6.691917 8.110867 9.929641 8.105658 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974575 4.513870 0.000000 45 H 4.571391 7.186942 6.069493 1.770133 0.000000 46 H 3.490844 6.387292 6.050746 4.763306 4.411553 47 H 4.893550 6.870188 5.983265 4.909145 4.829100 48 H 3.557951 5.131628 4.544964 4.417828 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299097 0.0724518 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523690107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000005 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 0.000000746 0.000000291 2 9 0.000000367 0.000001127 0.000000672 3 9 -0.000000241 0.000000370 -0.000000148 4 8 -0.000000175 -0.000000048 -0.000000169 5 7 0.000000822 -0.000000207 0.000000781 6 7 0.000000587 -0.000000667 -0.000000367 7 7 0.000001297 0.000000166 0.000000705 8 7 -0.000000358 0.000000106 -0.000000076 9 7 -0.000000446 -0.000002103 -0.000001101 10 6 0.000000881 -0.000001074 0.000000320 11 6 0.000000579 -0.000000710 0.000000457 12 6 0.000000638 0.000000423 0.000000465 13 6 0.000000105 0.000000324 0.000000115 14 6 -0.000000185 0.000000779 0.000000090 15 6 -0.000000650 0.000000780 -0.000000090 16 6 0.000000130 0.000000294 0.000000083 17 6 0.000000102 0.000000219 -0.000000037 18 6 -0.000000181 -0.000000130 0.000000052 19 6 -0.000000344 -0.000001846 -0.000000868 20 6 -0.000000265 -0.000000448 -0.000000505 21 6 -0.000000106 -0.000000726 -0.000000357 22 6 -0.000000335 -0.000001019 -0.000000413 23 6 -0.000000353 -0.000001326 -0.000000781 24 6 -0.000000424 -0.000001181 -0.000000922 25 6 -0.000000504 -0.000000650 -0.000000565 26 6 0.000000031 0.000000610 0.000000204 27 6 -0.000000276 0.000000434 0.000000120 28 6 -0.000000252 0.000000580 0.000000226 29 6 -0.000000028 0.000000968 0.000000302 30 6 0.000000083 0.000001180 0.000000549 31 6 0.000000325 0.000000806 0.000000534 32 1 0.000001025 -0.000001114 0.000000179 33 1 0.000000866 0.000000260 0.000000625 34 1 -0.000000168 -0.000000178 -0.000000159 35 1 0.000000001 0.000000926 0.000000387 36 1 -0.000000081 0.000000291 0.000000071 37 1 0.000000085 -0.000000537 -0.000000140 38 1 -0.000000057 -0.000001232 -0.000000517 39 1 -0.000000627 -0.000001351 -0.000000945 40 1 -0.000000511 -0.000000643 -0.000000525 41 1 -0.000000308 0.000000082 -0.000000193 42 1 -0.000000056 0.000001115 0.000000370 43 1 0.000000277 0.000001438 0.000000727 44 1 0.000000656 0.000000387 0.000000575 45 1 0.000000426 0.000000141 0.000000283 46 1 -0.000000758 0.000000556 -0.000000251 47 1 -0.000000750 0.000001061 -0.000000075 48 1 -0.000000657 0.000001025 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000091 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= 5.09D-11 DEPred=-3.35D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.57840105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41787 0.58213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84682 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 0.00000 -0.00000 0.00000 0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 -0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 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0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.324004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926426 6.673676 2 9 0 -1.989194 10.819254 2.821683 3 9 0 2.367812 9.375959 -0.054683 4 8 0 1.084454 8.418385 4.470085 5 7 0 1.125828 11.197554 5.089230 6 7 0 2.143334 10.918540 5.935449 7 7 0 2.702039 12.623189 4.566723 8 7 0 -0.492368 7.381522 6.489989 9 7 0 3.769356 4.254694 11.990044 10 6 0 3.060305 11.796701 5.583465 11 6 0 1.480120 12.213151 4.284120 12 6 0 -0.101821 10.427962 5.115947 13 6 0 -0.055079 9.191359 4.179759 14 6 0 -1.351213 8.339300 4.373916 15 6 0 -1.369020 7.117979 3.443996 16 6 0 -1.478383 7.879593 5.803378 17 6 0 -2.193866 7.228647 8.034174 18 6 0 -0.874552 7.012713 7.765494 19 6 0 2.985416 4.722488 11.278572 20 6 0 0.121006 6.429785 8.682256 21 6 0 -0.114475 6.371311 10.060172 22 6 0 0.818217 5.810000 10.914137 23 6 0 2.013896 5.301822 10.397217 24 6 0 2.264417 5.361851 9.023737 25 6 0 1.322472 5.922338 8.177957 26 6 0 0.069881 9.649343 2.730044 27 6 0 1.179051 9.294861 1.966310 28 6 0 1.283540 9.734260 0.658467 29 6 0 0.320777 10.524754 0.057934 30 6 0 -0.791025 10.885639 0.808390 31 6 0 -0.892838 10.445728 2.114716 32 1 0 4.018885 11.848093 6.080632 33 1 0 0.825000 12.618461 3.526657 34 1 0 0.912614 7.973327 5.323018 35 1 0 -2.207698 8.974841 4.140722 36 1 0 -2.744133 7.002846 8.934783 37 1 0 -1.027567 6.782066 10.475293 38 1 0 0.628876 5.770777 11.980385 39 1 0 3.191688 4.967666 8.624568 40 1 0 1.511230 5.963512 7.112508 41 1 0 1.954039 8.677394 2.399045 42 1 0 0.441161 10.847249 -0.969016 43 1 0 -1.579470 11.502607 0.394517 44 1 0 -0.929762 11.081048 4.841450 45 1 0 -0.239970 10.104702 6.146940 46 1 0 -0.486921 6.499192 3.616898 47 1 0 -2.260028 6.514182 3.627462 48 1 0 -1.377309 7.427939 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482047 3.871465 5.596479 2.847601 0.000000 6 N 5.977178 5.175247 6.189639 3.085335 1.352499 7 N 7.665679 5.320433 5.658056 4.506251 2.188582 8 N 2.551362 5.245470 7.415602 2.764320 4.375247 9 N 9.342020 12.661484 13.163097 9.005265 10.139663 10 C 7.254635 5.837832 6.174808 4.068982 2.084573 11 C 6.630353 4.014700 5.259550 3.819867 1.343563 12 C 4.117899 2.996487 5.825908 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875228 2.438848 3.849289 15 C 3.697771 3.804119 5.594921 2.960312 5.057073 16 C 1.734565 4.218180 7.165836 2.938724 4.277942 17 C 1.718386 6.332805 9.531499 4.986541 5.953595 18 C 2.540037 6.338252 8.789370 4.083300 5.355072 19 C 8.187407 11.551461 12.266984 7.976766 9.148360 20 C 3.984808 7.620151 9.490110 4.756590 6.054017 21 C 4.699681 8.700258 10.839740 6.072645 7.038554 22 C 6.072288 9.922801 11.637539 6.957036 7.940397 23 C 6.758193 10.190951 11.223460 6.760748 7.982671 24 C 6.291555 9.292035 9.926805 5.609854 7.129667 25 C 4.977350 7.977254 8.988693 4.476071 6.116110 26 C 5.273591 2.369995 3.620765 2.360585 3.012928 27 C 6.427572 3.618454 2.346091 2.654439 3.657281 28 C 7.590286 4.070320 1.346332 4.037275 4.668807 29 C 7.835932 3.614001 2.350057 4.948442 5.139524 30 C 6.923998 2.343793 3.605867 4.797163 4.700767 31 C 5.610637 1.356952 4.059869 3.683418 3.672600 32 H 8.042932 6.912038 6.817594 4.792457 3.126637 33 H 6.810460 3.413769 5.071497 4.312541 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239715 35 H 2.847547 2.278040 6.220741 3.355054 4.117344 36 H 2.453638 7.246026 10.610096 6.049409 6.881893 37 H 4.423389 8.706397 11.363858 6.572723 7.289946 38 H 6.768911 10.780688 12.683221 7.976339 8.785493 39 H 7.115219 9.734274 9.769402 5.797208 7.455058 40 H 4.919304 7.364942 7.984182 3.631933 5.624712 41 H 6.569799 4.507247 2.584567 2.261077 3.778125 42 H 8.867535 4.502978 2.590885 5.991413 6.106867 43 H 7.360233 2.554600 4.506157 5.763608 5.426972 44 H 4.183816 2.295733 6.144383 3.359278 2.073745 45 H 3.538305 3.824618 6.766958 2.722059 2.044133 46 H 4.193660 4.642427 5.468619 2.623061 5.181055 47 H 3.433578 4.388197 6.569997 3.939741 5.961104 48 H 4.592877 3.472051 4.882124 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445778 6.432594 0.000000 9 N 9.149257 11.237284 7.628234 0.000000 10 C 1.317533 1.358382 5.739083 9.921132 0.000000 11 C 2.200627 1.319500 5.665793 11.311892 2.087752 12 C 2.439871 3.603095 3.364717 10.017408 3.477219 13 C 3.301306 4.419151 2.967136 9.999876 4.296954 14 C 4.615488 5.900656 2.476433 10.045379 5.733945 15 C 5.743538 6.938398 3.180573 10.374789 6.788717 16 C 4.729638 6.442588 1.300667 8.885577 5.999315 17 C 6.068877 8.068097 2.302819 7.749407 7.381017 18 C 5.264236 7.382518 1.381664 6.857067 6.567411 19 C 8.224909 10.370646 6.488141 1.157405 9.082089 20 C 5.637702 7.871315 2.467401 5.383580 6.858992 21 C 6.541279 8.786166 3.729549 4.825828 7.717188 22 C 7.255374 9.500421 4.874464 3.505107 8.323677 23 C 7.174374 9.384594 5.086545 2.591374 8.151725 24 C 6.358378 8.531325 4.254270 3.505655 7.340041 25 C 5.537570 7.735995 2.876125 4.827037 6.652788 26 C 4.023020 4.375546 4.426774 11.337369 4.657874 27 C 4.395479 4.489923 5.188273 11.514695 4.783527 28 C 5.476157 5.062856 6.534208 12.830025 5.627269 29 C 6.166195 5.513893 7.205030 13.913360 6.297170 30 C 5.907477 5.417162 6.681961 13.776643 6.201944 31 C 4.903050 4.865883 5.356562 12.553368 5.429980 32 H 2.098294 2.150995 6.361544 9.625129 1.081061 33 H 3.229553 2.145934 6.159734 12.257680 3.146797 34 H 3.250234 5.039369 1.919904 8.150978 4.393016 35 H 5.092199 6.131675 3.316636 10.936947 6.147866 36 H 6.943774 8.962644 3.345273 7.701460 8.240380 37 H 6.911961 9.107133 4.065517 5.629614 8.110933 38 H 8.082963 10.306111 5.830620 3.487293 9.118343 39 H 6.613872 8.678300 4.894425 3.488331 7.476716 40 H 5.131991 7.228440 2.532329 5.639995 6.226050 41 H 4.191028 4.563730 4.939637 10.716478 4.592867 42 H 7.111548 6.237783 8.277651 14.915626 7.120139 43 H 6.700921 6.082296 7.437736 14.683270 6.967007 44 H 3.266062 3.955205 4.073756 10.944551 4.121089 45 H 2.527291 4.182736 2.756283 9.189077 3.751290 46 H 5.641326 6.969575 3.005527 9.657289 6.671866 47 H 6.641895 7.926177 3.474329 10.554219 7.748347 48 H 6.090529 6.952420 4.187088 11.338861 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391011 1.551714 0.000000 14 C 4.799087 2.544426 1.563223 0.000000 15 C 5.897812 3.918826 2.562556 1.535152 0.000000 16 C 5.462656 2.976856 2.526393 1.506938 2.481673 17 C 7.239225 4.809192 4.825263 3.916772 4.665014 18 C 6.686479 4.391029 4.274988 3.672851 4.350968 19 C 10.358489 8.947704 8.922363 8.919750 9.277934 20 C 7.391760 5.362242 5.284863 4.937152 5.489368 21 C 8.368549 6.395463 6.521921 6.142964 6.775336 22 C 9.240973 7.469341 7.586045 7.340182 7.892896 23 C 9.242366 7.658027 7.620100 7.538592 7.942910 24 C 8.367760 6.821685 6.596159 6.599910 6.886171 25 C 7.400077 5.630734 5.345066 5.240326 5.575309 26 C 3.313161 2.515603 1.525463 2.537329 2.997994 27 C 3.738891 3.583959 2.536365 3.621036 3.662653 28 C 4.396465 4.719064 3.806066 4.763654 4.651899 29 C 4.696319 5.076559 4.348409 5.118542 5.091851 30 C 4.359024 4.386288 3.844260 4.417085 4.634195 31 C 3.668928 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221948 6.637957 7.639067 33 H 1.080374 2.860615 3.598070 4.874933 5.922487 34 H 4.401986 2.664055 1.930563 2.481863 3.077044 35 H 4.909911 2.738128 2.163833 1.091723 2.153310 36 H 8.162124 5.770333 5.884798 4.952559 5.661531 37 H 8.609053 6.547683 6.810592 6.305277 7.047592 38 H 10.072800 8.327293 8.545053 8.269004 8.869976 39 H 8.617772 7.278218 6.938112 7.076292 7.229262 40 H 6.859937 5.149709 4.633933 4.619289 4.804853 41 H 4.034809 3.830483 2.733434 3.865115 3.816597 42 H 5.526351 6.123512 5.431217 6.168415 6.054658 43 H 4.999498 5.062629 4.689744 5.088638 5.344958 44 H 2.720258 1.089659 2.184909 2.813076 4.225132 45 H 3.297631 1.089279 2.176735 2.737722 4.183440 46 H 6.079784 4.222640 2.784074 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171219 1.091845 48 H 5.884008 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717569 3.027137 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452122 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288419 6.767348 27 C 4.877297 7.243258 6.561708 10.530326 7.377808 28 C 6.126835 8.530622 7.910373 11.865953 8.755126 29 C 6.576016 8.989337 8.553930 12.910047 9.549221 30 C 5.870152 8.219095 7.962903 12.722840 9.093086 31 C 4.531461 6.861652 6.611899 11.479224 7.764552 32 H 6.785707 7.984604 7.082752 8.880365 7.163796 33 H 5.739852 7.647311 7.230533 11.274128 8.085512 34 H 2.440573 4.189885 3.175284 7.094581 3.780694 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784570 4.022160 2.686851 4.590147 2.148079 41 H 4.899743 7.145535 6.290537 9.775019 6.920296 42 H 7.639172 10.054606 9.629456 13.928006 10.619018 43 H 6.510932 8.775454 8.659524 13.611424 9.864673 44 H 3.387566 5.160663 5.010432 9.858825 6.122920 45 H 2.569593 3.956142 3.547225 8.105861 4.479190 46 H 2.769332 4.791461 4.198191 8.597386 5.102181 47 H 2.685131 4.464746 4.392196 9.447980 5.588148 48 H 3.436934 5.698752 5.407205 10.257770 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070829 9.025833 7.925222 6.718579 27 C 8.702353 9.609269 9.365976 8.151923 7.069585 28 C 10.082456 10.990682 10.724885 9.489879 8.430598 29 C 10.839064 11.846244 11.706684 10.527057 9.387247 30 C 10.316606 11.422692 11.445182 10.360497 9.133003 31 C 8.963091 10.091952 10.173922 9.140494 7.882356 32 H 7.931996 8.370521 8.093612 7.335623 6.839882 33 H 9.088251 10.046394 10.106990 9.216734 8.168238 34 H 5.105095 5.995790 5.839285 4.726785 3.539098 35 H 6.797046 8.065453 8.393845 7.543033 6.170829 36 H 2.929238 4.246299 5.260326 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263754 9.056424 8.681521 7.414559 6.433119 42 H 11.915777 12.912218 12.744273 11.544218 10.425861 43 H 11.040892 12.199061 12.305122 11.267111 10.007128 44 H 7.076820 8.229028 8.539971 7.771970 6.543479 45 H 5.409930 6.503106 6.797971 6.086259 4.904938 46 H 6.455296 7.445003 7.325333 6.172302 4.940640 47 H 6.782593 7.941479 8.097272 7.135703 5.821648 48 H 7.837343 8.942422 8.944950 7.838023 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626329 5.613493 6.430418 7.190280 7.201256 33 H 3.165510 3.688679 4.093335 4.082878 3.605993 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094210 36 H 7.308994 8.318913 9.601050 10.029754 9.215692 37 H 8.331539 9.142542 10.508412 11.151104 10.504488 38 H 10.046121 10.630313 12.013475 12.839005 12.368970 39 H 8.149183 8.191930 9.477352 10.607100 10.581921 40 H 5.904983 6.139347 7.478303 8.484641 8.322837 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987980 4.920355 4.975474 4.040175 45 H 3.461002 4.488555 5.708033 6.129182 5.423435 46 H 3.319638 3.649064 4.727844 5.433577 5.217386 47 H 4.007875 4.724284 5.633888 5.957077 5.405069 48 H 2.671968 3.194763 3.927382 4.236566 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466850 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434594 5.023615 4.981150 0.000000 35 H 2.827908 7.126652 4.780199 3.483849 0.000000 36 H 7.860919 8.795511 8.574477 5.230533 5.211482 37 H 9.129064 8.393113 9.261697 5.632880 6.806449 38 H 11.022804 9.123213 10.880935 7.017996 8.931545 39 H 9.437727 7.382150 9.493395 5.012824 8.081812 40 H 7.130759 6.479306 7.590625 2.756805 5.632942 41 H 3.363415 5.279300 4.251852 3.182749 4.521279 42 H 3.383811 7.968647 4.847226 6.933354 6.052420 43 H 2.132497 7.987043 4.103281 6.554115 4.562711 44 H 2.800013 5.158782 2.677967 3.644748 2.561299 45 H 4.098947 4.602353 3.784049 2.559307 3.028770 46 H 4.242224 7.415054 6.258972 2.653794 3.060115 47 H 4.428844 8.596127 6.840305 3.881968 2.514163 48 H 3.069506 7.887985 5.750314 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292300 4.950951 2.470217 0.000000 41 H 8.221483 8.815215 10.099829 7.351937 5.456919 42 H 11.091022 12.233359 13.910169 11.583253 9.502998 43 H 9.723191 11.144961 13.113467 11.541367 9.239340 44 H 6.056323 7.087382 9.032869 8.286843 6.107808 45 H 4.864608 5.513153 7.318940 6.656129 4.598747 46 H 5.799015 6.885484 8.468973 6.399570 4.061877 47 H 5.351711 6.963010 8.869597 7.555395 5.164414 48 H 6.691915 8.110868 9.929646 8.105674 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974580 4.513873 0.000000 45 H 4.571389 7.186943 6.069495 1.770132 0.000000 46 H 3.490847 6.387296 6.050749 4.763302 4.411553 47 H 4.893552 6.870189 5.983266 4.909138 4.829103 48 H 3.557951 5.131629 4.544967 4.417825 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724518 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520320884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2934 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2622. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2808 2689. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000040 0.000000726 0.000000272 2 9 0.000000300 0.000001131 0.000000677 3 9 -0.000000324 0.000000400 -0.000000088 4 8 -0.000000159 -0.000000031 -0.000000120 5 7 0.000000537 -0.000000498 0.000000508 6 7 0.000000668 -0.000000414 0.000000333 7 7 0.000001378 -0.000000687 0.000000578 8 7 -0.000000295 0.000000092 -0.000000199 9 7 -0.000000599 -0.000002044 -0.000001242 10 6 0.000000883 -0.000000571 0.000000075 11 6 0.000000933 -0.000000002 0.000000520 12 6 0.000000489 0.000000199 0.000000398 13 6 0.000000061 0.000000345 0.000000155 14 6 -0.000000187 0.000000648 0.000000158 15 6 -0.000000611 0.000000825 -0.000000065 16 6 -0.000000010 0.000000396 0.000000099 17 6 -0.000000070 0.000000249 0.000000059 18 6 -0.000000193 -0.000000068 -0.000000097 19 6 -0.000000033 -0.000001986 -0.000000611 20 6 -0.000000201 -0.000000515 -0.000000374 21 6 -0.000000082 -0.000000682 -0.000000325 22 6 -0.000000319 -0.000001005 -0.000000456 23 6 -0.000000536 -0.000001245 -0.000000855 24 6 -0.000000474 -0.000001173 -0.000000979 25 6 -0.000000467 -0.000000736 -0.000000579 26 6 0.000000006 0.000000568 0.000000243 27 6 -0.000000196 0.000000408 0.000000061 28 6 -0.000000245 0.000000616 0.000000111 29 6 -0.000000026 0.000000948 0.000000369 30 6 0.000000143 0.000001131 0.000000535 31 6 0.000000284 0.000000871 0.000000429 32 1 0.000000923 -0.000001140 0.000000181 33 1 0.000000853 0.000000198 0.000000546 34 1 -0.000000162 -0.000000148 -0.000000159 35 1 -0.000000009 0.000000927 0.000000369 36 1 -0.000000054 0.000000255 0.000000072 37 1 0.000000078 -0.000000487 -0.000000152 38 1 -0.000000027 -0.000001218 -0.000000505 39 1 -0.000000624 -0.000001395 -0.000000934 40 1 -0.000000536 -0.000000647 -0.000000560 41 1 -0.000000278 0.000000088 -0.000000151 42 1 -0.000000059 0.000001102 0.000000401 43 1 0.000000269 0.000001418 0.000000729 44 1 0.000000669 0.000000448 0.000000602 45 1 0.000000514 0.000000079 0.000000312 46 1 -0.000000775 0.000000559 -0.000000268 47 1 -0.000000752 0.000001051 -0.000000074 48 1 -0.000000644 0.000001016 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000622 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 0.000000069 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -4.09D-11 DEPred=-4.32D-11 R= 9.47D-01 Trust test= 9.47D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.93801511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56158 0.43842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.743959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926437 6.673680 2 9 0 -1.989200 10.819247 2.821678 3 9 0 2.367818 9.375966 -0.054678 4 8 0 1.084454 8.418392 4.470088 5 7 0 1.125822 11.197557 5.089231 6 7 0 2.143320 10.918550 5.935463 7 7 0 2.702040 12.623185 4.566725 8 7 0 -0.492368 7.381519 6.489988 9 7 0 3.769356 4.254683 11.990037 10 6 0 3.060294 11.796707 5.583480 11 6 0 1.480124 12.213145 4.284114 12 6 0 -0.101827 10.427966 5.115945 13 6 0 -0.055081 9.191362 4.179759 14 6 0 -1.351213 8.339298 4.373915 15 6 0 -1.369013 7.117976 3.443997 16 6 0 -1.478382 7.879594 5.803378 17 6 0 -2.193863 7.228657 8.034178 18 6 0 -0.874550 7.012716 7.765494 19 6 0 2.985417 4.722479 11.278566 20 6 0 0.121008 6.429785 8.682256 21 6 0 -0.114466 6.371323 10.060173 22 6 0 0.818226 5.810009 10.914136 23 6 0 2.013896 5.301816 10.397213 24 6 0 2.264411 5.361833 9.023731 25 6 0 1.322465 5.922324 8.177952 26 6 0 0.069880 9.649344 2.730044 27 6 0 1.179053 9.294865 1.966312 28 6 0 1.283543 9.734263 0.658469 29 6 0 0.320778 10.524754 0.057933 30 6 0 -0.791026 10.885635 0.808386 31 6 0 -0.892841 10.445724 2.114713 32 1 0 4.018870 11.848104 6.080656 33 1 0 0.825011 12.618447 3.526640 34 1 0 0.912613 7.973331 5.323020 35 1 0 -2.207699 8.974835 4.140719 36 1 0 -2.744127 7.002861 8.934789 37 1 0 -1.027552 6.782091 10.475296 38 1 0 0.628891 5.770796 11.980386 39 1 0 3.191675 4.967637 8.624559 40 1 0 1.511218 5.963488 7.112502 41 1 0 1.954042 8.677401 2.399050 42 1 0 0.441163 10.847249 -0.969016 43 1 0 -1.579474 11.502599 0.394511 44 1 0 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6.332802 9.531499 4.986539 5.953586 18 C 2.540037 6.338252 8.789369 4.083298 5.355069 19 C 8.187407 11.551465 12.266980 7.976766 9.148365 20 C 3.984808 7.620152 9.490108 4.756589 6.054017 21 C 4.699681 8.700256 10.839734 6.072639 7.038544 22 C 6.072288 9.922801 11.637533 6.957032 7.940390 23 C 6.758193 10.190954 11.223457 6.760747 7.982675 24 C 6.291554 9.292041 9.926805 5.609858 7.129680 25 C 4.977349 7.977259 8.988694 4.476077 6.116122 26 C 5.273589 2.369995 3.620765 2.360584 3.012929 27 C 6.427571 3.618454 2.346091 2.654439 3.657280 28 C 7.590285 4.070320 1.346332 4.037275 4.668807 29 C 7.835932 3.614001 2.350057 4.948442 5.139525 30 C 6.923997 2.343793 3.605867 4.797163 4.700770 31 C 5.610634 1.356952 4.059869 3.683418 3.672603 32 H 8.042914 6.912046 6.817607 4.792457 3.126637 33 H 6.810457 3.413778 5.071467 4.312524 2.133332 34 H 4.118736 4.772469 5.744967 0.977292 3.239714 35 H 2.847546 2.278040 6.220741 3.355054 4.117345 36 H 2.453638 7.246023 10.610096 6.049406 6.881882 37 H 4.423390 8.706392 11.363850 6.572714 7.289928 38 H 6.768912 10.780686 12.683213 7.976332 8.785481 39 H 7.115218 9.734282 9.769405 5.797217 7.455078 40 H 4.919302 7.364950 7.984187 3.631946 5.624734 41 H 6.569798 4.507247 2.584567 2.261077 3.778123 42 H 8.867535 4.502978 2.590885 5.991413 6.106868 43 H 7.360231 2.554600 4.506157 5.763608 5.426976 44 H 4.183811 2.295734 6.144380 3.359278 2.073746 45 H 3.538293 3.824616 6.766958 2.722060 2.044132 46 H 4.193667 4.642427 5.468622 2.623062 5.181053 47 H 3.433589 4.388195 6.569998 3.939741 5.961103 48 H 4.592883 3.472050 4.882125 3.366873 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445777 6.432592 0.000000 9 N 9.149262 11.237284 7.628234 0.000000 10 C 1.317533 1.358382 5.739081 9.921133 0.000000 11 C 2.200627 1.319500 5.665793 11.311894 2.087752 12 C 2.439870 3.603096 3.364722 10.017417 3.477219 13 C 3.301309 4.419148 2.967137 9.999878 4.296955 14 C 4.615488 5.900654 2.476432 10.045378 5.733944 15 C 5.743540 6.938394 3.180569 10.374781 6.788717 16 C 4.729633 6.442585 1.300667 8.885578 5.999310 17 C 6.068861 8.068087 2.302819 7.749408 7.381001 18 C 5.264227 7.382511 1.381664 6.857068 6.567401 19 C 8.224912 10.370645 6.488141 1.157405 9.082088 20 C 5.637697 7.871309 2.467401 5.383580 6.858984 21 C 6.541262 8.786151 3.729548 4.825828 7.717168 22 C 7.255360 9.500408 4.874463 3.505107 8.323660 23 C 7.174375 9.384592 5.086544 2.591374 8.151722 24 C 6.358393 8.531333 4.254270 3.505655 7.340052 25 C 5.537584 7.736002 2.876126 4.827037 6.652798 26 C 4.023027 4.375545 4.426774 11.337370 4.657880 27 C 4.395489 4.489917 5.188273 11.514693 4.783533 28 C 5.476168 5.062852 6.534208 12.830023 5.627277 29 C 6.166205 5.513894 7.205030 13.913360 6.297180 30 C 5.907485 5.417167 6.681962 13.776644 6.201954 31 C 4.903057 4.865888 5.356562 12.553370 5.429988 32 H 2.098294 2.150995 6.361540 9.625128 1.081061 33 H 3.229553 2.145934 6.159734 12.257683 3.146797 34 H 3.250237 5.039362 1.919903 8.150978 4.393015 35 H 5.092200 6.131678 3.316637 10.936948 6.147867 36 H 6.943754 8.962631 3.345273 7.701461 8.240361 37 H 6.911932 9.107109 4.065515 5.629615 8.110902 38 H 8.082942 10.306092 5.830619 3.487293 9.118319 39 H 6.613899 8.678317 4.894426 3.488332 7.476739 40 H 5.132018 7.228458 2.532330 5.639996 6.226073 41 H 4.191037 4.563719 4.939636 10.716475 4.592870 42 H 7.111558 6.237784 8.277651 14.915625 7.120149 43 H 6.700929 6.082305 7.437737 14.683273 6.967018 44 H 3.266060 3.955208 4.073764 10.944563 4.121089 45 H 2.527287 4.182736 2.756290 9.189090 3.751287 46 H 5.641328 6.969569 3.005521 9.657279 6.671865 47 H 6.641896 7.926174 3.474324 10.554210 7.748347 48 H 6.090532 6.952417 4.187084 11.338853 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391006 1.551714 0.000000 14 C 4.799086 2.544427 1.563223 0.000000 15 C 5.897807 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976856 2.526392 1.506938 2.481673 17 C 7.239218 4.809187 4.825261 3.916772 4.665018 18 C 6.686475 4.391030 4.274988 3.672851 4.350967 19 C 10.358491 8.947713 8.922365 8.919750 9.277927 20 C 7.391758 5.362245 5.284863 4.937152 5.489364 21 C 8.368540 6.395460 6.521917 6.142963 6.775334 22 C 9.240966 7.469340 7.586042 7.340180 7.892893 23 C 9.242367 7.658034 7.620102 7.538591 7.942904 24 C 8.367768 6.821699 6.596165 6.599910 6.886162 25 C 7.400085 5.630747 5.345072 5.240326 5.575300 26 C 3.313155 2.515602 1.525463 2.537329 2.997994 27 C 3.738878 3.583958 2.536365 3.621036 3.662654 28 C 4.396453 4.719063 3.806066 4.763655 4.651900 29 C 4.696313 5.076558 4.348408 5.118542 5.091852 30 C 4.359024 4.386287 3.844260 4.417085 4.634195 31 C 3.668929 3.103773 2.557281 3.122680 3.614920 32 H 3.131461 4.464034 5.221950 6.637957 7.639068 33 H 1.080374 2.860616 3.598061 4.874930 5.922479 34 H 4.401979 2.664057 1.930563 2.481862 3.077040 35 H 4.909913 2.738129 2.163833 1.091722 2.153310 36 H 8.162116 5.770327 5.884795 4.952559 5.661535 37 H 8.609037 6.547673 6.810585 6.305275 7.047593 38 H 10.072788 8.327288 8.545049 8.269002 8.869974 39 H 8.617787 7.278237 6.938121 7.076292 7.229251 40 H 6.859953 5.149730 4.633944 4.619289 4.804841 41 H 4.034793 3.830482 2.733434 3.865116 3.816598 42 H 5.526345 6.123511 5.431217 6.168415 6.054659 43 H 4.999502 5.062629 4.689744 5.088638 5.344958 44 H 2.720263 1.089659 2.184910 2.813079 4.225134 45 H 3.297632 1.089279 2.176736 2.737721 4.183440 46 H 6.079776 4.222640 2.784074 2.169349 1.091280 47 H 6.848219 4.710745 3.511995 2.171219 1.091845 48 H 5.884003 4.244479 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418947 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288420 6.767347 27 C 4.877297 7.243257 6.561707 10.530324 7.377807 28 C 6.126836 8.530621 7.910372 11.865952 8.755124 29 C 6.576016 8.989336 8.553930 12.910046 9.549220 30 C 5.870152 8.219094 7.962903 12.722841 9.093086 31 C 4.531460 6.861651 6.611899 11.479226 7.764552 32 H 6.785701 7.984584 7.082740 8.880362 7.163785 33 H 5.739851 7.647309 7.230533 11.274130 8.085513 34 H 2.440572 4.189882 3.175282 7.094582 3.780693 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742035 2.723898 4.581611 2.158310 38 H 6.858794 5.066147 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631904 2.673275 3.401501 40 H 3.784570 4.022158 2.686850 4.590148 2.148079 41 H 4.899743 7.145533 6.290535 9.775017 6.920294 42 H 7.639172 10.054605 9.629456 13.928004 10.619017 43 H 6.510931 8.775453 8.659524 13.611426 9.864673 44 H 3.387569 5.160662 5.010436 9.858836 6.122927 45 H 2.569592 3.956135 3.547226 8.105873 4.479196 46 H 2.769332 4.791464 4.198189 8.597376 5.102176 47 H 2.685132 4.464752 4.392196 9.447973 5.588144 48 H 3.436934 5.698755 5.407203 10.257763 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070825 9.025833 7.925226 6.718583 27 C 8.702348 9.609264 9.365974 8.151926 7.069588 28 C 10.082451 10.990677 10.724883 9.489881 8.430600 29 C 10.839060 11.846240 11.706683 10.527059 9.387249 30 C 10.316603 11.422690 11.445183 10.360500 9.133007 31 C 8.963088 10.091950 10.173923 9.140498 7.882360 32 H 7.931970 8.370498 8.093606 7.335634 6.839891 33 H 9.088246 10.046390 10.106992 9.216741 8.168245 34 H 5.105090 5.995786 5.839285 4.726789 3.539103 35 H 6.797046 8.065453 8.393846 7.543034 6.170830 36 H 2.929240 4.246301 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263748 9.056418 8.681518 7.414561 6.433122 42 H 11.915773 12.912214 12.744272 11.544220 10.425863 43 H 11.040890 12.199059 12.305123 11.267115 10.007131 44 H 7.076820 8.229031 8.539981 7.771985 6.543494 45 H 5.409928 6.503108 6.797982 6.086277 4.904955 46 H 6.455293 7.444998 7.325324 6.172290 4.940629 47 H 6.782594 7.941478 8.097265 7.135691 5.821637 48 H 7.837341 8.942419 8.944943 7.838014 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626337 5.613503 6.430431 7.190294 7.201269 33 H 3.165495 3.688654 4.093308 4.082858 3.605984 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094210 36 H 7.308992 8.318911 9.601049 10.029753 9.215691 37 H 8.331532 9.142534 10.508404 11.151097 10.504483 38 H 10.046116 10.630306 12.013469 12.839000 12.368966 39 H 8.149190 8.191935 9.477356 10.607105 10.581927 40 H 5.904992 6.139354 7.478310 8.484647 8.322844 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987978 4.920352 4.975471 4.040172 45 H 3.461001 4.488555 5.708033 6.129181 5.423433 46 H 3.319638 3.649065 4.727846 5.433578 5.217387 47 H 4.007875 4.724284 5.633889 5.957078 5.405069 48 H 2.671968 3.194763 3.927383 4.236567 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466860 0.000000 33 H 3.108903 4.161388 0.000000 34 H 4.434594 5.023615 4.981140 0.000000 35 H 2.827908 7.126653 4.780202 3.483848 0.000000 36 H 7.860916 8.795487 8.574475 5.230530 5.211482 37 H 9.129058 8.393076 9.261687 5.632872 6.806449 38 H 11.022800 9.123181 10.880928 7.017990 8.931545 39 H 9.437734 7.382176 9.493407 5.012832 8.081814 40 H 7.130767 6.479331 7.590636 2.756817 5.632943 41 H 3.363415 5.279308 4.251825 3.182749 4.521280 42 H 3.383811 7.968662 4.847207 6.933353 6.052421 43 H 2.132497 7.987056 4.103279 6.554115 4.562711 44 H 2.800012 5.158781 2.677974 3.644751 2.561303 45 H 4.098946 4.602350 3.784052 2.559312 3.028769 46 H 4.242225 7.415054 6.258960 2.653790 3.060115 47 H 4.428843 8.596127 6.840300 3.881965 2.514162 48 H 3.069506 7.887988 5.750304 3.754779 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708598 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815206 10.099821 7.351942 5.456927 42 H 11.091021 12.233352 13.910163 11.583257 9.503003 43 H 9.723189 11.144956 13.113464 11.541373 9.239346 44 H 6.056320 7.087377 9.032868 8.286862 6.107828 45 H 4.864599 5.513142 7.318937 6.656152 4.598772 46 H 5.799019 6.885484 8.468969 6.399555 4.061862 47 H 5.351719 6.963015 8.869597 7.555379 5.164397 48 H 6.691919 8.110868 9.929644 8.105663 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974577 4.513871 0.000000 45 H 4.571389 7.186941 6.069494 1.770132 0.000000 46 H 3.490849 6.387298 6.050750 4.763304 4.411554 47 H 4.893553 6.870190 5.983266 4.909141 4.829103 48 H 3.557951 5.131631 4.544968 4.417827 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724518 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522288950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000153 0.000000711 0.000000293 2 9 0.000000385 0.000001120 0.000000644 3 9 -0.000000308 0.000000380 -0.000000117 4 8 -0.000000094 -0.000000089 -0.000000122 5 7 0.000000991 -0.000000044 0.000000271 6 7 0.000000665 -0.000000591 0.000000200 7 7 0.000001034 -0.000000456 0.000000323 8 7 -0.000000273 0.000000119 -0.000000132 9 7 -0.000000470 -0.000002097 -0.000001126 10 6 0.000000986 -0.000000931 0.000000404 11 6 0.000000453 -0.000000130 0.000000672 12 6 0.000000579 0.000000219 0.000000311 13 6 -0.000000054 0.000000278 0.000000177 14 6 -0.000000121 0.000000733 0.000000122 15 6 -0.000000683 0.000000822 -0.000000061 16 6 0.000000078 0.000000371 0.000000110 17 6 -0.000000029 0.000000244 0.000000014 18 6 -0.000000176 -0.000000104 -0.000000021 19 6 -0.000000469 -0.000001759 -0.000000987 20 6 -0.000000253 -0.000000494 -0.000000396 21 6 -0.000000096 -0.000000696 -0.000000368 22 6 -0.000000199 -0.000001091 -0.000000539 23 6 -0.000000315 -0.000001346 -0.000000765 24 6 -0.000000495 -0.000001141 -0.000000769 25 6 -0.000000442 -0.000000733 -0.000000528 26 6 0.000000046 0.000000570 0.000000201 27 6 -0.000000134 0.000000360 0.000000041 28 6 -0.000000280 0.000000597 0.000000195 29 6 0.000000011 0.000000959 0.000000299 30 6 0.000000146 0.000001143 0.000000558 31 6 0.000000114 0.000000943 0.000000479 32 1 0.000001056 -0.000001138 0.000000185 33 1 0.000001000 0.000000227 0.000000740 34 1 -0.000000173 -0.000000128 -0.000000144 35 1 -0.000000022 0.000000962 0.000000374 36 1 -0.000000057 0.000000249 0.000000063 37 1 0.000000067 -0.000000529 -0.000000139 38 1 -0.000000065 -0.000001241 -0.000000502 39 1 -0.000000632 -0.000001344 -0.000000940 40 1 -0.000000500 -0.000000624 -0.000000575 41 1 -0.000000309 0.000000093 -0.000000165 42 1 -0.000000061 0.000001104 0.000000401 43 1 0.000000269 0.000001431 0.000000741 44 1 0.000000634 0.000000444 0.000000576 45 1 0.000000478 0.000000034 0.000000357 46 1 -0.000000739 0.000000550 -0.000000257 47 1 -0.000000751 0.000001044 -0.000000071 48 1 -0.000000639 0.000000999 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000053 Search for a local minimum. Step number 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= -2.36D-11 DEPred=-1.74D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.19121320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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D116 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.828655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926432 6.673678 2 9 0 -1.989197 10.819249 2.821680 3 9 0 2.367816 9.375964 -0.054680 4 8 0 1.084454 8.418389 4.470087 5 7 0 1.125825 11.197556 5.089230 6 7 0 2.143327 10.918547 5.935456 7 7 0 2.702039 12.623186 4.566720 8 7 0 -0.492368 7.381521 6.489989 9 7 0 3.769355 4.254686 11.990041 10 6 0 3.060299 11.796705 5.583470 11 6 0 1.480121 12.213148 4.284115 12 6 0 -0.101824 10.427964 5.115946 13 6 0 -0.055080 9.191361 4.179760 14 6 0 -1.351213 8.339299 4.373916 15 6 0 -1.369016 7.117978 3.443997 16 6 0 -1.478382 7.879593 5.803378 17 6 0 -2.193864 7.228652 8.034177 18 6 0 -0.874551 7.012715 7.765495 19 6 0 2.985416 4.722481 11.278569 20 6 0 0.121007 6.429785 8.682256 21 6 0 -0.114471 6.371317 10.060173 22 6 0 0.818221 5.810004 10.914137 23 6 0 2.013895 5.301818 10.397215 24 6 0 2.264413 5.361841 9.023734 25 6 0 1.322468 5.922330 8.177955 26 6 0 0.069880 9.649344 2.730044 27 6 0 1.179052 9.294864 1.966312 28 6 0 1.283542 9.734262 0.658469 29 6 0 0.320778 10.524755 0.057934 30 6 0 -0.791025 10.885637 0.808388 31 6 0 -0.892840 10.445726 2.114714 32 1 0 4.018878 11.848100 6.080641 33 1 0 0.825004 12.618453 3.526647 34 1 0 0.912614 7.973330 5.323019 35 1 0 -2.207698 8.974838 4.140721 36 1 0 -2.744130 7.002853 8.934786 37 1 0 -1.027559 6.782079 10.475295 38 1 0 0.628883 5.770786 11.980386 39 1 0 3.191681 4.967650 8.624564 40 1 0 1.511223 5.963499 7.112505 41 1 0 1.954041 8.677399 2.399048 42 1 0 0.441163 10.847250 -0.969016 43 1 0 -1.579472 11.502602 0.394514 44 1 0 -0.929765 11.081050 4.841447 45 1 0 -0.239975 10.104705 6.146939 46 1 0 -0.486916 6.499192 3.616900 47 1 0 -2.260023 6.514179 3.627463 48 1 0 -1.377305 7.427936 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482042 3.871467 5.596477 2.847599 0.000000 6 N 5.977170 5.175250 6.189643 3.085338 1.352499 7 N 7.665674 5.320437 5.658047 4.506245 2.188582 8 N 2.551362 5.245471 7.415602 2.764321 4.375249 9 N 9.342020 12.661487 13.163096 9.005266 10.139669 10 C 7.254628 5.837835 6.174808 4.068981 2.084573 11 C 6.630349 4.014703 5.259540 3.819861 1.343563 12 C 4.117895 2.996487 5.825907 2.421318 1.449174 13 C 4.045197 2.869706 4.882108 1.407236 2.499298 14 C 2.847116 2.994431 5.875229 2.438848 3.849289 15 C 3.697774 3.804118 5.594923 2.960312 5.057073 16 C 1.734565 4.218179 7.165836 2.938724 4.277941 17 C 1.718387 6.332804 9.531499 4.986540 5.953591 18 C 2.540037 6.338253 8.789370 4.083299 5.355071 19 C 8.187407 11.551465 12.266983 7.976767 9.148366 20 C 3.984808 7.620152 9.490109 4.756590 6.054018 21 C 4.699681 8.700258 10.839737 6.072642 7.038551 22 C 6.072288 9.922802 11.637537 6.957035 7.940395 23 C 6.758193 10.190953 11.223459 6.760749 7.982675 24 C 6.291554 9.292039 9.926806 5.609857 7.129676 25 C 4.977350 7.977257 8.988694 4.476075 6.116118 26 C 5.273590 2.369995 3.620765 2.360584 3.012928 27 C 6.427571 3.618454 2.346091 2.654439 3.657279 28 C 7.590286 4.070320 1.346332 4.037275 4.668806 29 C 7.835932 3.614001 2.350057 4.948442 5.139524 30 C 6.923998 2.343793 3.605867 4.797163 4.700768 31 C 5.610635 1.356952 4.059869 3.683418 3.672601 32 H 8.042924 6.912042 6.817596 4.792457 3.126637 33 H 6.810458 3.413773 5.071480 4.312532 2.133332 34 H 4.118737 4.772470 5.744967 0.977292 3.239715 35 H 2.847546 2.278040 6.220741 3.355054 4.117344 36 H 2.453638 7.246025 10.610097 6.049408 6.881888 37 H 4.423389 8.706395 11.363854 6.572719 7.289938 38 H 6.768911 10.780687 12.683217 7.976336 8.785489 39 H 7.115218 9.734279 9.769405 5.797214 7.455071 40 H 4.919303 7.364947 7.984185 3.631941 5.624725 41 H 6.569799 4.507247 2.584567 2.261077 3.778123 42 H 8.867536 4.502978 2.590885 5.991413 6.106867 43 H 7.360232 2.554600 4.506157 5.763608 5.426974 44 H 4.183813 2.295734 6.144381 3.359278 2.073745 45 H 3.538300 3.824618 6.766957 2.722059 2.044133 46 H 4.193664 4.642426 5.468621 2.623062 5.181054 47 H 3.433583 4.388196 6.569999 3.939741 5.961103 48 H 4.592880 3.472050 4.882126 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445779 6.432593 0.000000 9 N 9.149263 11.237288 7.628234 0.000000 10 C 1.317533 1.358382 5.739083 9.921137 0.000000 11 C 2.200627 1.319500 5.665794 11.311896 2.087752 12 C 2.439871 3.603095 3.364720 10.017414 3.477219 13 C 3.301308 4.419148 2.967137 9.999878 4.296954 14 C 4.615489 5.900654 2.476432 10.045379 5.733944 15 C 5.743540 6.938395 3.180571 10.374785 6.788716 16 C 4.729636 6.442586 1.300667 8.885578 5.999313 17 C 6.068870 8.068093 2.302819 7.749408 7.381010 18 C 5.264233 7.382516 1.381664 6.857068 6.567407 19 C 8.224914 10.370649 6.488141 1.157405 9.082093 20 C 5.637701 7.871314 2.467401 5.383580 6.858990 21 C 6.541273 8.786161 3.729548 4.825828 7.717181 22 C 7.255370 9.500417 4.874463 3.505107 8.323672 23 C 7.174378 9.384596 5.086545 2.591374 8.151728 24 C 6.358389 8.531332 4.254270 3.505655 7.340050 25 C 5.537581 7.736001 2.876125 4.827037 6.652796 26 C 4.023024 4.375543 4.426774 11.337371 4.657875 27 C 4.395484 4.489916 5.188274 11.514695 4.783527 28 C 5.476162 5.062849 6.534208 12.830025 5.627270 29 C 6.166200 5.513889 7.205030 13.913361 6.297173 30 C 5.907481 5.417161 6.681962 13.776645 6.201948 31 C 4.903053 4.865883 5.356562 12.553370 5.429983 32 H 2.098294 2.150995 6.361543 9.625134 1.081061 33 H 3.229553 2.145934 6.159734 12.257685 3.146797 34 H 3.250237 5.039365 1.919904 8.150979 4.393016 35 H 5.092200 6.131675 3.316637 10.936948 6.147866 36 H 6.943765 8.962639 3.345273 7.701460 8.240372 37 H 6.911948 9.107123 4.065516 5.629615 8.110920 38 H 8.082955 10.306105 5.830620 3.487294 9.118334 39 H 6.613890 8.678311 4.894426 3.488332 7.476732 40 H 5.132008 7.228451 2.532329 5.639996 6.226065 41 H 4.191033 4.563720 4.939637 10.716477 4.592866 42 H 7.111552 6.237779 8.277651 14.915626 7.120141 43 H 6.700924 6.082298 7.437737 14.683273 6.967011 44 H 3.266061 3.955207 4.073760 10.944558 4.121089 45 H 2.527289 4.182736 2.756287 9.189085 3.751289 46 H 5.641328 6.969570 3.005524 9.657284 6.671865 47 H 6.641896 7.926174 3.474326 10.554214 7.748347 48 H 6.090531 6.952417 4.187086 11.338857 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391008 1.551714 0.000000 14 C 4.799086 2.544426 1.563223 0.000000 15 C 5.897809 3.918826 2.562556 1.535152 0.000000 16 C 5.462655 2.976856 2.526393 1.506938 2.481673 17 C 7.239222 4.809190 4.825262 3.916772 4.665016 18 C 6.686478 4.391030 4.274988 3.672851 4.350967 19 C 10.358494 8.947710 8.922365 8.919750 9.277931 20 C 7.391761 5.362244 5.284864 4.937152 5.489366 21 C 8.368546 6.395462 6.521920 6.142963 6.775335 22 C 9.240971 7.469341 7.586044 7.340181 7.892895 23 C 9.242369 7.658032 7.620102 7.538592 7.942906 24 C 8.367766 6.821693 6.596163 6.599910 6.886167 25 C 7.400083 5.630741 5.345069 5.240326 5.575304 26 C 3.313157 2.515603 1.525463 2.537329 2.997994 27 C 3.738883 3.583958 2.536365 3.621036 3.662655 28 C 4.396457 4.719063 3.806066 4.763655 4.651901 29 C 4.696314 5.076558 4.348409 5.118542 5.091852 30 C 4.359022 4.386287 3.844260 4.417085 4.634195 31 C 3.668927 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464034 5.221948 6.637956 7.639067 33 H 1.080374 2.860616 3.598064 4.874931 5.922482 34 H 4.401982 2.664056 1.930563 2.481863 3.077042 35 H 4.909911 2.738128 2.163833 1.091722 2.153310 36 H 8.162120 5.770330 5.884797 4.952559 5.661533 37 H 8.609046 6.547678 6.810588 6.305276 7.047593 38 H 10.072796 8.327291 8.545051 8.269003 8.869975 39 H 8.617783 7.278229 6.938118 7.076292 7.229256 40 H 6.859947 5.149721 4.633940 4.619290 4.804847 41 H 4.034799 3.830482 2.733434 3.865116 3.816598 42 H 5.526346 6.123511 5.431217 6.168416 6.054660 43 H 4.999499 5.062629 4.689744 5.088638 5.344958 44 H 2.720260 1.089659 2.184909 2.813077 4.225133 45 H 3.297631 1.089279 2.176736 2.737722 4.183440 46 H 6.079779 4.222640 2.784074 2.169349 1.091280 47 H 6.848220 4.710745 3.511995 2.171219 1.091845 48 H 5.884005 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418947 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761902 10.288421 6.767348 27 C 4.877297 7.243258 6.561708 10.530326 7.377808 28 C 6.126836 8.530622 7.910373 11.865954 8.755126 29 C 6.576016 8.989337 8.553930 12.910048 9.549221 30 C 5.870152 8.219095 7.962904 12.722841 9.093087 31 C 4.531461 6.861652 6.611899 11.479226 7.764552 32 H 6.785704 7.984596 7.082748 8.880369 7.163793 33 H 5.739851 7.647310 7.230534 11.274132 8.085514 34 H 2.440572 4.189884 3.175283 7.094582 3.780694 35 H 2.120352 4.267125 4.331997 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742034 2.723898 4.581611 2.158310 38 H 6.858794 5.066147 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673275 3.401501 40 H 3.784570 4.022159 2.686851 4.590148 2.148079 41 H 4.899744 7.145534 6.290537 9.775019 6.920295 42 H 7.639173 10.054606 9.629456 13.928006 10.619018 43 H 6.510932 8.775453 8.659524 13.611426 9.864674 44 H 3.387567 5.160662 5.010434 9.858832 6.122924 45 H 2.569593 3.956139 3.547226 8.105869 4.479194 46 H 2.769332 4.791463 4.198190 8.597381 5.102178 47 H 2.685131 4.464748 4.392195 9.447976 5.588145 48 H 3.436934 5.698754 5.407204 10.257766 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025834 7.925225 6.718582 27 C 8.702351 9.609267 9.365976 8.151925 7.069587 28 C 10.082454 10.990680 10.724885 9.489881 8.430600 29 C 10.839062 11.846243 11.706684 10.527059 9.387249 30 C 10.316605 11.422692 11.445183 10.360499 9.133005 31 C 8.963090 10.091951 10.173923 9.140497 7.882359 32 H 7.931986 8.370513 8.093613 7.335632 6.839890 33 H 9.088250 10.046394 10.106993 9.216740 8.168243 34 H 5.105093 5.995789 5.839286 4.726788 3.539101 35 H 6.797046 8.065453 8.393846 7.543033 6.170830 36 H 2.929239 4.246300 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263751 9.056422 8.681521 7.414561 6.433121 42 H 11.915776 12.912216 12.744273 11.544220 10.425863 43 H 11.040892 12.199061 12.305123 11.267114 10.007130 44 H 7.076820 8.229030 8.539977 7.771978 6.543487 45 H 5.409930 6.503108 6.797978 6.086269 4.904948 46 H 6.455295 7.445000 7.325328 6.172296 4.940634 47 H 6.782593 7.941478 8.097268 7.135696 5.821642 48 H 7.837341 8.942421 8.944946 7.838018 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626331 5.613495 6.430421 7.190284 7.201260 33 H 3.165501 3.688664 4.093319 4.082865 3.605986 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046245 4.094210 36 H 7.308993 8.318912 9.601050 10.029754 9.215692 37 H 8.331535 9.142539 10.508408 11.151100 10.504486 38 H 10.046119 10.630310 12.013473 12.839003 12.368968 39 H 8.149188 8.191934 9.477355 10.607104 10.581925 40 H 5.904988 6.139352 7.478308 8.484645 8.322841 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987979 4.920353 4.975472 4.040174 45 H 3.461001 4.488555 5.708032 6.129182 5.423434 46 H 3.319638 3.649065 4.727845 5.433578 5.217387 47 H 4.007876 4.724285 5.633890 5.957079 5.405070 48 H 2.671968 3.194764 3.927384 4.236568 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466853 0.000000 33 H 3.108904 4.161388 0.000000 34 H 4.434594 5.023615 4.981145 0.000000 35 H 2.827909 7.126652 4.780199 3.483848 0.000000 36 H 7.860918 8.795501 8.574477 5.230532 5.211482 37 H 9.129061 8.393097 9.261693 5.632876 6.806449 38 H 11.022802 9.123201 10.880933 7.017993 8.931545 39 H 9.437731 7.382168 9.493404 5.012829 8.081813 40 H 7.130764 6.479321 7.590632 2.756812 5.632943 41 H 3.363415 5.279301 4.251837 3.182749 4.521280 42 H 3.383811 7.968651 4.847214 6.933353 6.052421 43 H 2.132497 7.987048 4.103278 6.554115 4.562711 44 H 2.800013 5.158782 2.677970 3.644749 2.561300 45 H 4.098947 4.602352 3.784051 2.559309 3.028770 46 H 4.242224 7.415053 6.258965 2.653792 3.060115 47 H 4.428844 8.596126 6.840301 3.881966 2.514163 48 H 3.069506 7.887986 5.750308 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815210 10.099825 7.351941 5.456924 42 H 11.091022 12.233356 13.910166 11.583256 9.503002 43 H 9.723190 11.144958 13.113466 11.541371 9.239344 44 H 6.056321 7.087380 9.032869 8.286854 6.107819 45 H 4.864604 5.513148 7.318939 6.656142 4.598761 46 H 5.799017 6.885484 8.468971 6.399562 4.061870 47 H 5.351714 6.963012 8.869596 7.555386 5.164405 48 H 6.691917 8.110868 9.929645 8.105668 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974579 4.513873 0.000000 45 H 4.571389 7.186942 6.069495 1.770132 0.000000 46 H 3.490849 6.387297 6.050750 4.763303 4.411554 47 H 4.893553 6.870191 5.983266 4.909140 4.829103 48 H 3.557952 5.131631 4.544968 4.417826 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520908422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2074 1020. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 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 -0.000000132 0.000000758 0.000000293 2 9 0.000000391 0.000001091 0.000000647 3 9 -0.000000344 0.000000404 -0.000000079 4 8 -0.000000112 -0.000000032 -0.000000097 5 7 0.000000921 0.000000163 0.000000427 6 7 0.000000622 -0.000000660 0.000000027 7 7 0.000000922 -0.000000186 0.000000369 8 7 -0.000000220 -0.000000026 -0.000000020 9 7 -0.000000486 -0.000002104 -0.000001143 10 6 0.000000972 -0.000001002 0.000000554 11 6 0.000000681 -0.000000538 0.000000395 12 6 0.000000565 0.000000297 0.000000390 13 6 0.000000033 0.000000284 0.000000164 14 6 -0.000000171 0.000000707 0.000000088 15 6 -0.000000631 0.000000820 -0.000000068 16 6 -0.000000067 0.000000398 0.000000087 17 6 0.000000007 0.000000256 0.000000034 18 6 -0.000000134 -0.000000073 -0.000000126 19 6 -0.000000359 -0.000001803 -0.000000889 20 6 -0.000000254 -0.000000499 -0.000000348 21 6 -0.000000101 -0.000000638 -0.000000438 22 6 -0.000000250 -0.000001028 -0.000000485 23 6 -0.000000336 -0.000001345 -0.000000783 24 6 -0.000000480 -0.000001194 -0.000000861 25 6 -0.000000522 -0.000000735 -0.000000542 26 6 0.000000037 0.000000556 0.000000207 27 6 -0.000000148 0.000000382 0.000000041 28 6 -0.000000202 0.000000576 0.000000145 29 6 -0.000000018 0.000000952 0.000000331 30 6 0.000000141 0.000001133 0.000000532 31 6 0.000000095 0.000000955 0.000000515 32 1 0.000001054 -0.000001096 0.000000209 33 1 0.000001024 0.000000188 0.000000727 34 1 -0.000000178 -0.000000142 -0.000000157 35 1 -0.000000027 0.000000952 0.000000359 36 1 -0.000000047 0.000000267 0.000000064 37 1 0.000000099 -0.000000496 -0.000000145 38 1 -0.000000037 -0.000001215 -0.000000485 39 1 -0.000000644 -0.000001384 -0.000000934 40 1 -0.000000526 -0.000000649 -0.000000566 41 1 -0.000000300 0.000000097 -0.000000157 42 1 -0.000000056 0.000001105 0.000000394 43 1 0.000000272 0.000001421 0.000000736 44 1 0.000000620 0.000000445 0.000000575 45 1 0.000000480 0.000000020 0.000000347 46 1 -0.000000750 0.000000551 -0.000000257 47 1 -0.000000761 0.000001049 -0.000000067 48 1 -0.000000640 0.000001018 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000063 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -5.91D-12 DEPred=-7.83D-12 R= 7.55D-01 Trust test= 7.55D-01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.96685086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45791 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A61 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 0.00001 0.00001 1.27114 D6 -0.83631 0.00000 0.00000 0.00001 0.00001 -0.83630 D7 -2.93514 -0.00000 0.00000 0.00001 0.00001 -2.93512 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00001 0.00001 3.11825 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 -0.00001 -0.00001 -3.11614 D13 0.03453 -0.00000 0.00000 -0.00000 -0.00000 0.03453 D14 -1.55923 -0.00000 0.00000 -0.00001 -0.00001 -1.55924 D15 2.58160 -0.00000 0.00000 -0.00002 -0.00002 2.58159 D16 0.54198 -0.00000 0.00000 -0.00002 -0.00002 0.54197 D17 1.55269 -0.00000 0.00000 -0.00001 -0.00001 1.55268 D18 -0.58966 -0.00000 0.00000 -0.00001 -0.00001 -0.58968 D19 -2.62928 0.00000 0.00000 -0.00001 -0.00001 -2.62930 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D26 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01303 -0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92707 0.00000 0.00000 -0.00001 -0.00001 0.92707 D31 3.04216 0.00000 0.00000 -0.00001 -0.00001 3.04215 D32 -1.12244 -0.00000 0.00000 -0.00001 -0.00001 -1.12245 D33 3.05283 0.00000 0.00000 -0.00000 -0.00000 3.05282 D34 -1.11527 0.00000 0.00000 -0.00000 -0.00000 -1.11528 D35 1.00331 0.00000 0.00000 -0.00000 -0.00000 1.00331 D36 -1.14007 -0.00000 0.00000 -0.00000 -0.00000 -1.14007 D37 0.97502 -0.00000 0.00000 -0.00000 -0.00000 0.97502 D38 3.09360 -0.00000 0.00000 -0.00000 -0.00000 3.09360 D39 -1.05515 -0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07473 0.00000 0.00000 0.00000 0.00000 1.07474 D41 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D42 3.11858 -0.00000 0.00000 0.00000 0.00000 3.11858 D43 -1.03473 0.00000 0.00000 0.00000 0.00000 -1.03473 D44 1.03071 -0.00000 0.00000 0.00000 0.00000 1.03071 D45 1.00837 0.00000 0.00000 0.00000 0.00000 1.00837 D46 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D47 -1.07950 -0.00000 0.00000 0.00000 0.00000 -1.07949 D48 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D49 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 D51 -1.05848 0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10667 -0.00000 0.00000 0.00000 0.00000 -2.10667 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00366 -0.00000 0.00000 0.00000 0.00000 1.00366 D55 3.09771 -0.00000 0.00000 0.00000 0.00000 3.09771 D56 -1.09495 -0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14035 0.00000 0.00000 0.00000 0.00000 -1.14034 D58 0.95370 0.00000 0.00000 0.00001 0.00001 0.95371 D59 3.04423 0.00000 0.00000 0.00000 0.00000 3.04424 D60 3.08028 -0.00000 0.00000 0.00000 0.00000 3.08028 D61 -1.10885 -0.00000 0.00000 0.00000 0.00000 -1.10885 D62 0.98167 -0.00000 0.00000 0.00000 0.00000 0.98168 D63 2.38674 -0.00000 0.00000 -0.00003 -0.00003 2.38671 D64 -0.78621 -0.00000 0.00000 -0.00003 -0.00003 -0.78623 D65 -1.74355 -0.00000 0.00000 -0.00003 -0.00003 -1.74359 D66 1.36668 -0.00000 0.00000 -0.00003 -0.00003 1.36666 D67 0.32601 -0.00000 0.00000 -0.00003 -0.00003 0.32598 D68 -2.84694 -0.00000 0.00000 -0.00002 -0.00002 -2.84696 D69 -0.01249 0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D71 3.10688 0.00000 0.00000 -0.00000 -0.00000 3.10688 D72 -0.02172 0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84398 -0.00000 0.00000 -0.00002 -0.00002 2.84396 D74 -0.29930 -0.00000 0.00000 -0.00002 -0.00002 -0.29932 D75 -0.31125 -0.00000 0.00000 -0.00002 -0.00002 -0.31127 D76 2.82865 -0.00000 0.00000 -0.00002 -0.00002 2.82864 D77 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D78 -0.02951 -0.00000 0.00000 -0.00000 -0.00000 -0.02951 D79 -0.01027 0.00000 0.00000 -0.00000 -0.00000 -0.01027 D80 3.11375 -0.00000 0.00000 -0.00000 -0.00000 3.11375 D81 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D82 0.00082 -0.00000 0.00000 0.00000 0.00000 0.00082 D83 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D84 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11766 -0.00000 0.00000 0.00000 0.00000 -3.11766 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D92 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D99 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D100 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.942960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926467 6.673690 2 9 0 -1.989206 10.819233 2.821670 3 9 0 2.367828 9.375975 -0.054672 4 8 0 1.084458 8.418404 4.470095 5 7 0 1.125809 11.197567 5.089232 6 7 0 2.143299 10.918572 5.935477 7 7 0 2.702024 12.623199 4.566732 8 7 0 -0.492367 7.381512 6.489985 9 7 0 3.769350 4.254649 11.990023 10 6 0 3.060272 11.796732 5.583498 11 6 0 1.480114 12.213150 4.284110 12 6 0 -0.101837 10.427971 5.115941 13 6 0 -0.055081 9.191365 4.179760 14 6 0 -1.351208 8.339292 4.373914 15 6 0 -1.368995 7.117967 3.444001 16 6 0 -1.478379 7.879596 5.803378 17 6 0 -2.193853 7.228686 8.034188 18 6 0 -0.874546 7.012724 7.765496 19 6 0 2.985412 4.722452 11.278555 20 6 0 0.121010 6.429784 8.682254 21 6 0 -0.114448 6.371350 10.060175 22 6 0 0.818242 5.810028 10.914136 23 6 0 2.013894 5.301799 10.397205 24 6 0 2.264392 5.361787 9.023718 25 6 0 1.322448 5.922286 8.177944 26 6 0 0.069881 9.649344 2.730044 27 6 0 1.179058 9.294870 1.966315 28 6 0 1.283549 9.734266 0.658472 29 6 0 0.320781 10.524750 0.057932 30 6 0 -0.791028 10.885626 0.808381 31 6 0 -0.892844 10.445717 2.114708 32 1 0 4.018842 11.848138 6.080684 33 1 0 0.825008 12.618441 3.526625 34 1 0 0.912615 7.973336 5.323022 35 1 0 -2.207698 8.974823 4.140710 36 1 0 -2.744115 7.002903 8.934804 37 1 0 -1.027519 6.782147 10.475303 38 1 0 0.628921 5.770837 11.980388 39 1 0 3.191642 4.967562 8.624542 40 1 0 1.511187 5.963430 7.112490 41 1 0 1.954050 8.677412 2.399056 42 1 0 0.441167 10.847243 -0.969018 43 1 0 -1.579478 11.502584 0.394502 44 1 0 -0.929780 11.081052 4.841437 45 1 0 -0.239991 10.104714 6.146935 46 1 0 -0.486893 6.499187 3.616914 47 1 0 -2.260000 6.514163 3.627462 48 1 0 -1.377277 7.427921 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917724 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647793 4.234230 4.799739 0.000000 5 N 5.482010 3.871472 5.596477 2.847593 0.000000 6 N 5.977130 5.175255 6.189661 3.085341 1.352499 7 N 7.665641 5.320449 5.658050 4.506236 2.188581 8 N 2.551362 5.245474 7.415601 2.764323 4.375258 9 N 9.342020 12.661495 13.163090 9.005266 10.139691 10 C 7.254589 5.837845 6.174828 4.068981 2.084573 11 C 6.630321 4.014713 5.259527 3.819847 1.343563 12 C 4.117866 2.996487 5.825906 2.421317 1.449174 13 C 4.045185 2.869705 4.882108 1.407236 2.499298 14 C 2.847118 2.994430 5.875229 2.438848 3.849289 15 C 3.697795 3.804121 5.594923 2.960310 5.057071 16 C 1.734565 4.218175 7.165837 2.938723 4.277936 17 C 1.718387 6.332793 9.531498 4.986534 5.953566 18 C 2.540037 6.338249 8.789367 4.083296 5.355065 19 C 8.187407 11.551471 12.266977 7.976767 9.148385 20 C 3.984808 7.620153 9.490106 4.756588 6.054022 21 C 4.699682 8.700250 10.839724 6.072628 7.038529 22 C 6.072289 9.922798 11.637523 6.957022 7.940383 23 C 6.758192 10.190958 11.223454 6.760748 7.982691 24 C 6.291553 9.292052 9.926811 5.609869 7.129718 25 C 4.977348 7.977269 8.988701 4.476090 6.116158 26 C 5.273581 2.369995 3.620764 2.360585 3.012930 27 C 6.427567 3.618454 2.346091 2.654440 3.657280 28 C 7.590283 4.070320 1.346331 4.037276 4.668808 29 C 7.835927 3.614001 2.350056 4.948442 5.139527 30 C 6.923989 2.343794 3.605867 4.797164 4.700772 31 C 5.610624 1.356952 4.059869 3.683418 3.672605 32 H 8.042882 6.912052 6.817627 4.792461 3.126637 33 H 6.810437 3.413783 5.071447 4.312512 2.133332 34 H 4.118730 4.772469 5.744966 0.977292 3.239718 35 H 2.847545 2.278038 6.220739 3.355054 4.117348 36 H 2.453639 7.246011 10.610095 6.049400 6.881856 37 H 4.423391 8.706378 11.363833 6.572694 7.289892 38 H 6.768913 10.780679 12.683198 7.976317 8.785462 39 H 7.115216 9.734298 9.769418 5.797237 7.455135 40 H 4.919299 7.364966 7.984204 3.631975 5.624791 41 H 6.569797 4.507247 2.584567 2.261078 3.778122 42 H 8.867531 4.502978 2.590885 5.991414 6.106870 43 H 7.360222 2.554601 4.506157 5.763608 5.426979 44 H 4.183784 2.295734 6.144379 3.359278 2.073746 45 H 3.538264 3.824615 6.766957 2.722058 2.044132 46 H 4.193683 4.642430 5.468627 2.623062 5.181052 47 H 3.433618 4.388196 6.569998 3.939741 5.961103 48 H 4.592900 3.472055 4.882122 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432599 0.000000 9 N 9.149287 11.237307 7.628232 0.000000 10 C 1.317533 1.358382 5.739088 9.921158 0.000000 11 C 2.200627 1.319500 5.665800 11.311915 2.087753 12 C 2.439869 3.603095 3.364732 10.017434 3.477219 13 C 3.301312 4.419148 2.967141 9.999882 4.296958 14 C 4.615489 5.900655 2.476430 10.045375 5.733946 15 C 5.743541 6.938394 3.180558 10.374761 6.788718 16 C 4.729628 6.442580 1.300667 8.885577 5.999305 17 C 6.068834 8.068063 2.302819 7.749408 7.380973 18 C 5.264219 7.382505 1.381664 6.857067 6.567392 19 C 8.224934 10.370664 6.488139 1.157405 9.082109 20 C 5.637700 7.871312 2.467400 5.383580 6.858985 21 C 6.541238 8.786129 3.729546 4.825829 7.717141 22 C 7.255346 9.500393 4.874461 3.505107 8.323643 23 C 7.174392 9.384607 5.086543 2.591374 8.151738 24 C 6.358440 8.531375 4.254270 3.505655 7.340099 25 C 5.537628 7.736040 2.876126 4.827038 6.652841 26 C 4.023034 4.375548 4.426776 11.337373 4.657887 27 C 4.395499 4.489919 5.188274 11.514693 4.783543 28 C 5.476178 5.062855 6.534208 12.830022 5.627289 29 C 6.166214 5.513900 7.205030 13.913360 6.297192 30 C 5.907492 5.417174 6.681963 13.776647 6.201965 31 C 4.903063 4.865894 5.356564 12.553374 5.429997 32 H 2.098294 2.150995 6.361547 9.625155 1.081061 33 H 3.229552 2.145934 6.159741 12.257702 3.146798 34 H 3.250246 5.039364 1.919904 8.150980 4.393021 35 H 5.092202 6.131682 3.316639 10.936950 6.147871 36 H 6.943720 8.962601 3.345273 7.701460 8.240325 37 H 6.911883 9.107063 4.065512 5.629615 8.110848 38 H 8.082913 10.306063 5.830617 3.487293 9.118284 39 H 6.613971 8.678383 4.894426 3.488332 7.476815 40 H 5.132091 7.228520 2.532331 5.639997 6.226146 41 H 4.191048 4.563718 4.939637 10.716473 4.592880 42 H 7.111567 6.237790 8.277651 14.915625 7.120162 43 H 6.700935 6.082314 7.437738 14.683277 6.967028 44 H 3.266058 3.955210 4.073774 10.944582 4.121088 45 H 2.527281 4.182734 2.756303 9.189110 3.751283 46 H 5.641330 6.969568 3.005506 9.657252 6.671867 47 H 6.641896 7.926174 3.474313 10.554188 7.748348 48 H 6.090533 6.952416 4.187074 11.338831 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.391003 1.551714 0.000000 14 C 4.799086 2.544428 1.563224 0.000000 15 C 5.897804 3.918827 2.562555 1.535152 0.000000 16 C 5.462650 2.976853 2.526391 1.506938 2.481674 17 C 7.239199 4.809171 4.825254 3.916773 4.665026 18 C 6.686472 4.391028 4.274986 3.672850 4.350963 19 C 10.358510 8.947729 8.922369 8.919747 9.277908 20 C 7.391763 5.362252 5.284864 4.937150 5.489354 21 C 8.368524 6.395450 6.521909 6.142959 6.775329 22 C 9.240957 7.469337 7.586037 7.340177 7.892884 23 C 9.242382 7.658048 7.620105 7.538588 7.942886 24 C 8.367804 6.821728 6.596177 6.599908 6.886139 25 C 7.400119 5.630776 5.345085 5.240325 5.575279 26 C 3.313153 2.515602 1.525463 2.537329 2.997994 27 C 3.738872 3.583958 2.536365 3.621036 3.662654 28 C 4.396447 4.719063 3.806066 4.763655 4.651901 29 C 4.696310 5.076557 4.348408 5.118542 5.091854 30 C 4.359025 4.386286 3.844259 4.417085 4.634198 31 C 3.668930 3.103773 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221954 6.637959 7.639071 33 H 1.080374 2.860617 3.598054 4.874929 5.922474 34 H 4.401979 2.664062 1.930564 2.481859 3.077031 35 H 4.909917 2.738132 2.163833 1.091722 2.153309 36 H 8.162092 5.770306 5.884787 4.952560 5.661547 37 H 8.609001 6.547647 6.810568 6.305270 7.047595 38 H 10.072767 8.327277 8.545038 8.268998 8.869968 39 H 8.617843 7.278279 6.938141 7.076291 7.229222 40 H 6.860007 5.149775 4.633969 4.619289 4.804812 41 H 4.034784 3.830482 2.733434 3.865116 3.816596 42 H 5.526343 6.123510 5.431216 6.168415 6.054662 43 H 4.999505 5.062628 4.689743 5.088638 5.344962 44 H 2.720266 1.089659 2.184910 2.813081 4.225137 45 H 3.297633 1.089279 2.176735 2.737722 4.183439 46 H 6.079773 4.222641 2.784076 2.169350 1.091280 47 H 6.848218 4.710746 3.511995 2.171218 1.091845 48 H 5.883999 4.244479 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027140 2.500932 3.716510 1.399114 22 C 5.973058 4.402204 3.771729 2.451989 2.418992 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161040 3.753894 2.487157 3.717370 1.398334 26 C 3.869690 6.254441 5.761900 10.288422 6.767348 27 C 4.877297 7.243254 6.561705 10.530324 7.377806 28 C 6.126835 8.530619 7.910370 11.865950 8.755123 29 C 6.576015 8.989332 8.553928 12.910046 9.549219 30 C 5.870150 8.219088 7.962901 12.722843 9.093086 31 C 4.531458 6.861644 6.611897 11.479229 7.764552 32 H 6.785696 7.984554 7.082730 8.880385 7.163785 33 H 5.739848 7.647294 7.230531 11.274147 8.085518 34 H 2.440570 4.189877 3.175279 7.094583 3.780692 35 H 2.120352 4.267126 4.331998 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597053 2.932778 37 H 4.820223 2.742039 2.723898 4.581612 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784570 4.022154 2.686849 4.590148 2.148078 41 H 4.899744 7.145532 6.290534 9.775015 6.920292 42 H 7.639171 10.054602 9.629454 13.928004 10.619016 43 H 6.510929 8.775447 8.659522 13.611429 9.864674 44 H 3.387567 5.160646 5.010435 9.858854 6.122934 45 H 2.569589 3.956114 3.547224 8.105892 4.479204 46 H 2.769332 4.791471 4.198182 8.597350 5.102160 47 H 2.685135 4.464768 4.392195 9.447952 5.588135 48 H 3.436935 5.698763 5.407199 10.257742 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031815 9.070819 9.025835 7.925236 6.718594 27 C 8.702339 9.609256 9.365974 8.151934 7.069597 28 C 10.082442 10.990669 10.724882 9.489888 8.430609 29 C 10.839051 11.846233 11.706682 10.527067 9.387257 30 C 10.316595 11.422684 11.445184 10.360509 9.133015 31 C 8.963080 10.091945 10.173926 9.140508 7.882370 32 H 7.931938 8.370476 8.093622 7.335686 6.839938 33 H 9.088234 10.046385 10.107006 9.216772 8.168274 34 H 5.105080 5.995778 5.839286 4.726800 3.539116 35 H 6.797047 8.065453 8.393847 7.543036 6.170832 36 H 2.929244 4.246303 5.260325 5.271272 4.275220 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082823 41 H 8.263737 9.056408 8.681516 7.414569 6.433131 42 H 11.915764 12.912206 12.744271 11.544227 10.425870 43 H 11.040884 12.199055 12.305125 11.267124 10.007140 44 H 7.076813 8.229030 8.539996 7.772013 6.543521 45 H 5.409918 6.503106 6.797998 6.086310 4.904988 46 H 6.455283 7.444983 7.325300 6.172259 4.940600 47 H 6.782595 7.941473 8.097247 7.135662 5.821609 48 H 7.837334 8.942409 8.944925 7.837990 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626347 5.613518 6.430448 7.190310 7.201282 33 H 3.165485 3.688637 4.093291 4.082845 3.605978 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762666 4.037392 4.989142 5.046241 4.094207 36 H 7.308986 8.318908 9.601047 10.029748 9.215684 37 H 8.331516 9.142518 10.508388 11.151081 10.504468 38 H 10.046105 10.630293 12.013455 12.838988 12.368956 39 H 8.149207 8.191951 9.477371 10.607119 10.581942 40 H 5.905012 6.139374 7.478327 8.484662 8.322860 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739907 3.987978 4.920351 4.975470 4.040171 45 H 3.461001 4.488555 5.708032 6.129180 5.423433 46 H 3.319642 3.649069 4.727851 5.433585 5.217393 47 H 4.007875 4.724284 5.633889 5.957078 5.405070 48 H 2.671966 3.194759 3.927381 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466870 0.000000 33 H 3.108899 4.161389 0.000000 34 H 4.434594 5.023624 4.981136 0.000000 35 H 2.827906 7.126657 4.780205 3.483847 0.000000 36 H 7.860908 8.795447 8.574456 5.230524 5.211483 37 H 9.129043 8.393015 9.261658 5.632854 6.806448 38 H 11.022791 9.123139 10.880912 7.017978 8.931545 39 H 9.437750 7.382262 9.493453 5.012851 8.081816 40 H 7.130784 6.479409 7.590681 2.756847 5.632945 41 H 3.363415 5.279323 4.251806 3.182748 4.521278 42 H 3.383811 7.968680 4.847194 6.933353 6.052418 43 H 2.132497 7.987068 4.103278 6.554115 4.562708 44 H 2.800012 5.158780 2.677980 3.644755 2.561307 45 H 4.098945 4.602344 3.784055 2.559317 3.028773 46 H 4.242230 7.415058 6.258954 2.653778 3.060115 47 H 4.428843 8.596129 6.840296 3.881957 2.514161 48 H 3.069508 7.887992 5.750297 3.754768 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708603 2.455976 0.000000 39 H 6.282681 4.951702 4.298197 0.000000 40 H 4.744358 4.292300 4.950952 2.470219 0.000000 41 H 8.221480 8.815188 10.099806 7.351958 5.456948 42 H 11.091017 12.233337 13.910151 11.583270 9.503018 43 H 9.723181 11.144942 13.113455 11.541388 9.239361 44 H 6.056299 7.087354 9.032860 8.286902 6.107868 45 H 4.864574 5.513114 7.318926 6.656197 4.598821 46 H 5.799029 6.885481 8.468958 6.399518 4.061824 47 H 5.351739 6.963028 8.869598 7.555341 5.164357 48 H 6.691930 8.110868 9.929636 8.105634 5.719853 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974576 4.513871 0.000000 45 H 4.571389 7.186941 6.069493 1.770132 0.000000 46 H 3.490851 6.387304 6.050757 4.763307 4.411552 47 H 4.893551 6.870190 5.983267 4.909144 4.829103 48 H 3.557945 5.131632 4.544972 4.417829 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724516 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523182485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000010 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2852 2398. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000196 0.000000666 0.000000303 2 9 0.000000361 0.000001166 0.000000627 3 9 -0.000000167 0.000000332 -0.000000220 4 8 0.000000017 -0.000000256 -0.000000144 5 7 0.000000454 -0.000000552 0.000000309 6 7 0.000000872 -0.000000404 0.000000542 7 7 0.000001396 -0.000000693 0.000000656 8 7 -0.000000529 0.000000441 -0.000000510 9 7 -0.000000481 -0.000002066 -0.000001157 10 6 0.000000933 -0.000000633 -0.000000220 11 6 0.000000694 0.000000109 0.000000875 12 6 0.000000559 0.000000019 0.000000242 13 6 -0.000000325 0.000000387 0.000000236 14 6 -0.000000011 0.000000898 0.000000215 15 6 -0.000000854 0.000000807 -0.000000036 16 6 0.000000502 0.000000155 0.000000156 17 6 -0.000000151 0.000000284 0.000000002 18 6 -0.000000277 -0.000000170 0.000000165 19 6 -0.000000550 -0.000001765 -0.000001019 20 6 -0.000000228 -0.000000467 -0.000000492 21 6 -0.000000075 -0.000000772 -0.000000116 22 6 -0.000000135 -0.000001117 -0.000000599 23 6 -0.000000315 -0.000001331 -0.000000710 24 6 -0.000000570 -0.000001100 -0.000000712 25 6 -0.000000218 -0.000000794 -0.000000588 26 6 0.000000074 0.000000585 0.000000187 27 6 -0.000000092 0.000000326 0.000000069 28 6 -0.000000537 0.000000703 0.000000303 29 6 0.000000067 0.000000953 0.000000234 30 6 0.000000183 0.000001106 0.000000618 31 6 0.000000204 0.000000924 0.000000371 32 1 0.000000937 -0.000001171 0.000000142 33 1 0.000000881 0.000000327 0.000000592 34 1 -0.000000156 -0.000000101 -0.000000161 35 1 0.000000010 0.000000981 0.000000417 36 1 -0.000000058 0.000000242 0.000000089 37 1 0.000000036 -0.000000529 -0.000000118 38 1 -0.000000092 -0.000001234 -0.000000535 39 1 -0.000000621 -0.000001337 -0.000000970 40 1 -0.000000482 -0.000000633 -0.000000576 41 1 -0.000000313 0.000000107 -0.000000157 42 1 -0.000000071 0.000001099 0.000000427 43 1 0.000000247 0.000001436 0.000000751 44 1 0.000000666 0.000000462 0.000000548 45 1 0.000000450 0.000000077 0.000000339 46 1 -0.000000698 0.000000548 -0.000000247 47 1 -0.000000702 0.000001043 -0.000000086 48 1 -0.000000635 0.000000941 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000093 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.77D-11 DEPred=-1.94D-11 R=-9.13D-01 Trust test=-9.13D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.67064928D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818087D-03 Quartic linear search produced a step of -0.68275. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84682 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45791 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 0.00000 2.08947 A55 2.09927 -0.00000 -0.00000 0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 -0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09438 -0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A60 2.08961 0.00000 0.00000 -0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 -0.00000 0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 -0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 -0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 0.00000 2.07798 A82 2.05366 -0.00000 -0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 -0.00000 0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 -0.00000 -0.00000 -0.00000 -3.11455 D5 1.27114 -0.00000 -0.00001 -0.00000 -0.00001 1.27113 D6 -0.83630 0.00000 -0.00001 -0.00000 -0.00001 -0.83631 D7 -2.93512 -0.00000 -0.00001 -0.00000 -0.00001 -2.93514 D8 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 -0.00000 -0.00000 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-3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.268251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926443 6.673681 2 9 0 -1.989197 10.819245 2.821678 3 9 0 2.367822 9.375967 -0.054678 4 8 0 1.084456 8.418388 4.470088 5 7 0 1.125821 11.197559 5.089229 6 7 0 2.143326 10.918550 5.935450 7 7 0 2.702025 12.623202 4.566725 8 7 0 -0.492368 7.381516 6.489987 9 7 0 3.769352 4.254675 11.990037 10 6 0 3.060293 11.796716 5.583469 11 6 0 1.480110 12.213158 4.284120 12 6 0 -0.101825 10.427963 5.115945 13 6 0 -0.055079 9.191359 4.179759 14 6 0 -1.351211 8.339296 4.373915 15 6 0 -1.369012 7.117974 3.443997 16 6 0 -1.478381 7.879593 5.803378 17 6 0 -2.193861 7.228663 8.034180 18 6 0 -0.874549 7.012717 7.765495 19 6 0 2.985413 4.722472 11.278566 20 6 0 0.121007 6.429784 8.682256 21 6 0 -0.114464 6.371327 10.060174 22 6 0 0.818227 5.810012 10.914137 23 6 0 2.013894 5.301812 10.397213 24 6 0 2.264406 5.361823 9.023730 25 6 0 1.322461 5.922315 8.177952 26 6 0 0.069882 9.649342 2.730044 27 6 0 1.179056 9.294864 1.966313 28 6 0 1.283546 9.734263 0.658470 29 6 0 0.320782 10.524754 0.057934 30 6 0 -0.791023 10.885634 0.808387 31 6 0 -0.892838 10.445723 2.114714 32 1 0 4.018872 11.848113 6.080638 33 1 0 0.824989 12.618463 3.526655 34 1 0 0.912615 7.973327 5.323019 35 1 0 -2.207697 8.974834 4.140718 36 1 0 -2.744125 7.002871 8.934792 37 1 0 -1.027547 6.782101 10.475298 38 1 0 0.628894 5.770803 11.980387 39 1 0 3.191668 4.967621 8.624558 40 1 0 1.511212 5.963475 7.112501 41 1 0 1.954045 8.677400 2.399050 42 1 0 0.441167 10.847249 -0.969015 43 1 0 -1.579471 11.502599 0.394512 44 1 0 -0.929768 11.081046 4.841447 45 1 0 -0.239974 10.104703 6.146939 46 1 0 -0.486912 6.499188 3.616902 47 1 0 -2.260019 6.514175 3.627462 48 1 0 -1.377299 7.427932 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917735 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482033 3.871465 5.596475 2.847601 0.000000 6 N 5.977163 5.175247 6.189636 3.085336 1.352499 7 N 7.665663 5.320434 5.658056 4.506254 2.188582 8 N 2.551362 5.245471 7.415602 2.764321 4.375253 9 N 9.342021 12.661488 13.163095 9.005266 10.139677 10 C 7.254620 5.837832 6.174807 4.068985 2.084573 11 C 6.630337 4.014700 5.259548 3.819869 1.343563 12 C 4.117885 2.996487 5.825907 2.421318 1.449174 13 C 4.045193 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994430 5.875229 2.438848 3.849289 15 C 3.697780 3.804119 5.594924 2.960312 5.057073 16 C 1.734565 4.218177 7.165837 2.938724 4.277940 17 C 1.718387 6.332799 9.531499 4.986538 5.953584 18 C 2.540037 6.338251 8.789370 4.083298 5.355071 19 C 8.187407 11.551465 12.266982 7.976767 9.148373 20 C 3.984808 7.620151 9.490109 4.756589 6.054021 21 C 4.699681 8.700254 10.839734 6.072638 7.038545 22 C 6.072288 9.922799 11.637533 6.957031 7.940392 23 C 6.758193 10.190953 11.223458 6.760748 7.982681 24 C 6.291554 9.292042 9.926809 5.609860 7.129691 25 C 4.977349 7.977260 8.988697 4.476079 6.116132 26 C 5.273587 2.369995 3.620765 2.360585 3.012927 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037275 4.668804 29 C 7.835931 3.614001 2.350057 4.948442 5.139521 30 C 6.923995 2.343793 3.605867 4.797163 4.700765 31 C 5.610632 1.356952 4.059869 3.683418 3.672599 32 H 8.042917 6.912039 6.817593 4.792461 3.126637 33 H 6.810444 3.413769 5.071495 4.312542 2.133332 34 H 4.118736 4.772470 5.744967 0.977292 3.239719 35 H 2.847545 2.278039 6.220741 3.355054 4.117344 36 H 2.453638 7.246019 10.610097 6.049406 6.881878 37 H 4.423390 8.706388 11.363848 6.572712 7.289925 38 H 6.768912 10.780683 12.683212 7.976330 8.785481 39 H 7.115218 9.734284 9.769410 5.797220 7.455092 40 H 4.919302 7.364952 7.984193 3.631951 5.624747 41 H 6.569799 4.507247 2.584567 2.261077 3.778123 42 H 8.867534 4.502978 2.590885 5.991413 6.106864 43 H 7.360228 2.554600 4.506157 5.763608 5.426971 44 H 4.183800 2.295734 6.144382 3.359278 2.073745 45 H 3.538290 3.824618 6.766956 2.722058 2.044133 46 H 4.193670 4.642427 5.468624 2.623062 5.181055 47 H 3.433593 4.388196 6.570001 3.939741 5.961104 48 H 4.592886 3.472051 4.882127 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445785 6.432601 0.000000 9 N 9.149274 11.237304 7.628233 0.000000 10 C 1.317533 1.358382 5.739091 9.921152 0.000000 11 C 2.200627 1.319500 5.665799 11.311907 2.087753 12 C 2.439871 3.603095 3.364722 10.017417 3.477219 13 C 3.301306 4.419153 2.967138 9.999878 4.296955 14 C 4.615489 5.900657 2.476432 10.045378 5.733946 15 C 5.743538 6.938400 3.180568 10.374780 6.788719 16 C 4.729637 6.442587 1.300667 8.885577 5.999314 17 C 6.068865 8.068085 2.302819 7.749408 7.381004 18 C 5.264235 7.382517 1.381664 6.857068 6.567409 19 C 8.224924 10.370663 6.488140 1.157405 9.082107 20 C 5.637706 7.871319 2.467401 5.383580 6.858997 21 C 6.541269 8.786156 3.729548 4.825829 7.717177 22 C 7.255369 9.500415 4.874463 3.505107 8.323672 23 C 7.174387 9.384608 5.086544 2.591374 8.151740 24 C 6.358408 8.531356 4.254270 3.505655 7.340074 25 C 5.537598 7.736022 2.876126 4.827037 6.652818 26 C 4.023019 4.375547 4.426774 11.337371 4.657875 27 C 4.395478 4.489924 5.188274 11.514695 4.783527 28 C 5.476155 5.062856 6.534209 12.830024 5.627269 29 C 6.166193 5.513892 7.205030 13.913361 6.297169 30 C 5.907475 5.417161 6.681962 13.776645 6.201944 31 C 4.903049 4.865884 5.356562 12.553371 5.429981 32 H 2.098294 2.150995 6.361552 9.625153 1.081061 33 H 3.229553 2.145934 6.159739 12.257694 3.146797 34 H 3.250240 5.039375 1.919904 8.150979 4.393023 35 H 5.092200 6.131676 3.316637 10.936948 6.147867 36 H 6.943758 8.962627 3.345273 7.701461 8.240364 37 H 6.911937 9.107107 4.065515 5.629615 8.110906 38 H 8.082949 10.306097 5.830619 3.487294 9.118327 39 H 6.613916 8.678346 4.894426 3.488332 7.476766 40 H 5.132035 7.228483 2.532330 5.639996 6.226097 41 H 4.191027 4.563732 4.939638 10.716477 4.592868 42 H 7.111545 6.237781 8.277652 14.915626 7.120137 43 H 6.700920 6.082296 7.437737 14.683273 6.967007 44 H 3.266061 3.955204 4.073760 10.944561 4.121088 45 H 2.527290 4.182735 2.756290 9.189088 3.751289 46 H 5.641327 6.969579 3.005520 9.657278 6.671869 47 H 6.641896 7.926179 3.474323 10.554209 7.748349 48 H 6.090529 6.952422 4.187083 11.338852 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391012 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897813 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976854 2.526392 1.506938 2.481673 17 C 7.239213 4.809182 4.825259 3.916772 4.665020 18 C 6.686477 4.391027 4.274987 3.672851 4.350967 19 C 10.358503 8.947713 8.922365 8.919750 9.277926 20 C 7.391764 5.362244 5.284863 4.937151 5.489364 21 C 8.368539 6.395456 6.521916 6.142962 6.775335 22 C 9.240968 7.469337 7.586041 7.340180 7.892893 23 C 9.242377 7.658034 7.620102 7.538591 7.942903 24 C 8.367784 6.821701 6.596166 6.599910 6.886161 25 C 7.400100 5.630749 5.345073 5.240326 5.575299 26 C 3.313161 2.515602 1.525463 2.537329 2.997995 27 C 3.738890 3.583958 2.536365 3.621037 3.662656 28 C 4.396463 4.719063 3.806066 4.763655 4.651902 29 C 4.696317 5.076558 4.348408 5.118542 5.091854 30 C 4.359023 4.386287 3.844260 4.417085 4.634196 31 C 3.668928 3.103773 2.557281 3.122680 3.614921 32 H 3.131461 4.464034 5.221950 6.637959 7.639070 33 H 1.080374 2.860615 3.598070 4.874933 5.922487 34 H 4.401991 2.664058 1.930563 2.481862 3.077040 35 H 4.909911 2.738129 2.163833 1.091722 2.153310 36 H 8.162108 5.770321 5.884793 4.952559 5.661538 37 H 8.609030 6.547666 6.810582 6.305274 7.047595 38 H 10.072787 8.327284 8.545046 8.269002 8.869975 39 H 8.617810 7.278241 6.938124 7.076292 7.229248 40 H 6.859974 5.149735 4.633948 4.619290 4.804839 41 H 4.034809 3.830482 2.733434 3.865116 3.816599 42 H 5.526349 6.123511 5.431217 6.168416 6.054661 43 H 4.999497 5.062629 4.689744 5.088638 5.344959 44 H 2.720258 1.089659 2.184909 2.813075 4.225132 45 H 3.297630 1.089279 2.176736 2.737722 4.183440 46 H 6.079786 4.222640 2.784074 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171218 1.091845 48 H 5.884009 4.244479 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418947 25 C 4.161040 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761901 10.288421 6.767348 27 C 4.877297 7.243257 6.561707 10.530326 7.377807 28 C 6.126836 8.530621 7.910373 11.865953 8.755125 29 C 6.576016 8.989335 8.553930 12.910047 9.549221 30 C 5.870151 8.219092 7.962902 12.722841 9.093086 31 C 4.531460 6.861649 6.611898 11.479226 7.764552 32 H 6.785707 7.984591 7.082752 8.880386 7.163802 33 H 5.739849 7.647299 7.230531 11.274140 8.085515 34 H 2.440572 4.189882 3.175282 7.094582 3.780693 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820225 2.742035 2.723898 4.581611 2.158310 38 H 6.858794 5.066148 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631903 2.673275 3.401501 40 H 3.784570 4.022158 2.686850 4.590148 2.148079 41 H 4.899744 7.145534 6.290537 9.775018 6.920295 42 H 7.639173 10.054604 9.629456 13.928006 10.619018 43 H 6.510931 8.775451 8.659523 13.611426 9.864673 44 H 3.387564 5.160652 5.010429 9.858834 6.122922 45 H 2.569592 3.956130 3.547223 8.105871 4.479193 46 H 2.769333 4.791467 4.198190 8.597375 5.102176 47 H 2.685132 4.464755 4.392196 9.447971 5.588144 48 H 3.436935 5.698757 5.407204 10.257762 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031822 9.070824 9.025834 7.925228 6.718585 27 C 8.702347 9.609264 9.365975 8.151928 7.069591 28 C 10.082450 10.990677 10.724884 9.489884 8.430603 29 C 10.839059 11.846239 11.706683 10.527062 9.387252 30 C 10.316601 11.422688 11.445183 10.360502 9.133008 31 C 8.963086 10.091948 10.173923 9.140500 7.882362 32 H 7.931983 8.370514 8.093628 7.335660 6.839915 33 H 9.088242 10.046390 10.107000 9.216756 8.168258 34 H 5.105089 5.995786 5.839285 4.726791 3.539105 35 H 6.797046 8.065452 8.393846 7.543034 6.170830 36 H 2.929240 4.246301 5.260326 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263748 9.056418 8.681520 7.414564 6.433125 42 H 11.915772 12.912213 12.744273 11.544222 10.425865 43 H 11.040888 12.199058 12.305123 11.267117 10.007133 44 H 7.076813 8.229025 8.539978 7.771985 6.543493 45 H 5.409923 6.503103 6.797979 6.086277 4.904956 46 H 6.455294 7.444998 7.325323 6.172288 4.940627 47 H 6.782595 7.941478 8.097264 7.135688 5.821634 48 H 7.837341 8.942419 8.944942 7.838012 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626330 5.613494 6.430418 7.190279 7.201256 33 H 3.165510 3.688678 4.093333 4.082876 3.605991 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308991 8.318911 9.601049 10.029752 9.215689 37 H 8.331529 9.142532 10.508402 11.151094 10.504479 38 H 10.046114 10.630304 12.013467 12.838998 12.368963 39 H 8.149194 8.191940 9.477361 10.607109 10.581930 40 H 5.904996 6.139359 7.478315 8.484651 8.322847 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987980 4.920354 4.975473 4.040174 45 H 3.461001 4.488554 5.708032 6.129181 5.423434 46 H 3.319639 3.649067 4.727848 5.433580 5.217389 47 H 4.007876 4.724286 5.633891 5.957080 5.405070 48 H 2.671969 3.194765 3.927385 4.236569 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466850 0.000000 33 H 3.108908 4.161389 0.000000 34 H 4.434594 5.023623 4.981153 0.000000 35 H 2.827908 7.126653 4.780198 3.483848 0.000000 36 H 7.860914 8.795493 8.574462 5.230530 5.211482 37 H 9.129055 8.393084 9.261676 5.632870 6.806448 38 H 11.022798 9.123195 10.880923 7.017988 8.931544 39 H 9.437737 7.382207 9.493428 5.012835 8.081814 40 H 7.130770 6.479357 7.590656 2.756822 5.632944 41 H 3.363415 5.279301 4.251852 3.182749 4.521280 42 H 3.383811 7.968646 4.847223 6.933353 6.052420 43 H 2.132497 7.987042 4.103279 6.554115 4.562710 44 H 2.800013 5.158781 2.677966 3.644750 2.561299 45 H 4.098947 4.602352 3.784048 2.559310 3.028772 46 H 4.242226 7.415058 6.258974 2.653789 3.060115 47 H 4.428844 8.596129 6.840305 3.881964 2.514162 48 H 3.069507 7.887987 5.750314 3.754779 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708599 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815204 10.099820 7.351947 5.456933 42 H 11.091020 12.233350 13.910161 11.583261 9.503008 43 H 9.723186 11.144952 13.113461 11.541376 9.239350 44 H 6.056309 7.087366 9.032861 8.286865 6.107831 45 H 4.864593 5.513134 7.318931 6.656154 4.598775 46 H 5.799023 6.885486 8.468970 6.399552 4.061859 47 H 5.351723 6.963018 8.869599 7.555375 5.164392 48 H 6.691922 8.110870 9.929644 8.105661 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974579 4.513873 0.000000 45 H 4.571388 7.186941 6.069495 1.770132 0.000000 46 H 3.490851 6.387300 6.050752 4.763302 4.411553 47 H 4.893554 6.870192 5.983267 4.909138 4.829103 48 H 3.557953 5.131633 4.544969 4.417825 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520192522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000006 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000010 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3155 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3082 1615. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000716 0.000000275 2 9 0.000000365 0.000001137 0.000000655 3 9 -0.000000317 0.000000374 -0.000000119 4 8 -0.000000077 -0.000000102 -0.000000120 5 7 0.000000585 -0.000000181 0.000000411 6 7 0.000000875 -0.000000693 0.000000204 7 7 0.000001126 -0.000000530 0.000000554 8 7 -0.000000291 0.000000171 -0.000000199 9 7 -0.000000404 -0.000002137 -0.000001051 10 6 0.000000918 -0.000000710 0.000000147 11 6 0.000000826 -0.000000037 0.000000618 12 6 0.000000477 0.000000137 0.000000344 13 6 -0.000000059 0.000000379 0.000000210 14 6 -0.000000118 0.000000733 0.000000169 15 6 -0.000000675 0.000000823 -0.000000058 16 6 0.000000065 0.000000357 0.000000123 17 6 -0.000000097 0.000000219 0.000000022 18 6 -0.000000210 -0.000000076 -0.000000067 19 6 -0.000000682 -0.000001624 -0.000001205 20 6 -0.000000249 -0.000000496 -0.000000396 21 6 -0.000000088 -0.000000717 -0.000000234 22 6 -0.000000041 -0.000001178 -0.000000582 23 6 -0.000000288 -0.000001371 -0.000000663 24 6 -0.000000523 -0.000001127 -0.000000642 25 6 -0.000000321 -0.000000792 -0.000000568 26 6 0.000000037 0.000000552 0.000000211 27 6 -0.000000138 0.000000347 0.000000035 28 6 -0.000000299 0.000000621 0.000000162 29 6 -0.000000000 0.000000952 0.000000325 30 6 0.000000178 0.000001132 0.000000550 31 6 0.000000149 0.000000939 0.000000438 32 1 0.000000983 -0.000001163 0.000000151 33 1 0.000000910 0.000000270 0.000000678 34 1 -0.000000181 -0.000000122 -0.000000167 35 1 -0.000000020 0.000000947 0.000000366 36 1 -0.000000049 0.000000230 0.000000077 37 1 0.000000034 -0.000000515 -0.000000149 38 1 -0.000000084 -0.000001234 -0.000000545 39 1 -0.000000648 -0.000001325 -0.000000954 40 1 -0.000000514 -0.000000607 -0.000000586 41 1 -0.000000305 0.000000086 -0.000000151 42 1 -0.000000060 0.000001102 0.000000410 43 1 0.000000269 0.000001436 0.000000745 44 1 0.000000659 0.000000460 0.000000594 45 1 0.000000503 0.000000028 0.000000333 46 1 -0.000000745 0.000000551 -0.000000257 47 1 -0.000000743 0.000001048 -0.000000077 48 1 -0.000000635 0.000000994 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 RMS 0.000000620 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 0.000000075 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= -2.86D-11 DEPred=-4.27D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.30131169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.830061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926401 6.673664 2 9 0 -1.989172 10.819274 2.821706 3 9 0 2.367801 9.375950 -0.054696 4 8 0 1.084456 8.418352 4.470070 5 7 0 1.125847 11.197542 5.089218 6 7 0 2.143401 10.918497 5.935370 7 7 0 2.702009 12.623231 4.566708 8 7 0 -0.492368 7.381518 6.489992 9 7 0 3.769348 4.254727 11.990076 10 6 0 3.060340 11.796691 5.583385 11 6 0 1.480081 12.213190 4.284147 12 6 0 -0.101794 10.427939 5.115957 13 6 0 -0.055069 9.191344 4.179758 14 6 0 -1.351211 8.339298 4.373916 15 6 0 -1.369036 7.117983 3.443989 16 6 0 -1.478381 7.879584 5.803376 17 6 0 -2.193875 7.228623 8.034165 18 6 0 -0.874557 7.012701 7.765493 19 6 0 2.985408 4.722511 11.278598 20 6 0 0.121000 6.429781 8.682261 21 6 0 -0.114501 6.371282 10.060173 22 6 0 0.818190 5.809980 10.914144 23 6 0 2.013888 5.301836 10.397236 24 6 0 2.264429 5.361889 9.023761 25 6 0 1.322484 5.922367 8.177974 26 6 0 0.069888 9.649339 2.730047 27 6 0 1.179051 9.294850 1.966304 28 6 0 1.283537 9.734258 0.658464 29 6 0 0.320780 10.524768 0.057941 30 6 0 -0.791014 10.885659 0.808406 31 6 0 -0.892825 10.445739 2.114730 32 1 0 4.018946 11.848070 6.080505 33 1 0 0.824915 12.618532 3.526742 34 1 0 0.912621 7.973301 5.323008 35 1 0 -2.207690 8.974850 4.140730 36 1 0 -2.744146 7.002817 8.934769 37 1 0 -1.027609 6.782010 10.475286 38 1 0 0.628833 5.770739 11.980389 39 1 0 3.191715 4.967731 8.624600 40 1 0 1.511259 5.963558 7.112529 41 1 0 1.954034 8.677371 2.399029 42 1 0 0.441161 10.847269 -0.969007 43 1 0 -1.579455 11.502639 0.394542 44 1 0 -0.929743 11.081023 4.841480 45 1 0 -0.239923 10.104670 6.146950 46 1 0 -0.486944 6.499184 3.616883 47 1 0 -2.260050 6.514195 3.627456 48 1 0 -1.377327 7.427948 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917748 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647809 4.234232 4.799737 0.000000 5 N 5.482073 3.871439 5.596471 2.847622 0.000000 6 N 5.977239 5.175220 6.189563 3.085319 1.352499 7 N 7.665702 5.320382 5.658083 4.506309 2.188582 8 N 2.551362 5.245465 7.415610 2.764323 4.375251 9 N 9.342021 12.661470 13.163122 9.005271 10.139656 10 C 7.254687 5.837789 6.174751 4.069000 2.084573 11 C 6.630357 4.014655 5.259613 3.819932 1.343563 12 C 4.117915 2.996485 5.825910 2.421322 1.449174 13 C 4.045206 2.869706 4.882109 1.407237 2.499302 14 C 2.847114 2.994433 5.875228 2.438846 3.849290 15 C 3.697755 3.804124 5.594924 2.960309 5.057077 16 C 1.734566 4.218180 7.165838 2.938726 4.277952 17 C 1.718386 6.332804 9.531504 4.986550 5.953619 18 C 2.540038 6.338248 8.789379 4.083307 5.355087 19 C 8.187407 11.551449 12.267008 7.976773 9.148355 20 C 3.984808 7.620143 9.490124 4.756597 6.054025 21 C 4.699679 8.700254 10.839761 6.072664 7.038582 22 C 6.072286 9.922795 11.637564 6.957054 7.940418 23 C 6.758194 10.190940 11.223481 6.760755 7.982670 24 C 6.291557 9.292021 9.926819 5.609848 7.129645 25 C 4.977353 7.977240 8.988703 4.476064 6.116089 26 C 5.273595 2.369995 3.620765 2.360584 3.012917 27 C 6.427574 3.618454 2.346091 2.654438 3.657275 28 C 7.590286 4.070319 1.346332 4.037274 4.668795 29 C 7.835932 3.614001 2.350057 4.948441 5.139505 30 C 6.923999 2.343793 3.605867 4.797163 4.700742 31 C 5.610639 1.356952 4.059869 3.683418 3.672577 32 H 8.042999 6.911994 6.817502 4.792462 3.126637 33 H 6.810438 3.413721 5.071640 4.312627 2.133332 34 H 4.118750 4.772470 5.744969 0.977292 3.239730 35 H 2.847545 2.278042 6.220740 3.355053 4.117336 36 H 2.453637 7.246024 10.610101 6.049419 6.881921 37 H 4.423386 8.706399 11.363884 6.572751 7.289994 38 H 6.768908 10.780683 12.683250 7.976361 8.785525 39 H 7.115222 9.734255 9.769412 5.797193 7.455017 40 H 4.919310 7.364927 7.984184 3.631909 5.624670 41 H 6.569803 4.507247 2.584566 2.261076 3.778130 42 H 8.867534 4.502978 2.590885 5.991413 6.106847 43 H 7.360232 2.554600 4.506157 5.763608 5.426944 44 H 4.183809 2.295733 6.144397 3.359280 2.073741 45 H 3.538339 3.824627 6.766954 2.722054 2.044137 46 H 4.193646 4.642431 5.468624 2.623057 5.181064 47 H 3.433554 4.388201 6.570000 3.939738 5.961106 48 H 4.592863 3.472058 4.882127 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445796 6.432621 0.000000 9 N 9.149263 11.237325 7.628235 0.000000 10 C 1.317533 1.358382 5.739113 9.921169 0.000000 11 C 2.200627 1.319500 5.665806 11.311906 2.087752 12 C 2.439874 3.603094 3.364699 10.017375 3.477220 13 C 3.301288 4.419169 2.967133 9.999871 4.296949 14 C 4.615487 5.900665 2.476435 10.045384 5.733949 15 C 5.743527 6.938419 3.180587 10.374817 6.788719 16 C 4.729664 6.442607 1.300666 8.885578 5.999342 17 C 6.068944 8.068130 2.302819 7.749408 7.381080 18 C 5.264282 7.382553 1.381665 6.857068 6.567462 19 C 8.224920 10.370687 6.488142 1.157405 9.082130 20 C 5.637738 7.871353 2.467401 5.383581 6.859043 21 C 6.541353 8.786225 3.729551 4.825828 7.717273 22 C 7.255434 9.500479 4.874466 3.505107 8.323757 23 C 7.174392 9.384635 5.086546 2.591374 8.151770 24 C 6.358357 8.531346 4.254270 3.505655 7.340050 25 C 5.537553 7.736013 2.876125 4.827037 6.652797 26 C 4.022973 4.375547 4.426774 11.337371 4.657838 27 C 4.395416 4.489947 5.188279 11.514708 4.783486 28 C 5.476087 5.062865 6.534214 12.830041 5.627212 29 C 6.166128 5.513872 7.205033 13.913371 6.297104 30 C 5.907421 5.417120 6.681962 13.776644 6.201881 31 C 4.903005 4.865850 5.356560 12.553364 5.429931 32 H 2.098294 2.150995 6.361581 9.625185 1.081061 33 H 3.229553 2.145934 6.159741 12.257690 3.146797 34 H 3.250229 5.039419 1.919910 8.150981 4.393040 35 H 5.092199 6.131662 3.316635 10.936945 6.147860 36 H 6.943851 8.962679 3.345274 7.701461 8.240453 37 H 6.912067 9.107205 4.065521 5.629613 8.111044 38 H 8.083043 10.306181 5.830623 3.487293 9.118442 39 H 6.613815 8.678305 4.894424 3.488332 7.476694 40 H 5.131932 7.228439 2.532327 5.639995 6.226024 41 H 4.190968 4.563782 4.939645 10.716498 4.592841 42 H 7.111477 6.237757 8.277655 14.915639 7.120066 43 H 6.700869 6.082238 7.437735 14.683267 6.966940 44 H 3.266071 3.955190 4.073723 10.944505 4.121088 45 H 2.527314 4.182735 2.756259 9.189027 3.751303 46 H 5.641314 6.969615 3.005544 9.657327 6.671876 47 H 6.641892 7.926194 3.474344 10.554253 7.748353 48 H 6.090506 6.952435 4.187100 11.338891 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391038 1.551714 0.000000 14 C 4.799095 2.544423 1.563222 0.000000 15 C 5.897836 3.918825 2.562556 1.535152 0.000000 16 C 5.462664 2.976852 2.526393 1.506939 2.481673 17 C 7.239233 4.809196 4.825268 3.916772 4.665010 18 C 6.686492 4.391020 4.274989 3.672853 4.350976 19 C 10.358505 8.947674 8.922359 8.919756 9.277961 20 C 7.391775 5.362223 5.284862 4.937155 5.489383 21 C 8.368576 6.395460 6.521929 6.142968 6.775346 22 C 9.240999 7.469330 7.586050 7.340186 7.892911 23 C 9.242381 7.657999 7.620097 7.538597 7.942934 24 C 8.367763 6.821642 6.596147 6.599915 6.886203 25 C 7.400079 5.630692 5.345053 5.240330 5.575338 26 C 3.313186 2.515603 1.525463 2.537329 2.997997 27 C 3.738947 3.583959 2.536365 3.621036 3.662657 28 C 4.396511 4.719065 3.806066 4.763654 4.651902 29 C 4.696336 5.076561 4.348409 5.118542 5.091855 30 C 4.359012 4.386288 3.844260 4.417085 4.634199 31 C 3.668915 3.103774 2.557281 3.122681 3.614923 32 H 3.131461 4.464036 5.221937 6.637960 7.639064 33 H 1.080374 2.860611 3.598114 4.874944 5.922526 34 H 4.402033 2.664048 1.930562 2.481867 3.077051 35 H 4.909895 2.738126 2.163832 1.091723 2.153310 36 H 8.162130 5.770339 5.884803 4.952558 5.661524 37 H 8.609089 6.547697 6.810608 6.305282 7.047594 38 H 10.072832 8.327290 8.545063 8.269009 8.869987 39 H 8.617767 7.278163 6.938093 7.076296 7.229299 40 H 6.859928 5.149654 4.633910 4.619293 4.804891 41 H 4.034887 3.830484 2.733434 3.865116 3.816599 42 H 5.526366 6.123514 5.431217 6.168415 6.054662 43 H 4.999467 5.062629 4.689744 5.088638 5.344961 44 H 2.720235 1.089659 2.184907 2.813060 4.225121 45 H 3.297621 1.089279 2.176736 2.737727 4.183443 46 H 6.079826 4.222638 2.784074 2.169349 1.091280 47 H 6.848239 4.710743 3.511995 2.171219 1.091845 48 H 5.884033 4.244480 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451988 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933607 3.763197 2.452123 2.418947 25 C 4.161040 3.753901 2.487159 3.717370 1.398334 26 C 3.869693 6.254451 5.761905 10.288421 6.767350 27 C 4.877299 7.243263 6.561715 10.530339 7.377817 28 C 6.126837 8.530626 7.910380 11.865969 8.755135 29 C 6.576017 8.989338 8.553935 12.910057 9.549227 30 C 5.870152 8.219095 7.962904 12.722841 9.093086 31 C 4.531461 6.861653 6.611899 11.479221 7.764550 32 H 6.785741 7.984687 7.082820 8.880426 7.163866 33 H 5.739849 7.647293 7.230530 11.274137 8.085513 34 H 2.440579 4.189897 3.175294 7.094585 3.780702 35 H 2.120352 4.267122 4.331994 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820229 2.742027 2.723898 4.581610 2.158311 38 H 6.858795 5.066142 4.644136 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022166 2.686853 4.590147 2.148079 41 H 4.899746 7.145542 6.290547 9.775039 6.920309 42 H 7.639173 10.054607 9.629461 13.928018 10.619025 43 H 6.510931 8.775452 8.659523 13.611420 9.864670 44 H 3.387544 5.160644 5.010402 9.858781 6.122884 45 H 2.569597 3.956154 3.547212 8.105813 4.479161 46 H 2.769332 4.791458 4.198203 8.597422 5.102202 47 H 2.685130 4.464736 4.392204 9.448012 5.588165 48 H 3.436935 5.698748 5.407212 10.257798 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031837 9.070837 9.025835 7.925217 6.718573 27 C 8.702370 9.609287 9.365988 8.151928 7.069587 28 C 10.082473 10.990700 10.724899 9.489887 8.430603 29 C 10.839076 11.846256 11.706692 10.527061 9.387249 30 C 10.316611 11.422697 11.445183 10.360493 9.132999 31 C 8.963094 10.091954 10.173919 9.140486 7.882349 32 H 7.932109 8.370629 8.093676 7.335641 6.839900 33 H 9.088254 10.046400 10.106997 9.216740 8.168241 34 H 5.105113 5.995806 5.839290 4.726778 3.539089 35 H 6.797044 8.065450 8.393844 7.543031 6.170828 36 H 2.929233 4.246296 5.260327 5.271280 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263777 9.056448 8.681539 7.414569 6.433125 42 H 11.915789 12.912231 12.744284 11.544224 10.425864 43 H 11.040893 12.199061 12.305119 11.267105 10.007122 44 H 7.076795 8.228998 8.539929 7.771917 6.543427 45 H 5.409920 6.503084 6.797927 6.086197 4.904878 46 H 6.455312 7.445025 7.325366 6.172343 4.940678 47 H 6.782599 7.941493 8.097301 7.135743 5.821686 48 H 7.837353 8.942438 8.944975 7.838054 6.554908 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626281 5.613429 6.430334 7.190190 7.201178 33 H 3.165580 3.688799 4.093457 4.082962 3.606026 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308998 8.318918 9.601054 10.029755 9.215692 37 H 8.331555 9.142565 10.508433 11.151119 10.504498 38 H 10.046133 10.630334 12.013497 12.839021 12.368977 39 H 8.149173 8.191929 9.477355 10.607101 10.581914 40 H 5.904971 6.139340 7.478301 8.484638 8.322830 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920367 4.975488 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423440 46 H 3.319641 3.649068 4.727848 5.433582 5.217391 47 H 4.007878 4.724287 5.633892 5.957081 5.405073 48 H 2.671973 3.194766 3.927386 4.236571 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466792 0.000000 33 H 3.108929 4.161388 0.000000 34 H 4.434595 5.023633 4.981208 0.000000 35 H 2.827908 7.126648 4.780178 3.483851 0.000000 36 H 7.860919 8.795608 8.574452 5.230546 5.211479 37 H 9.129073 8.393258 9.261701 5.632907 6.806448 38 H 11.022809 9.123346 10.880941 7.018016 8.931542 39 H 9.437715 7.382127 9.493402 5.012808 8.081811 40 H 7.130747 6.479278 7.590627 2.756777 5.632943 41 H 3.363415 5.279247 4.251987 3.182751 4.521279 42 H 3.383811 7.968548 4.847308 6.933355 6.052419 43 H 2.132497 7.986963 4.103277 6.554116 4.562710 44 H 2.800021 5.158785 2.677928 3.644737 2.561282 45 H 4.098952 4.602372 3.784029 2.559291 3.028782 46 H 4.242228 7.415056 6.259035 2.653801 3.060115 47 H 4.428847 8.596131 6.840328 3.881975 2.514163 48 H 3.069512 7.887964 5.750363 3.754789 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708589 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744375 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815243 10.099858 7.351940 5.456914 42 H 11.091022 12.233375 13.910185 11.583256 9.502997 43 H 9.723188 11.144966 13.113469 11.541358 9.239333 44 H 6.056305 7.087372 9.032845 8.286782 6.107749 45 H 4.864624 5.513167 7.318928 6.656053 4.598673 46 H 5.799010 6.885492 8.468992 6.399618 4.061926 47 H 5.351698 6.963003 8.869604 7.555445 5.164466 48 H 6.691908 8.110871 9.929658 8.105712 5.719927 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974595 4.513883 0.000000 45 H 4.571383 7.186945 6.069502 1.770132 0.000000 46 H 3.490851 6.387301 6.050754 4.763292 4.411551 47 H 4.893554 6.870193 5.983270 4.909123 4.829107 48 H 3.557953 5.131634 4.544973 4.417820 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511944187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000014 -0.000020 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2397 2220. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3043 2478. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 0.000000722 0.000000170 2 9 0.000000302 0.000001085 0.000000677 3 9 -0.000000562 0.000000475 0.000000057 4 8 -0.000000260 0.000000120 -0.000000008 5 7 0.000000639 0.000000012 0.000000434 6 7 0.000000698 -0.000000673 0.000000088 7 7 0.000000890 -0.000000726 0.000000316 8 7 0.000000069 -0.000000175 0.000000025 9 7 -0.000000546 -0.000002114 -0.000001163 10 6 0.000000901 -0.000000618 0.000000547 11 6 0.000001228 -0.000000005 0.000000378 12 6 0.000000438 0.000000180 0.000000441 13 6 0.000000236 0.000000406 0.000000100 14 6 -0.000000262 0.000000427 0.000000183 15 6 -0.000000430 0.000000865 -0.000000065 16 6 -0.000000747 0.000000697 0.000000026 17 6 -0.000000172 0.000000234 0.000000163 18 6 -0.000000104 0.000000030 -0.000000414 19 6 -0.000000216 -0.000001793 -0.000000849 20 6 -0.000000202 -0.000000576 -0.000000165 21 6 -0.000000117 -0.000000598 -0.000000407 22 6 -0.000000118 -0.000001127 -0.000000530 23 6 -0.000000461 -0.000001322 -0.000000770 24 6 -0.000000471 -0.000001177 -0.000000796 25 6 -0.000000505 -0.000000799 -0.000000585 26 6 -0.000000012 0.000000466 0.000000248 27 6 -0.000000254 0.000000397 0.000000056 28 6 0.000000102 0.000000482 -0.000000082 29 6 -0.000000106 0.000000963 0.000000449 30 6 0.000000126 0.000001133 0.000000513 31 6 0.000000170 0.000000925 0.000000514 32 1 0.000000999 -0.000001128 0.000000192 33 1 0.000000929 0.000000164 0.000000685 34 1 -0.000000148 -0.000000124 -0.000000183 35 1 -0.000000039 0.000000897 0.000000307 36 1 -0.000000004 0.000000201 0.000000072 37 1 0.000000049 -0.000000467 -0.000000208 38 1 -0.000000030 -0.000001242 -0.000000512 39 1 -0.000000656 -0.000001362 -0.000000913 40 1 -0.000000581 -0.000000575 -0.000000618 41 1 -0.000000263 0.000000082 -0.000000120 42 1 -0.000000039 0.000001106 0.000000385 43 1 0.000000292 0.000001422 0.000000721 44 1 0.000000647 0.000000504 0.000000654 45 1 0.000000634 -0.000000052 0.000000328 46 1 -0.000000829 0.000000560 -0.000000298 47 1 -0.000000803 0.000001039 -0.000000059 48 1 -0.000000631 0.000001056 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000072 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 3.09D-11 DEPred=-5.83D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.60199249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54884 0.45116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 0.00000 -0.00000 -0.01160 D106 3.12680 0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.083557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926418 6.673670 2 9 0 -1.989182 10.819262 2.821696 3 9 0 2.367808 9.375958 -0.054689 4 8 0 1.084457 8.418368 4.470078 5 7 0 1.125836 11.197550 5.089222 6 7 0 2.143370 10.918521 5.935402 7 7 0 2.702016 12.623218 4.566712 8 7 0 -0.492368 7.381517 6.489990 9 7 0 3.769348 4.254704 11.990061 10 6 0 3.060321 11.796703 5.583418 11 6 0 1.480093 12.213176 4.284133 12 6 0 -0.101806 10.427949 5.115953 13 6 0 -0.055073 9.191351 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369023 7.117978 3.443992 16 6 0 -1.478381 7.879587 5.803377 17 6 0 -2.193869 7.228639 8.034171 18 6 0 -0.874554 7.012707 7.765493 19 6 0 2.985409 4.722495 11.278586 20 6 0 0.121003 6.429782 8.682259 21 6 0 -0.114486 6.371302 10.060173 22 6 0 0.818205 5.809995 10.914142 23 6 0 2.013889 5.301825 10.397227 24 6 0 2.264418 5.361859 9.023748 25 6 0 1.322473 5.922343 8.177965 26 6 0 0.069886 9.649341 2.730046 27 6 0 1.179052 9.294857 1.966307 28 6 0 1.283540 9.734261 0.658466 29 6 0 0.320779 10.524763 0.057939 30 6 0 -0.791019 10.885649 0.808399 31 6 0 -0.892831 10.445733 2.114724 32 1 0 4.018916 11.848090 6.080558 33 1 0 0.824945 12.618503 3.526703 34 1 0 0.912619 7.973313 5.323012 35 1 0 -2.207692 8.974842 4.140724 36 1 0 -2.744138 7.002837 8.934778 37 1 0 -1.027582 6.782051 10.475291 38 1 0 0.628859 5.770769 11.980389 39 1 0 3.191693 4.967681 8.624584 40 1 0 1.511237 5.963519 7.112517 41 1 0 1.954039 8.677384 2.399038 42 1 0 0.441162 10.847262 -0.969010 43 1 0 -1.579463 11.502623 0.394531 44 1 0 -0.929754 11.081032 4.841470 45 1 0 -0.239942 10.104683 6.146946 46 1 0 -0.486927 6.499186 3.616892 47 1 0 -2.260034 6.514186 3.627457 48 1 0 -1.377311 7.427941 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482057 3.871449 5.596473 2.847613 0.000000 6 N 5.977209 5.175231 6.189593 3.085326 1.352499 7 N 7.665687 5.320402 5.658068 4.506284 2.188582 8 N 2.551362 5.245467 7.415607 2.764323 4.375253 9 N 9.342020 12.661477 13.163114 9.005270 10.139667 10 C 7.254661 5.837806 6.174773 4.068993 2.084573 11 C 6.630349 4.014672 5.259584 3.819904 1.343563 12 C 4.117902 2.996486 5.825909 2.421320 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697766 3.804123 5.594922 2.960309 5.057075 16 C 1.734566 4.218178 7.165837 2.938725 4.277948 17 C 1.718386 6.332801 9.531502 4.986546 5.953606 18 C 2.540037 6.338248 8.789375 4.083304 5.355081 19 C 8.187407 11.551455 12.266999 7.976771 9.148364 20 C 3.984808 7.620146 9.490119 4.756595 6.054025 21 C 4.699680 8.700252 10.839750 6.072653 7.038567 22 C 6.072287 9.922795 11.637552 6.957044 7.940408 23 C 6.758193 10.190945 11.223474 6.760753 7.982676 24 C 6.291555 9.292030 9.926818 5.609855 7.129667 25 C 4.977351 7.977249 8.988703 4.476072 6.116110 26 C 5.273591 2.369995 3.620765 2.360584 3.012921 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668799 29 C 7.835930 3.614001 2.350057 4.948441 5.139511 30 C 6.923996 2.343793 3.605867 4.797163 4.700751 31 C 5.610635 1.356952 4.059869 3.683418 3.672586 32 H 8.042967 6.912012 6.817539 4.792461 3.126637 33 H 6.810440 3.413740 5.071577 4.312589 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239726 35 H 2.847545 2.278040 6.220739 3.355054 4.117341 36 H 2.453638 7.246021 10.610099 6.049414 6.881905 37 H 4.423387 8.706392 11.363868 6.572734 7.289964 38 H 6.768909 10.780681 12.683234 7.976348 8.785506 39 H 7.115220 9.734268 9.769415 5.797207 7.455053 40 H 4.919306 7.364939 7.984190 3.631929 5.624707 41 H 6.569801 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106853 43 H 7.360229 2.554600 4.506157 5.763608 5.426955 44 H 4.183803 2.295735 6.144393 3.359279 2.073743 45 H 3.538320 3.824625 6.766955 2.722054 2.044135 46 H 4.193656 4.642431 5.468623 2.623059 5.181060 47 H 3.433571 4.388200 6.569998 3.939739 5.961105 48 H 4.592873 3.472057 4.882123 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432614 0.000000 9 N 9.149271 11.237319 7.628234 0.000000 10 C 1.317533 1.358382 5.739106 9.921166 0.000000 11 C 2.200627 1.319500 5.665804 11.311909 2.087752 12 C 2.439872 3.603095 3.364709 10.017392 3.477220 13 C 3.301295 4.419161 2.967135 9.999874 4.296951 14 C 4.615489 5.900661 2.476434 10.045381 5.733948 15 C 5.743532 6.938409 3.180578 10.374801 6.788718 16 C 4.729654 6.442600 1.300666 8.885578 5.999332 17 C 6.068914 8.068113 2.302819 7.749407 7.381051 18 C 5.264265 7.382540 1.381664 6.857068 6.567443 19 C 8.224924 10.370680 6.488141 1.157405 9.082124 20 C 5.637728 7.871342 2.467401 5.383580 6.859027 21 C 6.541319 8.786197 3.729549 4.825828 7.717235 22 C 7.255408 9.500454 4.874464 3.505107 8.323724 23 C 7.174393 9.384627 5.086545 2.591374 8.151761 24 C 6.358383 8.531355 4.254271 3.505655 7.340065 25 C 5.537577 7.736021 2.876125 4.827037 6.652811 26 C 4.022992 4.375545 4.426775 11.337372 4.657853 27 C 4.395442 4.489935 5.188277 11.514704 4.783502 28 C 5.476115 5.062858 6.534212 12.830036 5.627234 29 C 6.166155 5.513877 7.205032 13.913368 6.297130 30 C 5.907443 5.417135 6.681962 13.776645 6.201906 31 C 4.903023 4.865862 5.356561 12.553368 5.429951 32 H 2.098294 2.150995 6.361571 9.625177 1.081061 33 H 3.229553 2.145934 6.159740 12.257694 3.146797 34 H 3.250234 5.039400 1.919908 8.150981 4.393033 35 H 5.092201 6.131668 3.316636 10.936947 6.147864 36 H 6.943815 8.962660 3.345274 7.701460 8.240419 37 H 6.912012 9.107164 4.065518 5.629614 8.110986 38 H 8.083005 10.306147 5.830621 3.487293 9.118395 39 H 6.613863 8.678328 4.894425 3.488332 7.476730 40 H 5.131981 7.228463 2.532329 5.639995 6.226061 41 H 4.190992 4.563758 4.939642 10.716491 4.592851 42 H 7.111505 6.237764 8.277653 14.915635 7.120094 43 H 6.700889 6.082260 7.437735 14.683270 6.966967 44 H 3.266067 3.955197 4.073737 10.944527 4.121088 45 H 2.527303 4.182735 2.756271 9.189050 3.751297 46 H 5.641319 6.969598 3.005533 9.657305 6.671872 47 H 6.641894 7.926186 3.474335 10.554234 7.748351 48 H 6.090514 6.952426 4.187092 11.338873 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391026 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976853 2.526393 1.506939 2.481673 17 C 7.239226 4.809190 4.825265 3.916772 4.665014 18 C 6.686487 4.391023 4.274989 3.672852 4.350971 19 C 10.358506 8.947690 8.922362 8.919753 9.277945 20 C 7.391772 5.362232 5.284863 4.937153 5.489374 21 C 8.368561 6.395456 6.521923 6.142965 6.775341 22 C 9.240987 7.469332 7.586046 7.340183 7.892903 23 C 9.242382 7.658013 7.620099 7.538594 7.942920 24 C 8.367775 6.821668 6.596156 6.599913 6.886184 25 C 7.400091 5.630717 5.345063 5.240328 5.575320 26 C 3.313174 2.515603 1.525463 2.537329 2.997995 27 C 3.738921 3.583959 2.536365 3.621036 3.662655 28 C 4.396489 4.719065 3.806066 4.763654 4.651901 29 C 4.696325 5.076560 4.348409 5.118541 5.091853 30 C 4.359014 4.386288 3.844260 4.417084 4.634198 31 C 3.668918 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221942 6.637960 7.639065 33 H 1.080374 2.860613 3.598094 4.874939 5.922508 34 H 4.402015 2.664052 1.930563 2.481865 3.077045 35 H 4.909902 2.738129 2.163833 1.091722 2.153310 36 H 8.162123 5.770332 5.884799 4.952558 5.661530 37 H 8.609064 6.547681 6.810596 6.305278 7.047594 38 H 10.072813 8.327285 8.545055 8.269005 8.869981 39 H 8.617789 7.278198 6.938108 7.076295 7.229276 40 H 6.859952 5.149690 4.633928 4.619292 4.804867 41 H 4.034853 3.830483 2.733434 3.865115 3.816597 42 H 5.526357 6.123513 5.431217 6.168415 6.054660 43 H 4.999478 5.062630 4.689744 5.088638 5.344961 44 H 2.720246 1.089659 2.184908 2.813067 4.225127 45 H 3.297626 1.089279 2.176735 2.737726 4.183442 46 H 6.079808 4.222639 2.784074 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761904 10.288422 6.767349 27 C 4.877298 7.243260 6.561712 10.530335 7.377814 28 C 6.126836 8.530623 7.910377 11.865964 8.755132 29 C 6.576016 8.989336 8.553932 12.910054 9.549224 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479223 7.764551 32 H 6.785728 7.984650 7.082795 8.880414 7.163843 33 H 5.739849 7.647296 7.230531 11.274140 8.085515 34 H 2.440577 4.189892 3.175290 7.094585 3.780699 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742031 2.723898 4.581610 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775032 6.920304 42 H 7.639172 10.054605 9.629458 13.928014 10.619022 43 H 6.510930 8.775450 8.659522 13.611423 9.864671 44 H 3.387551 5.160645 5.010412 9.858801 6.122898 45 H 2.569596 3.956145 3.547216 8.105835 4.479173 46 H 2.769332 4.791461 4.198196 8.597401 5.102190 47 H 2.685131 4.464745 4.392200 9.447994 5.588156 48 H 3.436934 5.698752 5.407208 10.257781 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025835 7.925223 6.718580 27 C 8.702361 9.609278 9.365984 8.151930 7.069591 28 C 10.082463 10.990691 10.724894 9.489888 8.430605 29 C 10.839068 11.846249 11.706690 10.527063 9.387251 30 C 10.316606 11.422693 11.445183 10.360498 9.133004 31 C 8.963090 10.091951 10.173921 9.140493 7.882355 32 H 7.932059 8.370584 8.093661 7.335655 6.839912 33 H 9.088249 10.046396 10.107000 9.216749 8.168251 34 H 5.105103 5.995797 5.839289 4.726785 3.539098 35 H 6.797045 8.065451 8.393845 7.543033 6.170829 36 H 2.929236 4.246298 5.260325 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056436 8.681533 7.414569 6.433128 42 H 11.915781 12.912224 12.744280 11.544225 10.425866 43 H 11.040890 12.199059 12.305121 11.267111 10.007128 44 H 7.076799 8.229006 8.539947 7.771945 6.543455 45 H 5.409919 6.503090 6.797947 6.086229 4.904910 46 H 6.455303 7.445012 7.325346 6.172318 4.940654 47 H 6.782598 7.941487 8.097285 7.135719 5.821663 48 H 7.837347 8.942429 8.944960 7.838035 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626301 5.613455 6.430368 7.190226 7.201210 33 H 3.165548 3.688746 4.093402 4.082923 3.606009 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308995 8.318915 9.601052 10.029753 9.215689 37 H 8.331542 9.142550 10.508419 11.151107 10.504488 38 H 10.046124 10.630322 12.013485 12.839011 12.368970 39 H 8.149184 8.191936 9.477361 10.607107 10.581923 40 H 5.904983 6.139351 7.478309 8.484646 8.322839 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920364 4.975484 4.040184 45 H 3.461002 4.488552 5.708031 6.129183 5.423438 46 H 3.319641 3.649068 4.727848 5.433582 5.217391 47 H 4.007877 4.724285 5.633889 5.957079 5.405071 48 H 2.671970 3.194763 3.927383 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466815 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023629 4.981184 0.000000 35 H 2.827907 7.126651 4.780186 3.483850 0.000000 36 H 7.860916 8.795564 8.574457 5.230540 5.211480 37 H 9.129063 8.393186 9.261689 5.632891 6.806447 38 H 11.022803 9.123285 10.880933 7.018004 8.931543 39 H 9.437726 7.382168 9.493416 5.012821 8.081813 40 H 7.130759 6.479318 7.590643 2.756799 5.632944 41 H 3.363415 5.279269 4.251928 3.182750 4.521278 42 H 3.383811 7.968588 4.847270 6.933354 6.052418 43 H 2.132497 7.986995 4.103276 6.554115 4.562709 44 H 2.800020 5.158784 2.677947 3.644742 2.561290 45 H 4.098951 4.602363 3.784038 2.559297 3.028781 46 H 4.242228 7.415055 6.259008 2.653795 3.060115 47 H 4.428845 8.596130 6.840317 3.881970 2.514162 48 H 3.069510 7.887971 5.750340 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744369 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815226 10.099842 7.351946 5.456925 42 H 11.091021 12.233363 13.910174 11.583261 9.503004 43 H 9.723186 11.144958 13.113464 11.541368 9.239342 44 H 6.056305 7.087365 9.032848 8.286817 6.107784 45 H 4.864612 5.513150 7.318926 6.656095 4.598716 46 H 5.799015 6.885488 8.468981 6.399588 4.061895 47 H 5.351709 6.963010 8.869602 7.555414 5.164433 48 H 6.691914 8.110870 9.929652 8.105689 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974591 4.513881 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490850 6.387301 6.050754 4.763297 4.411551 47 H 4.893552 6.870191 5.983268 4.909130 4.829107 48 H 3.557949 5.131632 4.544972 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515555720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3600 3433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 708. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000043 0.000000687 0.000000224 2 9 0.000000350 0.000001100 0.000000654 3 9 -0.000000416 0.000000420 -0.000000043 4 8 -0.000000151 -0.000000008 -0.000000070 5 7 0.000000678 -0.000000063 0.000000315 6 7 0.000000773 -0.000000682 0.000000233 7 7 0.000000843 -0.000000538 0.000000473 8 7 -0.000000112 0.000000027 -0.000000116 9 7 -0.000000415 -0.000002141 -0.000001073 10 6 0.000000924 -0.000000751 0.000000275 11 6 0.000001095 -0.000000033 0.000000522 12 6 0.000000485 0.000000124 0.000000376 13 6 0.000000051 0.000000336 0.000000145 14 6 -0.000000179 0.000000644 0.000000189 15 6 -0.000000574 0.000000844 -0.000000050 16 6 -0.000000319 0.000000512 0.000000068 17 6 -0.000000164 0.000000256 0.000000075 18 6 -0.000000153 -0.000000053 -0.000000208 19 6 -0.000000642 -0.000001629 -0.000001166 20 6 -0.000000224 -0.000000522 -0.000000288 21 6 -0.000000104 -0.000000689 -0.000000275 22 6 -0.000000012 -0.000001174 -0.000000601 23 6 -0.000000277 -0.000001386 -0.000000689 24 6 -0.000000501 -0.000001168 -0.000000589 25 6 -0.000000377 -0.000000786 -0.000000588 26 6 0.000000002 0.000000535 0.000000243 27 6 -0.000000163 0.000000367 0.000000031 28 6 -0.000000124 0.000000562 0.000000067 29 6 -0.000000050 0.000000957 0.000000371 30 6 0.000000150 0.000001132 0.000000540 31 6 0.000000144 0.000000966 0.000000486 32 1 0.000001006 -0.000001150 0.000000182 33 1 0.000000925 0.000000208 0.000000713 34 1 -0.000000167 -0.000000131 -0.000000171 35 1 -0.000000021 0.000000926 0.000000342 36 1 -0.000000026 0.000000228 0.000000071 37 1 0.000000042 -0.000000510 -0.000000178 38 1 -0.000000072 -0.000001246 -0.000000536 39 1 -0.000000660 -0.000001319 -0.000000941 40 1 -0.000000545 -0.000000582 -0.000000604 41 1 -0.000000291 0.000000081 -0.000000142 42 1 -0.000000052 0.000001103 0.000000399 43 1 0.000000285 0.000001431 0.000000734 44 1 0.000000637 0.000000489 0.000000591 45 1 0.000000544 0.000000012 0.000000361 46 1 -0.000000774 0.000000550 -0.000000275 47 1 -0.000000772 0.000001041 -0.000000068 48 1 -0.000000638 0.000001024 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002141 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000041 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -6.00D-11 DEPred=-3.08D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.58672354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85719 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91183 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15747 -0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 -0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27111 -0.00000 0.00000 -0.00001 -0.00001 1.27110 D6 -0.83632 -0.00000 0.00000 -0.00001 -0.00001 -0.83633 D7 -2.93515 0.00000 0.00000 -0.00001 -0.00001 -2.93516 D8 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 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3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.462720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926402 6.673664 2 9 0 -1.989172 10.819273 2.821705 3 9 0 2.367800 9.375948 -0.054696 4 8 0 1.084457 8.418355 4.470072 5 7 0 1.125847 11.197544 5.089218 6 7 0 2.143398 10.918501 5.935374 7 7 0 2.702011 12.623229 4.566708 8 7 0 -0.492368 7.381520 6.489992 9 7 0 3.769347 4.254724 11.990074 10 6 0 3.060339 11.796693 5.583390 11 6 0 1.480085 12.213188 4.284144 12 6 0 -0.101794 10.427941 5.115956 13 6 0 -0.055069 9.191346 4.179759 14 6 0 -1.351211 8.339299 4.373916 15 6 0 -1.369035 7.117983 3.443990 16 6 0 -1.478381 7.879585 5.803376 17 6 0 -2.193875 7.228623 8.034165 18 6 0 -0.874557 7.012702 7.765493 19 6 0 2.985407 4.722510 11.278596 20 6 0 0.121000 6.429781 8.682261 21 6 0 -0.114501 6.371281 10.060172 22 6 0 0.818190 5.809979 10.914143 23 6 0 2.013888 5.301835 10.397234 24 6 0 2.264429 5.361889 9.023759 25 6 0 1.322484 5.922368 8.177973 26 6 0 0.069888 9.649340 2.730047 27 6 0 1.179050 9.294850 1.966304 28 6 0 1.283536 9.734256 0.658463 29 6 0 0.320778 10.524765 0.057940 30 6 0 -0.791015 10.885657 0.808405 31 6 0 -0.892826 10.445739 2.114729 32 1 0 4.018943 11.848074 6.080513 33 1 0 0.824922 12.618528 3.526735 34 1 0 0.912621 7.973304 5.323009 35 1 0 -2.207690 8.974850 4.140729 36 1 0 -2.744146 7.002815 8.934769 37 1 0 -1.027609 6.782010 10.475286 38 1 0 0.628834 5.770736 11.980388 39 1 0 3.191715 4.967731 8.624599 40 1 0 1.511258 5.963560 7.112528 41 1 0 1.954034 8.677371 2.399030 42 1 0 0.441160 10.847265 -0.969008 43 1 0 -1.579456 11.502636 0.394541 44 1 0 -0.929744 11.081025 4.841481 45 1 0 -0.239923 10.104672 6.146950 46 1 0 -0.486942 6.499185 3.616885 47 1 0 -2.260049 6.514195 3.627456 48 1 0 -1.377325 7.427948 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917748 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647809 4.234231 4.799737 0.000000 5 N 5.482074 3.871440 5.596473 2.847621 0.000000 6 N 5.977238 5.175222 6.189569 3.085320 1.352499 7 N 7.665703 5.320385 5.658083 4.506305 2.188582 8 N 2.551362 5.245465 7.415608 2.764323 4.375252 9 N 9.342021 12.661471 13.163121 9.005270 10.139657 10 C 7.254687 5.837792 6.174758 4.069000 2.084573 11 C 6.630360 4.014657 5.259610 3.819928 1.343563 12 C 4.117916 2.996486 5.825910 2.421321 1.449174 13 C 4.045207 2.869706 4.882109 1.407237 2.499302 14 C 2.847114 2.994433 5.875227 2.438847 3.849291 15 C 3.697755 3.804124 5.594921 2.960309 5.057077 16 C 1.734566 4.218179 7.165837 2.938726 4.277952 17 C 1.718386 6.332804 9.531503 4.986550 5.953621 18 C 2.540037 6.338248 8.789378 4.083307 5.355087 19 C 8.187407 11.551449 12.267006 7.976772 9.148357 20 C 3.984808 7.620143 9.490123 4.756597 6.054026 21 C 4.699679 8.700255 10.839760 6.072663 7.038584 22 C 6.072286 9.922795 11.637562 6.957053 7.940420 23 C 6.758193 10.190940 11.223480 6.760754 7.982671 24 C 6.291557 9.292020 9.926817 5.609848 7.129646 25 C 4.977353 7.977240 8.988701 4.476063 6.116090 26 C 5.273595 2.369995 3.620765 2.360584 3.012918 27 C 6.427574 3.618454 2.346091 2.654438 3.657276 28 C 7.590286 4.070319 1.346332 4.037275 4.668797 29 C 7.835932 3.614001 2.350057 4.948441 5.139506 30 C 6.923998 2.343793 3.605867 4.797163 4.700744 31 C 5.610639 1.356952 4.059869 3.683418 3.672579 32 H 8.042998 6.911997 6.817512 4.792463 3.126637 33 H 6.810441 3.413724 5.071632 4.312621 2.133332 34 H 4.118750 4.772469 5.744969 0.977292 3.239729 35 H 2.847546 2.278041 6.220738 3.355053 4.117338 36 H 2.453638 7.246025 10.610100 6.049419 6.881922 37 H 4.423386 8.706400 11.363883 6.572750 7.289995 38 H 6.768908 10.780684 12.683249 7.976361 8.785527 39 H 7.115222 9.734255 9.769410 5.797192 7.455018 40 H 4.919309 7.364925 7.984181 3.631908 5.624670 41 H 6.569802 4.507247 2.584566 2.261076 3.778131 42 H 8.867534 4.502978 2.590885 5.991413 6.106849 43 H 7.360232 2.554600 4.506157 5.763608 5.426946 44 H 4.183810 2.295734 6.144398 3.359280 2.073742 45 H 3.538340 3.824628 6.766954 2.722052 2.044136 46 H 4.193646 4.642431 5.468622 2.623058 5.181064 47 H 3.433554 4.388201 6.569997 3.939739 5.961107 48 H 4.592864 3.472058 4.882123 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445796 6.432620 0.000000 9 N 9.149264 11.237324 7.628235 0.000000 10 C 1.317533 1.358382 5.739112 9.921169 0.000000 11 C 2.200627 1.319500 5.665806 11.311906 2.087752 12 C 2.439873 3.603094 3.364700 10.017377 3.477220 13 C 3.301289 4.419168 2.967133 9.999871 4.296951 14 C 4.615488 5.900664 2.476435 10.045383 5.733949 15 C 5.743528 6.938418 3.180586 10.374814 6.788719 16 C 4.729664 6.442607 1.300666 8.885578 5.999342 17 C 6.068943 8.068131 2.302819 7.749407 7.381079 18 C 5.264281 7.382552 1.381665 6.857068 6.567461 19 C 8.224920 10.370686 6.488142 1.157405 9.082129 20 C 5.637738 7.871352 2.467402 5.383580 6.859042 21 C 6.541352 8.786225 3.729551 4.825828 7.717272 22 C 7.255434 9.500479 4.874466 3.505106 8.323756 23 C 7.174393 9.384634 5.086546 2.591373 8.151769 24 C 6.358357 8.531344 4.254270 3.505655 7.340049 25 C 5.537553 7.736011 2.876125 4.827037 6.652796 26 C 4.022976 4.375547 4.426774 11.337371 4.657842 27 C 4.395421 4.489947 5.188278 11.514707 4.783490 28 C 5.476092 5.062866 6.534212 12.830040 5.627218 29 C 6.166134 5.513875 7.205032 13.913370 6.297110 30 C 5.907425 5.417124 6.681961 13.776643 6.201886 31 C 4.903008 4.865852 5.356560 12.553364 5.429935 32 H 2.098294 2.150995 6.361580 9.625184 1.081061 33 H 3.229553 2.145934 6.159741 12.257690 3.146797 34 H 3.250229 5.039415 1.919909 8.150980 4.393039 35 H 5.092200 6.131664 3.316635 10.936945 6.147861 36 H 6.943850 8.962680 3.345274 7.701460 8.240452 37 H 6.912065 9.107206 4.065521 5.629613 8.111042 38 H 8.083043 10.306181 5.830623 3.487293 9.118441 39 H 6.613816 8.678302 4.894424 3.488332 7.476693 40 H 5.131933 7.228436 2.532327 5.639995 6.226023 41 H 4.190972 4.563780 4.939644 10.716496 4.592845 42 H 7.111483 6.237761 8.277654 14.915637 7.120073 43 H 6.700873 6.082243 7.437734 14.683267 6.966945 44 H 3.266071 3.955191 4.073724 10.944507 4.121088 45 H 2.527311 4.182735 2.756259 9.189029 3.751302 46 H 5.641315 6.969612 3.005543 9.657323 6.671876 47 H 6.641893 7.926193 3.474343 10.554250 7.748354 48 H 6.090507 6.952433 4.187099 11.338887 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391036 1.551714 0.000000 14 C 4.799095 2.544424 1.563223 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462664 2.976853 2.526394 1.506939 2.481672 17 C 7.239236 4.809198 4.825269 3.916772 4.665009 18 C 6.686493 4.391021 4.274989 3.672853 4.350975 19 C 10.358505 8.947675 8.922359 8.919755 9.277958 20 C 7.391775 5.362224 5.284862 4.937155 5.489382 21 C 8.368577 6.395461 6.521929 6.142968 6.775344 22 C 9.241000 7.469332 7.586050 7.340186 7.892909 23 C 9.242382 7.658001 7.620097 7.538597 7.942932 24 C 8.367762 6.821643 6.596147 6.599914 6.886200 25 C 7.400078 5.630693 5.345052 5.240329 5.575336 26 C 3.313184 2.515603 1.525463 2.537329 2.997996 27 C 3.738944 3.583960 2.536365 3.621035 3.662655 28 C 4.396509 4.719066 3.806066 4.763653 4.651900 29 C 4.696335 5.076561 4.348409 5.118541 5.091853 30 C 4.359013 4.386289 3.844260 4.417084 4.634197 31 C 3.668916 3.103774 2.557281 3.122681 3.614923 32 H 3.131461 4.464036 5.221939 6.637961 7.639065 33 H 1.080374 2.860612 3.598111 4.874944 5.922524 34 H 4.402030 2.664048 1.930562 2.481867 3.077050 35 H 4.909897 2.738127 2.163832 1.091723 2.153310 36 H 8.162134 5.770341 5.884804 4.952558 5.661523 37 H 8.609092 6.547699 6.810609 6.305282 7.047593 38 H 10.072834 8.327292 8.545063 8.269008 8.869985 39 H 8.617765 7.278164 6.938093 7.076295 7.229297 40 H 6.859925 5.149654 4.633909 4.619292 4.804888 41 H 4.034882 3.830484 2.733434 3.865115 3.816597 42 H 5.526366 6.123514 5.431217 6.168414 6.054659 43 H 4.999469 5.062630 4.689744 5.088637 5.344960 44 H 2.720237 1.089659 2.184907 2.813062 4.225122 45 H 3.297622 1.089279 2.176735 2.737727 4.183443 46 H 6.079823 4.222639 2.784074 2.169349 1.091280 47 H 6.848238 4.710743 3.511995 2.171219 1.091845 48 H 5.884030 4.244480 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451988 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452122 2.418947 25 C 4.161040 3.753900 2.487159 3.717370 1.398334 26 C 3.869693 6.254451 5.761905 10.288421 6.767350 27 C 4.877298 7.243263 6.561714 10.530337 7.377816 28 C 6.126836 8.530625 7.910379 11.865968 8.755134 29 C 6.576016 8.989338 8.553934 12.910056 9.549226 30 C 5.870152 8.219095 7.962904 12.722840 9.093086 31 C 4.531461 6.861653 6.611899 11.479220 7.764550 32 H 6.785741 7.984685 7.082818 8.880424 7.163864 33 H 5.739850 7.647296 7.230531 11.274137 8.085514 34 H 2.440579 4.189897 3.175293 7.094584 3.780701 35 H 2.120352 4.267123 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820229 2.742027 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644136 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022166 2.686853 4.590147 2.148079 41 H 4.899746 7.145542 6.290546 9.775037 6.920308 42 H 7.639172 10.054606 9.629460 13.928016 10.619024 43 H 6.510930 8.775452 8.659522 13.611420 9.864670 44 H 3.387545 5.160646 5.010404 9.858782 6.122886 45 H 2.569598 3.956156 3.547213 8.105814 4.479162 46 H 2.769332 4.791457 4.198201 8.597418 5.102200 47 H 2.685130 4.464736 4.392203 9.448010 5.588164 48 H 3.436934 5.698747 5.407211 10.257795 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410213 2.784523 2.405872 1.384468 0.000000 26 C 8.031837 9.070837 9.025835 7.925217 6.718572 27 C 8.702370 9.609286 9.365987 8.151926 7.069586 28 C 10.082472 10.990699 10.724898 9.489885 8.430601 29 C 10.839075 11.846256 11.706691 10.527059 9.387247 30 C 10.316611 11.422697 11.445183 10.360492 9.132998 31 C 8.963095 10.091954 10.173919 9.140486 7.882348 32 H 7.932106 8.370627 8.093675 7.335639 6.839899 33 H 9.088257 10.046402 10.106998 9.216738 8.168240 34 H 5.105113 5.995805 5.839289 4.726778 3.539089 35 H 6.797045 8.065451 8.393844 7.543031 6.170828 36 H 2.929232 4.246295 5.260326 5.271279 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263776 9.056447 8.681538 7.414567 6.433124 42 H 11.915789 12.912231 12.744283 11.544222 10.425863 43 H 11.040894 12.199061 12.305118 11.267105 10.007121 44 H 7.076797 8.229000 8.539930 7.771918 6.543429 45 H 5.409922 6.503086 6.797928 6.086198 4.904879 46 H 6.455310 7.445022 7.325362 6.172339 4.940674 47 H 6.782598 7.941491 8.097299 7.135741 5.821684 48 H 7.837351 8.942436 8.944972 7.838051 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626285 5.613436 6.430342 7.190198 7.201185 33 H 3.165575 3.688792 4.093450 4.082958 3.606024 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308998 8.318918 9.601053 10.029755 9.215692 37 H 8.331555 9.142564 10.508432 11.151119 10.504498 38 H 10.046133 10.630334 12.013497 12.839021 12.368977 39 H 8.149172 8.191927 9.477353 10.607099 10.581913 40 H 5.904969 6.139338 7.478299 8.484636 8.322828 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987991 4.920369 4.975489 4.040187 45 H 3.461002 4.488552 5.708031 6.129184 5.423440 46 H 3.319641 3.649067 4.727847 5.433580 5.217390 47 H 4.007877 4.724285 5.633889 5.957078 5.405071 48 H 2.671971 3.194763 3.927383 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466796 0.000000 33 H 3.108928 4.161388 0.000000 34 H 4.434595 5.023633 4.981204 0.000000 35 H 2.827907 7.126650 4.780180 3.483851 0.000000 36 H 7.860919 8.795606 8.574457 5.230545 5.211480 37 H 9.129073 8.393254 9.261705 5.632906 6.806449 38 H 11.022809 9.123344 10.880945 7.018015 8.931543 39 H 9.437714 7.382127 9.493399 5.012807 8.081811 40 H 7.130746 6.479278 7.590624 2.756777 5.632942 41 H 3.363415 5.279253 4.251979 3.182751 4.521278 42 H 3.383811 7.968557 4.847304 6.933355 6.052418 43 H 2.132497 7.986969 4.103278 6.554116 4.562709 44 H 2.800023 5.158785 2.677933 3.644737 2.561284 45 H 4.098952 4.602369 3.784031 2.559290 3.028783 46 H 4.242228 7.415057 6.259031 2.653801 3.060115 47 H 4.428846 8.596132 6.840327 3.881975 2.514162 48 H 3.069511 7.887965 5.750359 3.754789 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708589 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744374 4.292301 4.950951 2.470216 0.000000 41 H 8.221491 8.815242 10.099856 7.351938 5.456911 42 H 11.091022 12.233374 13.910184 11.583254 9.502995 43 H 9.723188 11.144966 13.113469 11.541357 9.239331 44 H 6.056308 7.087374 9.032847 8.286783 6.107749 45 H 4.864626 5.513168 7.318930 6.656054 4.598673 46 H 5.799009 6.885490 8.468989 6.399614 4.061923 47 H 5.351698 6.963002 8.869602 7.555443 5.164463 48 H 6.691908 8.110870 9.929657 8.105708 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974596 4.513885 0.000000 45 H 4.571382 7.186945 6.069503 1.770132 0.000000 46 H 3.490849 6.387299 6.050753 4.763294 4.411551 47 H 4.893552 6.870190 5.983268 4.909125 4.829107 48 H 3.557950 5.131631 4.544971 4.417822 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512025914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 0.000000719 0.000000177 2 9 0.000000284 0.000001112 0.000000675 3 9 -0.000000498 0.000000457 0.000000009 4 8 -0.000000264 0.000000065 -0.000000048 5 7 0.000000661 -0.000000427 0.000000496 6 7 0.000000555 -0.000000399 0.000000092 7 7 0.000001292 -0.000000576 0.000000378 8 7 -0.000000063 -0.000000139 0.000000049 9 7 -0.000000543 -0.000002097 -0.000001175 10 6 0.000000878 -0.000000761 0.000000429 11 6 0.000000938 -0.000000018 0.000000553 12 6 0.000000464 0.000000215 0.000000441 13 6 0.000000254 0.000000496 0.000000102 14 6 -0.000000231 0.000000457 0.000000177 15 6 -0.000000477 0.000000834 -0.000000082 16 6 -0.000000573 0.000000642 0.000000035 17 6 -0.000000047 0.000000240 0.000000102 18 6 -0.000000129 -0.000000032 -0.000000284 19 6 -0.000000152 -0.000001874 -0.000000759 20 6 -0.000000207 -0.000000537 -0.000000282 21 6 -0.000000083 -0.000000657 -0.000000421 22 6 -0.000000211 -0.000001065 -0.000000490 23 6 -0.000000495 -0.000001287 -0.000000786 24 6 -0.000000485 -0.000001170 -0.000000914 25 6 -0.000000515 -0.000000752 -0.000000558 26 6 0.000000010 0.000000487 0.000000230 27 6 -0.000000297 0.000000428 0.000000101 28 6 0.000000036 0.000000502 -0.000000009 29 6 -0.000000092 0.000000969 0.000000409 30 6 0.000000113 0.000001149 0.000000519 31 6 0.000000277 0.000000860 0.000000520 32 1 0.000000966 -0.000001115 0.000000164 33 1 0.000000879 0.000000192 0.000000576 34 1 -0.000000150 -0.000000131 -0.000000189 35 1 -0.000000036 0.000000917 0.000000327 36 1 -0.000000025 0.000000231 0.000000067 37 1 0.000000062 -0.000000470 -0.000000178 38 1 -0.000000020 -0.000001230 -0.000000517 39 1 -0.000000640 -0.000001381 -0.000000919 40 1 -0.000000568 -0.000000614 -0.000000579 41 1 -0.000000272 0.000000090 -0.000000142 42 1 -0.000000047 0.000001108 0.000000381 43 1 0.000000281 0.000001426 0.000000715 44 1 0.000000676 0.000000461 0.000000643 45 1 0.000000600 0.000000022 0.000000289 46 1 -0.000000822 0.000000568 -0.000000289 47 1 -0.000000786 0.000001042 -0.000000065 48 1 -0.000000637 0.000001042 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 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= 5.37D-11 DEPred=-9.46D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-8.56576140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.229492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926434 6.673676 2 9 0 -1.989194 10.819251 2.821686 3 9 0 2.367814 9.375965 -0.054682 4 8 0 1.084457 8.418386 4.470085 5 7 0 1.125825 11.197556 5.089228 6 7 0 2.143337 10.918542 5.935440 7 7 0 2.702027 12.623202 4.566721 8 7 0 -0.492368 7.381516 6.489987 9 7 0 3.769350 4.254687 11.990046 10 6 0 3.060302 11.796710 5.583457 11 6 0 1.480108 12.213160 4.284123 12 6 0 -0.101820 10.427959 5.115949 13 6 0 -0.055077 9.191358 4.179760 14 6 0 -1.351210 8.339295 4.373914 15 6 0 -1.369010 7.117974 3.443995 16 6 0 -1.478381 7.879591 5.803376 17 6 0 -2.193864 7.228654 8.034176 18 6 0 -0.874551 7.012713 7.765493 19 6 0 2.985411 4.722482 11.278573 20 6 0 0.121006 6.429783 8.682256 21 6 0 -0.114470 6.371324 10.060173 22 6 0 0.818221 5.810012 10.914139 23 6 0 2.013892 5.301817 10.397217 24 6 0 2.264407 5.361831 9.023735 25 6 0 1.322463 5.922320 8.177955 26 6 0 0.069882 9.649344 2.730045 27 6 0 1.179053 9.294863 1.966311 28 6 0 1.283541 9.734264 0.658468 29 6 0 0.320777 10.524757 0.057936 30 6 0 -0.791025 10.885640 0.808392 31 6 0 -0.892838 10.445727 2.114718 32 1 0 4.018885 11.848104 6.080619 33 1 0 0.824982 12.618471 3.526666 34 1 0 0.912617 7.973325 5.323017 35 1 0 -2.207696 8.974833 4.140717 36 1 0 -2.744130 7.002858 8.934786 37 1 0 -1.027555 6.782093 10.475294 38 1 0 0.628886 5.770801 11.980388 39 1 0 3.191672 4.967633 8.624566 40 1 0 1.511216 5.963482 7.112505 41 1 0 1.954042 8.677397 2.399046 42 1 0 0.441161 10.847254 -0.969014 43 1 0 -1.579472 11.502607 0.394519 44 1 0 -0.929765 11.081043 4.841459 45 1 0 -0.239962 10.104695 6.146942 46 1 0 -0.486911 6.499187 3.616901 47 1 0 -2.260018 6.514176 3.627457 48 1 0 -1.377295 7.427933 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917735 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647800 4.234230 4.799738 0.000000 5 N 5.482040 3.871461 5.596476 2.847602 0.000000 6 N 5.977176 5.175243 6.189629 3.085332 1.352499 7 N 7.665671 5.320426 5.658057 4.506256 2.188582 8 N 2.551362 5.245469 7.415603 2.764323 4.375253 9 N 9.342020 12.661483 13.163103 9.005268 10.139671 10 C 7.254631 5.837826 6.174800 4.068984 2.084573 11 C 6.630342 4.014693 5.259556 3.819874 1.343564 12 C 4.117890 2.996487 5.825909 2.421318 1.449174 13 C 4.045195 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875227 2.438848 3.849290 15 C 3.697777 3.804123 5.594919 2.960309 5.057073 16 C 1.734565 4.218177 7.165836 2.938725 4.277943 17 C 1.718387 6.332798 9.531499 4.986541 5.953590 18 C 2.540037 6.338249 8.789371 4.083300 5.355073 19 C 8.187406 11.551460 12.266989 7.976769 9.148368 20 C 3.984808 7.620148 9.490112 4.756592 6.054021 21 C 4.699681 8.700250 10.839737 6.072641 7.038547 22 C 6.072287 9.922795 11.637538 6.957034 7.940393 23 C 6.758192 10.190950 11.223464 6.760750 7.982678 24 C 6.291554 9.292039 9.926814 5.609861 7.129685 25 C 4.977349 7.977257 8.988701 4.476080 6.116128 26 C 5.273587 2.369995 3.620764 2.360584 3.012926 27 C 6.427569 3.618454 2.346091 2.654439 3.657279 28 C 7.590283 4.070320 1.346331 4.037275 4.668804 29 C 7.835928 3.614001 2.350056 4.948441 5.139520 30 C 6.923993 2.343793 3.605867 4.797163 4.700763 31 C 5.610631 1.356952 4.059869 3.683418 3.672596 32 H 8.042931 6.912032 6.817582 4.792458 3.126637 33 H 6.810446 3.413763 5.071512 4.312550 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239719 35 H 2.847546 2.278040 6.220737 3.355054 4.117346 36 H 2.453639 7.246018 10.610096 6.049409 6.881886 37 H 4.423388 8.706384 11.363851 6.572715 7.289929 38 H 6.768911 10.780678 12.683217 7.976334 8.785482 39 H 7.115218 9.734281 9.769416 5.797220 7.455084 40 H 4.919303 7.364951 7.984195 3.631950 5.624741 41 H 6.569798 4.507247 2.584567 2.261077 3.778125 42 H 8.867531 4.502978 2.590885 5.991413 6.106863 43 H 7.360227 2.554601 4.506157 5.763608 5.426968 44 H 4.183799 2.295737 6.144389 3.359278 2.073745 45 H 3.538299 3.824622 6.766956 2.722054 2.044133 46 H 4.193666 4.642432 5.468622 2.623060 5.181056 47 H 3.433590 4.388198 6.569994 3.939740 5.961104 48 H 4.592884 3.472057 4.882119 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432603 0.000000 9 N 9.149270 11.237303 7.628234 0.000000 10 C 1.317533 1.358382 5.739094 9.921151 0.000000 11 C 2.200626 1.319500 5.665800 11.311904 2.087752 12 C 2.439871 3.603096 3.364718 10.017408 3.477219 13 C 3.301304 4.419153 2.967137 9.999877 4.296953 14 C 4.615489 5.900657 2.476432 10.045378 5.733947 15 C 5.743536 6.938399 3.180569 10.374784 6.788716 16 C 4.729642 6.442591 1.300667 8.885578 5.999319 17 C 6.068878 8.068094 2.302819 7.749407 7.381017 18 C 5.264242 7.382522 1.381664 6.857067 6.567418 19 C 8.224921 10.370663 6.488140 1.157405 9.082107 20 C 5.637711 7.871324 2.467401 5.383580 6.859003 21 C 6.541278 8.786162 3.729548 4.825828 7.717187 22 C 7.255374 9.500421 4.874463 3.505107 8.323680 23 C 7.174386 9.384609 5.086544 2.591374 8.151742 24 C 6.358402 8.531354 4.254271 3.505655 7.340071 25 C 5.537594 7.736022 2.876126 4.827037 6.652816 26 C 4.023013 4.375545 4.426774 11.337372 4.657869 27 C 4.395471 4.489924 5.188274 11.514699 4.783522 28 C 5.476148 5.062855 6.534209 12.830029 5.627262 29 C 6.166186 5.513888 7.205030 13.913364 6.297161 30 C 5.907469 5.417155 6.681961 13.776645 6.201936 31 C 4.903043 4.865878 5.356561 12.553369 5.429974 32 H 2.098294 2.150995 6.361556 9.625153 1.081061 33 H 3.229553 2.145934 6.159739 12.257691 3.146797 34 H 3.250237 5.039377 1.919906 8.150980 4.393023 35 H 5.092202 6.131676 3.316637 10.936948 6.147868 36 H 6.943774 8.962638 3.345273 7.701459 8.240379 37 H 6.911950 9.107117 4.065515 5.629614 8.110920 38 H 8.082957 10.306104 5.830619 3.487293 9.118338 39 H 6.613904 8.678340 4.894426 3.488332 7.476757 40 H 5.132026 7.228480 2.532330 5.639996 6.226091 41 H 4.191020 4.563734 4.939639 10.716482 4.592864 42 H 7.111538 6.237777 8.277651 14.915630 7.120129 43 H 6.700913 6.082288 7.437736 14.683272 6.966998 44 H 3.266062 3.955205 4.073753 10.944547 4.121089 45 H 2.527291 4.182735 2.756283 9.189072 3.751289 46 H 5.641323 6.969579 3.005521 9.657282 6.671867 47 H 6.641895 7.926178 3.474326 10.554215 7.748348 48 H 6.090523 6.952418 4.187084 11.338855 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391014 1.551714 0.000000 14 C 4.799089 2.544427 1.563223 0.000000 15 C 5.897814 3.918827 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526392 1.506938 2.481673 17 C 7.239218 4.809184 4.825261 3.916772 4.665018 18 C 6.686480 4.391025 4.274987 3.672851 4.350967 19 C 10.358501 8.947704 8.922364 8.919750 9.277930 20 C 7.391765 5.362239 5.284863 4.937152 5.489365 21 C 8.368542 6.395452 6.521916 6.142962 6.775336 22 C 9.240969 7.469332 7.586041 7.340180 7.892895 23 C 9.242376 7.658026 7.620101 7.538591 7.942906 24 C 8.367782 6.821692 6.596165 6.599911 6.886165 25 C 7.400099 5.630742 5.345072 5.240327 5.575302 26 C 3.313163 2.515603 1.525463 2.537328 2.997994 27 C 3.738896 3.583959 2.536365 3.621035 3.662652 28 C 4.396469 4.719065 3.806066 4.763653 4.651898 29 C 4.696319 5.076560 4.348408 5.118540 5.091852 30 C 4.359021 4.386288 3.844260 4.417084 4.634197 31 C 3.668925 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221947 6.637959 7.639065 33 H 1.080374 2.860616 3.598074 4.874935 5.922491 34 H 4.401994 2.664055 1.930563 2.481863 3.077039 35 H 4.909911 2.738132 2.163833 1.091722 2.153309 36 H 8.162114 5.770324 5.884795 4.952559 5.661536 37 H 8.609034 6.547664 6.810582 6.305273 7.047594 38 H 10.072789 8.327279 8.545047 8.269002 8.869976 39 H 8.617805 7.278231 6.938122 7.076293 7.229253 40 H 6.859971 5.149726 4.633946 4.619291 4.804843 41 H 4.034817 3.830483 2.733433 3.865114 3.816594 42 H 5.526351 6.123513 5.431216 6.168414 6.054659 43 H 4.999493 5.062630 4.689744 5.088637 5.344961 44 H 2.720258 1.089659 2.184910 2.813075 4.225133 45 H 3.297630 1.089279 2.176735 2.737725 4.183440 46 H 6.079789 4.222640 2.784075 2.169349 1.091280 47 H 6.848224 4.710746 3.511995 2.171218 1.091845 48 H 5.884009 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288421 6.767348 27 C 4.877297 7.243257 6.561708 10.530329 7.377809 28 C 6.126835 8.530621 7.910373 11.865957 8.755127 29 C 6.576014 8.989334 8.553929 12.910049 9.549221 30 C 5.870150 8.219091 7.962901 12.722841 9.093085 31 C 4.531459 6.861648 6.611897 11.479225 7.764551 32 H 6.785712 7.984607 7.082762 8.880388 7.163810 33 H 5.739850 7.647300 7.230532 11.274137 8.085515 34 H 2.440575 4.189886 3.175285 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022158 2.686850 4.590148 2.148079 41 H 4.899744 7.145535 6.290538 9.775023 6.920298 42 H 7.639171 10.054603 9.629455 13.928009 10.619019 43 H 6.510929 8.775449 8.659522 13.611425 9.864672 44 H 3.387559 5.160648 5.010422 9.858821 6.122913 45 H 2.569593 3.956134 3.547219 8.105856 4.479185 46 H 2.769332 4.791464 4.198189 8.597379 5.102176 47 H 2.685133 4.464753 4.392198 9.447977 5.588147 48 H 3.436934 5.698756 5.407203 10.257764 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070825 9.025834 7.925228 6.718585 27 C 8.702350 9.609267 9.365979 8.151931 7.069593 28 C 10.082453 10.990680 10.724888 9.489887 8.430606 29 C 10.839059 11.846241 11.706685 10.527064 9.387253 30 C 10.316600 11.422688 11.445183 10.360502 9.133009 31 C 8.963084 10.091947 10.173922 9.140499 7.882362 32 H 7.931998 8.370527 8.093632 7.335657 6.839914 33 H 9.088241 10.046388 10.106998 9.216754 8.168257 34 H 5.105092 5.995788 5.839287 4.726791 3.539106 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246300 5.260324 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263752 9.056423 8.681525 7.414568 6.433128 42 H 11.915773 12.912215 12.744275 11.544225 10.425867 43 H 11.040886 12.199056 12.305122 11.267116 10.007133 44 H 7.076803 8.229014 8.539966 7.771973 6.543483 45 H 5.409916 6.503093 6.797966 6.086261 4.904942 46 H 6.455294 7.444999 7.325326 6.172292 4.940630 47 H 6.782597 7.941482 8.097269 7.135695 5.821640 48 H 7.837341 8.942420 8.944944 7.838016 6.554873 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626323 5.613485 6.430407 7.190268 7.201246 33 H 3.165517 3.688691 4.093347 4.082885 3.605995 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046240 4.094207 36 H 7.308991 8.318912 9.601049 10.029751 9.215688 37 H 8.331529 9.142534 10.508404 11.151094 10.504478 38 H 10.046115 10.630308 12.013471 12.838999 12.368962 39 H 8.149194 8.191942 9.477365 10.607112 10.581931 40 H 5.904996 6.139361 7.478317 8.484652 8.322848 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987985 4.920361 4.975480 4.040181 45 H 3.461001 4.488553 5.708032 6.129183 5.423436 46 H 3.319641 3.649067 4.727848 5.433581 5.217392 47 H 4.007875 4.724282 5.633886 5.957076 5.405069 48 H 2.671967 3.194758 3.927379 4.236566 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466842 0.000000 33 H 3.108910 4.161389 0.000000 34 H 4.434594 5.023621 4.981158 0.000000 35 H 2.827906 7.126655 4.780198 3.483849 0.000000 36 H 7.860913 8.795513 8.574464 5.230533 5.211482 37 H 9.129053 8.393104 9.261675 5.632874 6.806446 38 H 11.022796 9.123211 10.880921 7.017992 8.931543 39 H 9.437736 7.382196 9.493426 5.012834 8.081815 40 H 7.130770 6.479349 7.590655 2.756820 5.632945 41 H 3.363415 5.279293 4.251867 3.182749 4.521277 42 H 3.383811 7.968634 4.847233 6.933353 6.052417 43 H 2.132497 7.987032 4.103278 6.554115 4.562708 44 H 2.800019 5.158782 2.677966 3.644747 2.561301 45 H 4.098949 4.602353 3.784048 2.559303 3.028779 46 H 4.242229 7.415053 6.258981 2.653789 3.060115 47 H 4.428844 8.596127 6.840307 3.881965 2.514161 48 H 3.069509 7.887978 5.750318 3.754777 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708597 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815208 10.099825 7.351951 5.456934 42 H 11.091019 12.233350 13.910163 11.583265 9.503010 43 H 9.723185 11.144949 13.113459 11.541376 9.239350 44 H 6.056306 7.087357 9.032850 8.286852 6.107820 45 H 4.864599 5.513132 7.318923 6.656136 4.598759 46 H 5.799019 6.885484 8.468971 6.399558 4.061864 47 H 5.351720 6.963018 8.869601 7.555383 5.164400 48 H 6.691920 8.110868 9.929645 8.105665 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490848 6.387301 6.050755 4.763303 4.411551 47 H 4.893549 6.870188 5.983266 4.909139 4.829105 48 H 3.557944 5.131629 4.544972 4.417829 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520399285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000009 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3140 1522. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000154 0.000000680 0.000000310 2 9 0.000000400 0.000001114 0.000000639 3 9 -0.000000224 0.000000361 -0.000000165 4 8 -0.000000026 -0.000000155 -0.000000139 5 7 0.000000852 0.000000079 0.000000380 6 7 0.000000766 -0.000000642 0.000000306 7 7 0.000000851 -0.000000226 0.000000601 8 7 -0.000000340 0.000000218 -0.000000274 9 7 -0.000000477 -0.000002071 -0.000001162 10 6 0.000000950 -0.000001017 0.000000143 11 6 0.000000753 -0.000000397 0.000000416 12 6 0.000000575 0.000000165 0.000000346 13 6 -0.000000150 0.000000267 0.000000180 14 6 -0.000000097 0.000000850 0.000000161 15 6 -0.000000743 0.000000832 -0.000000041 16 6 0.000000200 0.000000288 0.000000100 17 6 -0.000000104 0.000000289 -0.000000010 18 6 -0.000000201 -0.000000150 0.000000081 19 6 -0.000000463 -0.000001811 -0.000000932 20 6 -0.000000245 -0.000000473 -0.000000417 21 6 -0.000000107 -0.000000715 -0.000000291 22 6 -0.000000214 -0.000001069 -0.000000545 23 6 -0.000000291 -0.000001343 -0.000000781 24 6 -0.000000497 -0.000001155 -0.000000759 25 6 -0.000000371 -0.000000738 -0.000000571 26 6 0.000000018 0.000000618 0.000000218 27 6 -0.000000087 0.000000354 0.000000023 28 6 -0.000000383 0.000000638 0.000000258 29 6 0.000000013 0.000000960 0.000000268 30 6 0.000000149 0.000001127 0.000000585 31 6 0.000000142 0.000000964 0.000000456 32 1 0.000001035 -0.000001130 0.000000209 33 1 0.000000981 0.000000227 0.000000722 34 1 -0.000000184 -0.000000138 -0.000000153 35 1 -0.000000001 0.000000966 0.000000383 36 1 -0.000000059 0.000000264 0.000000067 37 1 0.000000082 -0.000000545 -0.000000133 38 1 -0.000000070 -0.000001240 -0.000000498 39 1 -0.000000627 -0.000001342 -0.000000951 40 1 -0.000000497 -0.000000634 -0.000000568 41 1 -0.000000311 0.000000097 -0.000000170 42 1 -0.000000066 0.000001102 0.000000407 43 1 0.000000268 0.000001429 0.000000748 44 1 0.000000620 0.000000449 0.000000528 45 1 0.000000420 0.000000079 0.000000382 46 1 -0.000000710 0.000000541 -0.000000246 47 1 -0.000000733 0.000001048 -0.000000077 48 1 -0.000000644 0.000000986 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000053 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=-4.23D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.17357810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818107D-03 Quartic linear search produced a step of -0.69411. Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 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0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.978808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926414 6.673670 2 9 0 -1.989179 10.819263 2.821696 3 9 0 2.367811 9.375952 -0.054686 4 8 0 1.084456 8.418365 4.470079 5 7 0 1.125839 11.197551 5.089219 6 7 0 2.143380 10.918518 5.935389 7 7 0 2.702010 12.623229 4.566710 8 7 0 -0.492369 7.381519 6.489992 9 7 0 3.769348 4.254704 11.990061 10 6 0 3.060325 11.796705 5.583406 11 6 0 1.480086 12.213186 4.284137 12 6 0 -0.101803 10.427949 5.115954 13 6 0 -0.055072 9.191350 4.179761 14 6 0 -1.351211 8.339298 4.373917 15 6 0 -1.369029 7.117982 3.443993 16 6 0 -1.478382 7.879588 5.803378 17 6 0 -2.193872 7.228635 8.034171 18 6 0 -0.874555 7.012707 7.765494 19 6 0 2.985409 4.722495 11.278585 20 6 0 0.121002 6.429781 8.682260 21 6 0 -0.114490 6.371295 10.060173 22 6 0 0.818202 5.809988 10.914141 23 6 0 2.013889 5.301825 10.397227 24 6 0 2.264421 5.361866 9.023749 25 6 0 1.322476 5.922350 8.177966 26 6 0 0.069888 9.649340 2.730048 27 6 0 1.179054 9.294853 1.966310 28 6 0 1.283542 9.734256 0.658468 29 6 0 0.320782 10.524758 0.057939 30 6 0 -0.791015 10.885647 0.808399 31 6 0 -0.892828 10.445732 2.114725 32 1 0 4.018923 11.848091 6.080539 33 1 0 0.824932 12.618517 3.526715 34 1 0 0.912618 7.973312 5.323015 35 1 0 -2.207692 8.974846 4.140727 36 1 0 -2.744141 7.002831 8.934777 37 1 0 -1.027589 6.782038 10.475290 38 1 0 0.628853 5.770756 11.980388 39 1 0 3.191698 4.967693 8.624585 40 1 0 1.511242 5.963532 7.112519 41 1 0 1.954040 8.677380 2.399040 42 1 0 0.441166 10.847256 -0.969010 43 1 0 -1.579458 11.502621 0.394531 44 1 0 -0.929752 11.081031 4.841472 45 1 0 -0.239935 10.104683 6.146948 46 1 0 -0.486934 6.499187 3.616890 47 1 0 -2.260041 6.514191 3.627458 48 1 0 -1.377318 7.427945 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799737 0.000000 5 N 5.482065 3.871446 5.596470 2.847617 0.000000 6 N 5.977221 5.175227 6.189579 3.085323 1.352499 7 N 7.665694 5.320396 5.658074 4.506296 2.188582 8 N 2.551362 5.245466 7.415605 2.764321 4.375255 9 N 9.342021 12.661476 13.163108 9.005267 10.139669 10 C 7.254671 5.837801 6.174764 4.068997 2.084573 11 C 6.630354 4.014667 5.259595 3.819917 1.343564 12 C 4.117908 2.996487 5.825908 2.421320 1.449174 13 C 4.045203 2.869706 4.882108 1.407236 2.499301 14 C 2.847115 2.994431 5.875228 2.438847 3.849291 15 C 3.697763 3.804119 5.594922 2.960310 5.057076 16 C 1.734566 4.218178 7.165837 2.938725 4.277951 17 C 1.718386 6.332803 9.531502 4.986546 5.953613 18 C 2.540037 6.338249 8.789374 4.083303 5.355086 19 C 8.187407 11.551454 12.266994 7.976768 9.148367 20 C 3.984808 7.620145 9.490116 4.756593 6.054029 21 C 4.699680 8.700255 10.839749 6.072653 7.038576 22 C 6.072287 9.922797 11.637550 6.957044 7.940416 23 C 6.758193 10.190944 11.223469 6.760750 7.982679 24 C 6.291555 9.292026 9.926811 5.609850 7.129664 25 C 4.977351 7.977245 8.988696 4.476066 6.116107 26 C 5.273593 2.369995 3.620765 2.360584 3.012918 27 C 6.427573 3.618454 2.346091 2.654438 3.657274 28 C 7.590286 4.070320 1.346332 4.037275 4.668796 29 C 7.835932 3.614001 2.350057 4.948441 5.139507 30 C 6.923998 2.343793 3.605867 4.797163 4.700747 31 C 5.610638 1.356952 4.059869 3.683418 3.672582 32 H 8.042979 6.912007 6.817525 4.792463 3.126637 33 H 6.810441 3.413735 5.071601 4.312606 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239728 35 H 2.847546 2.278039 6.220740 3.355054 4.117339 36 H 2.453638 7.246025 10.610099 6.049414 6.881913 37 H 4.423387 8.706396 11.363870 6.572736 7.289977 38 H 6.768910 10.780684 12.683234 7.976349 8.785517 39 H 7.115220 9.734263 9.769405 5.797199 7.455046 40 H 4.919306 7.364932 7.984181 3.631919 5.624699 41 H 6.569801 4.507247 2.584567 2.261076 3.778126 42 H 8.867534 4.502978 2.590885 5.991412 6.106850 43 H 7.360232 2.554600 4.506157 5.763608 5.426951 44 H 4.183806 2.295736 6.144394 3.359279 2.073742 45 H 3.538329 3.824627 6.766953 2.722053 2.044135 46 H 4.193653 4.642427 5.468621 2.623060 5.181063 47 H 3.433565 4.388196 6.569998 3.939740 5.961106 48 H 4.592870 3.472052 4.882125 3.366871 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432619 0.000000 9 N 9.149275 11.237329 7.628234 0.000000 10 C 1.317533 1.358382 5.739111 9.921175 0.000000 11 C 2.200627 1.319500 5.665808 11.311914 2.087752 12 C 2.439872 3.603095 3.364707 10.017390 3.477220 13 C 3.301292 4.419166 2.967134 9.999872 4.296952 14 C 4.615489 5.900664 2.476434 10.045381 5.733950 15 C 5.743531 6.938415 3.180581 10.374804 6.788720 16 C 4.729659 6.442605 1.300667 8.885578 5.999338 17 C 6.068927 8.068122 2.302819 7.749408 7.381063 18 C 5.264274 7.382547 1.381664 6.857068 6.567453 19 C 8.224929 10.370689 6.488141 1.157405 9.082133 20 C 5.637736 7.871350 2.467401 5.383580 6.859037 21 C 6.541334 8.786210 3.729550 4.825828 7.717252 22 C 7.255422 9.500467 4.874465 3.505107 8.323740 23 C 7.174399 9.384636 5.086545 2.591374 8.151771 24 C 6.358380 8.531359 4.254270 3.505655 7.340067 25 C 5.537574 7.736024 2.876125 4.827037 6.652813 26 C 4.022983 4.375547 4.426773 11.337369 4.657848 27 C 4.395430 4.489940 5.188275 11.514700 4.783496 28 C 5.476102 5.062862 6.534210 12.830032 5.627226 29 C 6.166143 5.513877 7.205030 13.913364 6.297120 30 C 5.907434 5.417132 6.681960 13.776642 6.201898 31 C 4.903016 4.865859 5.356559 12.553365 5.429944 32 H 2.098294 2.150995 6.361578 9.625189 1.081061 33 H 3.229553 2.145934 6.159743 12.257698 3.146797 34 H 3.250233 5.039409 1.919907 8.150978 4.393038 35 H 5.092200 6.131666 3.316635 10.936946 6.147863 36 H 6.943831 8.962669 3.345273 7.701461 8.240433 37 H 6.912033 9.107181 4.065519 5.629614 8.111008 38 H 8.083023 10.306163 5.830621 3.487293 9.118415 39 H 6.613853 8.678328 4.894425 3.488332 7.476726 40 H 5.131970 7.228461 2.532327 5.639996 6.226055 41 H 4.190980 4.563768 4.939641 10.716486 4.592847 42 H 7.111493 6.237763 8.277652 14.915631 7.120084 43 H 6.700881 6.082254 7.437734 14.683267 6.966958 44 H 3.266068 3.955194 4.073734 10.944523 4.121088 45 H 2.527306 4.182734 2.756270 9.189047 3.751298 46 H 5.641319 6.969607 3.005537 9.657309 6.671876 47 H 6.641894 7.926190 3.474337 10.554238 7.748354 48 H 6.090511 6.952431 4.187094 11.338876 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391032 1.551714 0.000000 14 C 4.799095 2.544425 1.563223 0.000000 15 C 5.897830 3.918826 2.562556 1.535152 0.000000 16 C 5.462664 2.976854 2.526393 1.506939 2.481673 17 C 7.239231 4.809194 4.825266 3.916772 4.665012 18 C 6.686492 4.391024 4.274988 3.672852 4.350972 19 C 10.358511 8.947687 8.922360 8.919753 9.277948 20 C 7.391777 5.362231 5.284861 4.937153 5.489376 21 C 8.368570 6.395460 6.521924 6.142966 6.775342 22 C 9.240996 7.469334 7.586046 7.340184 7.892905 23 C 9.242387 7.658011 7.620097 7.538594 7.942923 24 C 8.367777 6.821662 6.596152 6.599912 6.886187 25 C 7.400092 5.630711 5.345058 5.240328 5.575324 26 C 3.313180 2.515603 1.525463 2.537329 2.997995 27 C 3.738931 3.583958 2.536365 3.621036 3.662655 28 C 4.396498 4.719065 3.806066 4.763654 4.651900 29 C 4.696330 5.076560 4.348408 5.118541 5.091851 30 C 4.359015 4.386288 3.844260 4.417084 4.634194 31 C 3.668919 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464036 5.221941 6.637961 7.639067 33 H 1.080374 2.860613 3.598104 4.874942 5.922516 34 H 4.402024 2.664050 1.930562 2.481866 3.077049 35 H 4.909900 2.738128 2.163833 1.091722 2.153310 36 H 8.162129 5.770337 5.884801 4.952558 5.661528 37 H 8.609075 6.547689 6.810599 6.305279 7.047594 38 H 10.072824 8.327290 8.545057 8.269006 8.869982 39 H 8.617788 7.278188 6.938101 7.076293 7.229281 40 H 6.859948 5.149680 4.633920 4.619290 4.804872 41 H 4.034866 3.830482 2.733433 3.865116 3.816600 42 H 5.526361 6.123513 5.431217 6.168414 6.054658 43 H 4.999475 5.062630 4.689744 5.088637 5.344957 44 H 2.720242 1.089659 2.184908 2.813065 4.225124 45 H 3.297624 1.089279 2.176735 2.737728 4.183444 46 H 6.079817 4.222640 2.784074 2.169349 1.091280 47 H 6.848235 4.710744 3.511995 2.171219 1.091845 48 H 5.884025 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288419 6.767348 27 C 4.877298 7.243260 6.561711 10.530331 7.377811 28 C 6.126836 8.530623 7.910376 11.865960 8.755129 29 C 6.576015 8.989337 8.553931 12.910050 9.549223 30 C 5.870151 8.219094 7.962902 12.722839 9.093085 31 C 4.531460 6.861652 6.611898 11.479221 7.764549 32 H 6.785735 7.984665 7.082807 8.880426 7.163855 33 H 5.739851 7.647297 7.230534 11.274144 8.085518 34 H 2.440577 4.189891 3.175288 7.094582 3.780697 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742030 2.723898 4.581611 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401500 40 H 3.784570 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290542 9.775027 6.920302 42 H 7.639172 10.054606 9.629457 13.928010 10.619020 43 H 6.510930 8.775452 8.659522 13.611421 9.864670 44 H 3.387550 5.160647 5.010411 9.858798 6.122896 45 H 2.569599 3.956151 3.547218 8.105832 4.479173 46 H 2.769333 4.791460 4.198198 8.597405 5.102193 47 H 2.685131 4.464742 4.392201 9.447998 5.588158 48 H 3.436934 5.698750 5.407209 10.257784 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070831 9.025833 7.925218 6.718575 27 C 8.702361 9.609276 9.365980 8.151924 7.069585 28 C 10.082463 10.990690 10.724890 9.489881 8.430599 29 C 10.839068 11.846249 11.706686 10.527057 9.387246 30 C 10.316607 11.422693 11.445181 10.360493 9.132999 31 C 8.963091 10.091951 10.173919 9.140489 7.882351 32 H 7.932080 8.370605 8.093673 7.335658 6.839915 33 H 9.088255 10.046401 10.107004 9.216751 8.168252 34 H 5.105103 5.995797 5.839286 4.726780 3.539092 35 H 6.797045 8.065451 8.393844 7.543032 6.170828 36 H 2.929235 4.246297 5.260326 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056435 8.681529 7.414562 6.433121 42 H 11.915782 12.912223 12.744277 11.544219 10.425861 43 H 11.040892 12.199060 12.305119 11.267107 10.007123 44 H 7.076801 8.229007 8.539944 7.771938 6.543448 45 H 5.409922 6.503092 6.797944 6.086222 4.904903 46 H 6.455305 7.445015 7.325350 6.172323 4.940660 47 H 6.782598 7.941488 8.097288 7.135724 5.821668 48 H 7.837348 8.942431 8.944962 7.838039 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626294 5.613445 6.430355 7.190213 7.201199 33 H 3.165562 3.688768 4.093425 4.082940 3.606018 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762667 4.037393 4.989143 5.046243 4.094208 36 H 7.308996 8.318915 9.601052 10.029754 9.215691 37 H 8.331545 9.142552 10.508421 11.151110 10.504492 38 H 10.046126 10.630322 12.013485 12.839012 12.368972 39 H 8.149177 8.191928 9.477352 10.607099 10.581916 40 H 5.904975 6.139342 7.478301 8.484637 8.322832 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987989 4.920366 4.975486 4.040186 45 H 3.461002 4.488551 5.708030 6.129183 5.423439 46 H 3.319639 3.649066 4.727846 5.433577 5.217386 47 H 4.007876 4.724286 5.633889 5.957077 5.405068 48 H 2.671970 3.194765 3.927383 4.236566 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466807 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434594 5.023633 4.981196 0.000000 35 H 2.827907 7.126650 4.780183 3.483851 0.000000 36 H 7.860918 8.795581 8.574458 5.230539 5.211481 37 H 9.129067 8.393212 9.261696 5.632892 6.806448 38 H 11.022805 9.123310 10.880940 7.018004 8.931543 39 H 9.437719 7.382164 9.493417 5.012815 8.081811 40 H 7.130751 6.479312 7.590641 2.756790 5.632942 41 H 3.363415 5.279260 4.251952 3.182750 4.521280 42 H 3.383811 7.968573 4.847286 6.933354 6.052419 43 H 2.132497 7.986984 4.103279 6.554115 4.562709 44 H 2.800022 5.158784 2.677940 3.644740 2.561287 45 H 4.098952 4.602364 3.784035 2.559294 3.028782 46 H 4.242225 7.415059 6.259019 2.653800 3.060115 47 H 4.428843 8.596132 6.840322 3.881973 2.514162 48 H 3.069506 7.887970 5.750348 3.754788 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815228 10.099842 7.351937 5.456915 42 H 11.091022 12.233365 13.910175 11.583253 9.502996 43 H 9.723189 11.144962 13.113466 11.541361 9.239334 44 H 6.056308 7.087370 9.032850 8.286808 6.107774 45 H 4.864619 5.513158 7.318931 6.656085 4.598705 46 H 5.799013 6.885489 8.468983 6.399595 4.061902 47 H 5.351705 6.963008 8.869602 7.555421 5.164440 48 H 6.691912 8.110870 9.929653 8.105693 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974593 4.513884 0.000000 45 H 4.571382 7.186944 6.069502 1.770132 0.000000 46 H 3.490851 6.387296 6.050749 4.763295 4.411553 47 H 4.893554 6.870189 5.983264 4.909127 4.829109 48 H 3.557953 5.131629 4.544966 4.417821 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514144301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= 0.000003 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000008 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2601 479. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000156 0.000000791 0.000000288 2 9 0.000000346 0.000001103 0.000000654 3 9 -0.000000362 0.000000407 -0.000000072 4 8 -0.000000073 0.000000016 -0.000000125 5 7 0.000000572 -0.000000218 0.000000506 6 7 0.000000629 -0.000000439 0.000000329 7 7 0.000001207 -0.000000580 0.000000548 8 7 -0.000000300 -0.000000039 0.000000037 9 7 -0.000000457 -0.000002120 -0.000001118 10 6 0.000000942 -0.000000687 0.000000189 11 6 0.000000943 -0.000000250 0.000000422 12 6 0.000000539 0.000000179 0.000000365 13 6 0.000000025 0.000000417 0.000000206 14 6 -0.000000148 0.000000657 0.000000136 15 6 -0.000000603 0.000000833 -0.000000062 16 6 0.000000030 0.000000376 0.000000217 17 6 -0.000000045 0.000000203 0.000000067 18 6 -0.000000073 0.000000022 -0.000000405 19 6 -0.000000479 -0.000001733 -0.000001008 20 6 -0.000000275 -0.000000507 -0.000000324 21 6 -0.000000072 -0.000000638 -0.000000354 22 6 -0.000000116 -0.000001110 -0.000000529 23 6 -0.000000359 -0.000001339 -0.000000728 24 6 -0.000000522 -0.000001164 -0.000000781 25 6 -0.000000417 -0.000000819 -0.000000568 26 6 -0.000000017 0.000000523 0.000000219 27 6 -0.000000099 0.000000364 -0.000000023 28 6 -0.000000241 0.000000614 0.000000121 29 6 -0.000000018 0.000000944 0.000000362 30 6 0.000000193 0.000001122 0.000000504 31 6 0.000000104 0.000000991 0.000000454 32 1 0.000000964 -0.000001133 0.000000179 33 1 0.000000910 0.000000218 0.000000597 34 1 -0.000000222 -0.000000181 -0.000000149 35 1 -0.000000057 0.000000944 0.000000332 36 1 -0.000000055 0.000000250 0.000000076 37 1 0.000000071 -0.000000484 -0.000000147 38 1 -0.000000047 -0.000001212 -0.000000511 39 1 -0.000000651 -0.000001374 -0.000000938 40 1 -0.000000537 -0.000000633 -0.000000557 41 1 -0.000000296 0.000000095 -0.000000143 42 1 -0.000000060 0.000001099 0.000000413 43 1 0.000000267 0.000001417 0.000000743 44 1 0.000000649 0.000000486 0.000000619 45 1 0.000000516 -0.000000023 0.000000309 46 1 -0.000000753 0.000000550 -0.000000254 47 1 -0.000000758 0.000001047 -0.000000073 48 1 -0.000000637 0.000001012 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000619 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 0.000000056 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= -1.50D-11 DEPred=-1.98D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.71985189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35786 0.64214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001741 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 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11324 0.00000 -0.00000 0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 -0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 -0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 0.00000 -0.00000 2.15747 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.520892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926424 6.673673 2 9 0 -1.989188 10.819257 2.821689 3 9 0 2.367810 9.375958 -0.054686 4 8 0 1.084456 8.418377 4.470082 5 7 0 1.125831 11.197552 5.089227 6 7 0 2.143351 10.918530 5.935426 7 7 0 2.702025 12.623206 4.566721 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769352 4.254698 11.990052 10 6 0 3.060311 11.796703 5.583444 11 6 0 1.480106 12.213165 4.284129 12 6 0 -0.101814 10.427955 5.115950 13 6 0 -0.055076 9.191355 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369019 7.117978 3.443994 16 6 0 -1.478382 7.879590 5.803377 17 6 0 -2.193867 7.228645 8.034173 18 6 0 -0.874553 7.012711 7.765493 19 6 0 2.985412 4.722490 11.278578 20 6 0 0.121005 6.429784 8.682257 21 6 0 -0.114479 6.371310 10.060173 22 6 0 0.818213 5.810001 10.914139 23 6 0 2.013892 5.301823 10.397221 24 6 0 2.264416 5.361851 9.023741 25 6 0 1.322471 5.922337 8.177960 26 6 0 0.069883 9.649342 2.730045 27 6 0 1.179052 9.294859 1.966309 28 6 0 1.283540 9.734260 0.658466 29 6 0 0.320778 10.524758 0.057936 30 6 0 -0.791022 10.885644 0.808394 31 6 0 -0.892835 10.445730 2.114720 32 1 0 4.018898 11.848093 6.080598 33 1 0 0.824972 12.618484 3.526683 34 1 0 0.912617 7.973320 5.323015 35 1 0 -2.207695 8.974840 4.140721 36 1 0 -2.744134 7.002845 8.934781 37 1 0 -1.027571 6.782066 10.475292 38 1 0 0.628871 5.770779 11.980387 39 1 0 3.191687 4.967666 8.624574 40 1 0 1.511230 5.963509 7.112511 41 1 0 1.954039 8.677389 2.399041 42 1 0 0.441161 10.847255 -0.969014 43 1 0 -1.579467 11.502614 0.394523 44 1 0 -0.929759 11.081040 4.841460 45 1 0 -0.239956 10.104691 6.146943 46 1 0 -0.486922 6.499188 3.616896 47 1 0 -2.260029 6.514183 3.627459 48 1 0 -1.377307 7.427938 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482050 3.871457 5.596477 2.847607 0.000000 6 N 5.977191 5.175239 6.189617 3.085329 1.352499 7 N 7.665680 5.320419 5.658067 4.506269 2.188582 8 N 2.551362 5.245468 7.415604 2.764322 4.375250 9 N 9.342020 12.661480 13.163105 9.005267 10.139665 10 C 7.254645 5.837819 6.174794 4.068988 2.084573 11 C 6.630349 4.014686 5.259570 3.819886 1.343563 12 C 4.117899 2.996486 5.825909 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697770 3.804122 5.594920 2.960310 5.057074 16 C 1.734565 4.218178 7.165836 2.938725 4.277944 17 C 1.718386 6.332802 9.531500 4.986543 5.953598 18 C 2.540037 6.338250 8.789372 4.083301 5.355076 19 C 8.187407 11.551458 12.266991 7.976769 9.148362 20 C 3.984808 7.620148 9.490114 4.756592 6.054020 21 C 4.699680 8.700254 10.839743 6.072647 7.038557 22 C 6.072287 9.922797 11.637544 6.957039 7.940399 23 C 6.758193 10.190948 11.223467 6.760750 7.982673 24 C 6.291555 9.292033 9.926812 5.609855 7.129669 25 C 4.977351 7.977252 8.988698 4.476073 6.116113 26 C 5.273590 2.369995 3.620765 2.360585 3.012925 27 C 6.427571 3.618454 2.346091 2.654439 3.657279 28 C 7.590285 4.070320 1.346332 4.037275 4.668804 29 C 7.835931 3.614001 2.350057 4.948442 5.139519 30 C 6.923996 2.343793 3.605867 4.797163 4.700760 31 C 5.610635 1.356952 4.059869 3.683418 3.672593 32 H 8.042947 6.912025 6.817570 4.792459 3.126637 33 H 6.810448 3.413756 5.071541 4.312566 2.133332 34 H 4.118741 4.772469 5.744968 0.977292 3.239720 35 H 2.847546 2.278040 6.220739 3.355054 4.117343 36 H 2.453638 7.246022 10.610097 6.049411 6.881896 37 H 4.423388 8.706392 11.363861 6.572726 7.289949 38 H 6.768910 10.780682 12.683226 7.976341 8.785495 39 H 7.115219 9.734273 9.769410 5.797210 7.455060 40 H 4.919305 7.364942 7.984188 3.631934 5.624715 41 H 6.569799 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106862 43 H 7.360230 2.554600 4.506157 5.763608 5.426964 44 H 4.183807 2.295734 6.144389 3.359279 2.073744 45 H 3.538310 3.824621 6.766956 2.722055 2.044134 46 H 4.193659 4.642430 5.468621 2.623060 5.181057 47 H 3.433577 4.388199 6.569996 3.939740 5.961104 48 H 4.592877 3.472056 4.882122 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445785 6.432604 0.000000 9 N 9.149263 11.237301 7.628234 0.000000 10 C 1.317533 1.358382 5.739095 9.921149 0.000000 11 C 2.200627 1.319500 5.665799 11.311900 2.087752 12 C 2.439871 3.603095 3.364713 10.017400 3.477219 13 C 3.301300 4.419157 2.967136 9.999875 4.296953 14 C 4.615488 5.900659 2.476433 10.045380 5.733947 15 C 5.743534 6.938405 3.180574 10.374793 6.788717 16 C 4.729645 6.442594 1.300667 8.885578 5.999323 17 C 6.068893 8.068103 2.302819 7.749407 7.381031 18 C 5.264249 7.382527 1.381664 6.857067 6.567425 19 C 8.224916 10.370662 6.488141 1.157405 9.082105 20 C 5.637713 7.871327 2.467401 5.383580 6.859008 21 C 6.541295 8.786177 3.729549 4.825828 7.717206 22 C 7.255387 9.500433 4.874464 3.505107 8.323696 23 C 7.174383 9.384610 5.086545 2.591374 8.151742 24 C 6.358383 8.531343 4.254270 3.505655 7.340055 25 C 5.537576 7.736011 2.876126 4.827037 6.652802 26 C 4.023006 4.375548 4.426774 11.337371 4.657864 27 C 4.395461 4.489932 5.188275 11.514699 4.783516 28 C 5.476137 5.062861 6.534209 12.830030 5.627254 29 C 6.166176 5.513889 7.205031 13.913364 6.297152 30 C 5.907460 5.417151 6.681961 13.776644 6.201927 31 C 4.903036 4.865874 5.356561 12.553368 5.429967 32 H 2.098294 2.150995 6.361558 9.625152 1.081061 33 H 3.229553 2.145934 6.159738 12.257687 3.146797 34 H 3.250233 5.039385 1.919906 8.150979 4.393025 35 H 5.092200 6.131672 3.316636 10.936947 6.147865 36 H 6.943791 8.962648 3.345273 7.701460 8.240396 37 H 6.911980 9.107141 4.065517 5.629614 8.110952 38 H 8.082979 10.306123 5.830620 3.487293 9.118363 39 H 6.613872 8.678319 4.894426 3.488332 7.476728 40 H 5.131992 7.228458 2.532329 5.639996 6.226062 41 H 4.191010 4.563747 4.939640 10.716484 4.592861 42 H 7.111527 6.237778 8.277652 14.915630 7.120119 43 H 6.700906 6.082281 7.437735 14.683270 6.966988 44 H 3.266064 3.955201 4.073747 10.944539 4.121088 45 H 2.527297 4.182735 2.756277 9.189064 3.751293 46 H 5.641321 6.969588 3.005528 9.657295 6.671869 47 H 6.641893 7.926182 3.474331 10.554225 7.748349 48 H 6.090520 6.952425 4.187089 11.338865 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391019 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897819 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976854 2.526393 1.506938 2.481673 17 C 7.239223 4.809189 4.825263 3.916772 4.665015 18 C 6.686482 4.391025 4.274988 3.672851 4.350969 19 C 10.358497 8.947697 8.922362 8.919751 9.277938 20 C 7.391765 5.362236 5.284863 4.937153 5.489370 21 C 8.368551 6.395457 6.521920 6.142964 6.775338 22 C 9.240977 7.469334 7.586044 7.340182 7.892899 23 C 9.242373 7.658020 7.620100 7.538593 7.942913 24 C 8.367770 6.821678 6.596159 6.599911 6.886175 25 C 7.400087 5.630727 5.345065 5.240327 5.575312 26 C 3.313169 2.515603 1.525463 2.537329 2.997994 27 C 3.738908 3.583959 2.536365 3.621035 3.662654 28 C 4.396480 4.719065 3.806066 4.763653 4.651899 29 C 4.696325 5.076560 4.348408 5.118541 5.091852 30 C 4.359021 4.386288 3.844260 4.417084 4.634196 31 C 3.668924 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221945 6.637958 7.639066 33 H 1.080374 2.860615 3.598083 4.874937 5.922499 34 H 4.402001 2.664053 1.930563 2.481864 3.077043 35 H 4.909907 2.738129 2.163833 1.091723 2.153310 36 H 8.162120 5.770330 5.884798 4.952559 5.661531 37 H 8.609052 6.547678 6.810591 6.305276 7.047593 38 H 10.072801 8.327286 8.545052 8.269004 8.869978 39 H 8.617785 7.278211 6.938112 7.076293 7.229267 40 H 6.859950 5.149704 4.633933 4.619291 4.804857 41 H 4.034833 3.830484 2.733434 3.865115 3.816596 42 H 5.526357 6.123513 5.431217 6.168414 6.054659 43 H 4.999490 5.062630 4.689744 5.088637 5.344960 44 H 2.720252 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737724 4.183440 46 H 6.079797 4.222639 2.784074 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288420 6.767348 27 C 4.877297 7.243259 6.561709 10.530330 7.377810 28 C 6.126835 8.530622 7.910374 11.865958 8.755128 29 C 6.576015 8.989336 8.553931 12.910050 9.549222 30 C 5.870151 8.219093 7.962903 12.722840 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764551 32 H 6.785717 7.984624 7.082772 8.880388 7.163818 33 H 5.739850 7.647301 7.230532 11.274134 8.085513 34 H 2.440575 4.189888 3.175286 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899744 7.145537 6.290540 9.775025 6.920300 42 H 7.639172 10.054605 9.629457 13.928009 10.619020 43 H 6.510930 8.775451 8.659523 13.611423 9.864672 44 H 3.387558 5.160652 5.010421 9.858813 6.122909 45 H 2.569593 3.956141 3.547219 8.105848 4.479181 46 H 2.769332 4.791462 4.198193 8.597391 5.102184 47 H 2.685131 4.464747 4.392198 9.447986 5.588151 48 H 3.436934 5.698753 5.407206 10.257774 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070829 9.025834 7.925223 6.718580 27 C 8.702355 9.609272 9.365980 8.151928 7.069589 28 C 10.082458 10.990685 10.724889 9.489884 8.430602 29 C 10.839064 11.846245 11.706686 10.527061 9.387250 30 C 10.316604 11.422691 11.445182 10.360498 9.133004 31 C 8.963089 10.091950 10.173921 9.140494 7.882357 32 H 7.932022 8.370547 8.093635 7.335641 6.839900 33 H 9.088247 10.046392 10.106995 9.216744 8.168247 34 H 5.105098 5.995793 5.839287 4.726786 3.539099 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929237 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263758 9.056429 8.681527 7.414565 6.433124 42 H 11.915778 12.912219 12.744276 11.544222 10.425864 43 H 11.040890 12.199058 12.305121 11.267112 10.007128 44 H 7.076807 8.229015 8.539959 7.771959 6.543469 45 H 5.409921 6.503095 6.797958 6.086245 4.904926 46 H 6.455299 7.445006 7.325337 6.172307 4.940644 47 H 6.782596 7.941483 8.097277 7.135708 5.821653 48 H 7.837344 8.942425 8.944953 7.838027 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626316 5.613476 6.430396 7.190255 7.201235 33 H 3.165531 3.688715 4.093372 4.082904 3.606004 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308994 8.318914 9.601051 10.029753 9.215690 37 H 8.331538 9.142544 10.508413 11.151103 10.504486 38 H 10.046121 10.630315 12.013478 12.839006 12.368968 39 H 8.149185 8.191935 9.477358 10.607105 10.581923 40 H 5.904986 6.139351 7.478308 8.484645 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920360 4.975480 4.040180 45 H 3.461002 4.488554 5.708032 6.129183 5.423437 46 H 3.319640 3.649066 4.727846 5.433580 5.217389 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671969 3.194762 3.927381 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466834 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023622 4.981168 0.000000 35 H 2.827907 7.126652 4.780194 3.483849 0.000000 36 H 7.860916 8.795533 8.574465 5.230536 5.211482 37 H 9.129061 8.393141 9.261688 5.632883 6.806448 38 H 11.022801 9.123242 10.880930 7.017998 8.931544 39 H 9.437728 7.382165 9.493410 5.012825 8.081813 40 H 7.130761 6.479318 7.590639 2.756805 5.632943 41 H 3.363415 5.279286 4.251893 3.182750 4.521278 42 H 3.383811 7.968620 4.847251 6.933354 6.052418 43 H 2.132497 7.987021 4.103281 6.554115 4.562709 44 H 2.800017 5.158783 2.677957 3.644744 2.561295 45 H 4.098949 4.602357 3.784044 2.559301 3.028776 46 H 4.242227 7.415054 6.258992 2.653793 3.060115 47 H 4.428845 8.596128 6.840313 3.881968 2.514162 48 H 3.069509 7.887978 5.750329 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292300 4.950951 2.470217 0.000000 41 H 8.221486 8.815218 10.099834 7.351944 5.456924 42 H 11.091021 12.233358 13.910170 11.583259 9.503003 43 H 9.723187 11.144956 13.113463 11.541369 9.239342 44 H 6.056311 7.087369 9.032855 8.286833 6.107800 45 H 4.864607 5.513146 7.318929 6.656114 4.598735 46 H 5.799015 6.885486 8.468976 6.399576 4.061883 47 H 5.351712 6.963012 8.869600 7.555401 5.164419 48 H 6.691915 8.110869 9.929648 8.105678 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974586 4.513878 0.000000 45 H 4.571386 7.186943 6.069498 1.770132 0.000000 46 H 3.490848 6.387299 6.050753 4.763300 4.411551 47 H 4.893551 6.870189 5.983267 4.909135 4.829104 48 H 3.557948 5.131630 4.544970 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518244122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2808 2689. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000065 0.000000662 0.000000269 2 9 0.000000360 0.000001134 0.000000666 3 9 -0.000000357 0.000000394 -0.000000080 4 8 -0.000000143 -0.000000053 -0.000000121 5 7 0.000000733 -0.000000197 0.000000266 6 7 0.000000883 -0.000000767 0.000000195 7 7 0.000000980 -0.000000541 0.000000456 8 7 -0.000000145 0.000000137 -0.000000233 9 7 -0.000000544 -0.000002064 -0.000001183 10 6 0.000000940 -0.000000744 0.000000225 11 6 0.000000837 0.000000203 0.000000696 12 6 0.000000395 0.000000145 0.000000346 13 6 0.000000051 0.000000272 0.000000159 14 6 -0.000000178 0.000000661 0.000000189 15 6 -0.000000610 0.000000823 -0.000000053 16 6 -0.000000237 0.000000486 -0.000000024 17 6 -0.000000102 0.000000252 -0.000000003 18 6 -0.000000284 -0.000000138 0.000000124 19 6 -0.000000202 -0.000001896 -0.000000772 20 6 -0.000000198 -0.000000512 -0.000000355 21 6 -0.000000111 -0.000000725 -0.000000332 22 6 -0.000000301 -0.000001063 -0.000000499 23 6 -0.000000435 -0.000001289 -0.000000823 24 6 -0.000000442 -0.000001139 -0.000000876 25 6 -0.000000429 -0.000000706 -0.000000562 26 6 0.000000013 0.000000588 0.000000230 27 6 -0.000000177 0.000000381 0.000000051 28 6 -0.000000200 0.000000585 0.000000109 29 6 -0.000000039 0.000000960 0.000000367 30 6 0.000000154 0.000001144 0.000000546 31 6 0.000000181 0.000000912 0.000000454 32 1 0.000000994 -0.000001171 0.000000153 33 1 0.000000916 0.000000212 0.000000756 34 1 -0.000000140 -0.000000131 -0.000000169 35 1 -0.000000005 0.000000925 0.000000376 36 1 -0.000000034 0.000000242 0.000000052 37 1 0.000000062 -0.000000541 -0.000000162 38 1 -0.000000056 -0.000001264 -0.000000514 39 1 -0.000000617 -0.000001334 -0.000000933 40 1 -0.000000512 -0.000000601 -0.000000588 41 1 -0.000000294 0.000000075 -0.000000153 42 1 -0.000000055 0.000001107 0.000000395 43 1 0.000000283 0.000001435 0.000000737 44 1 0.000000656 0.000000453 0.000000603 45 1 0.000000518 0.000000061 0.000000362 46 1 -0.000000774 0.000000556 -0.000000273 47 1 -0.000000759 0.000001049 -0.000000074 48 1 -0.000000643 0.000001021 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000097 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -4.23D-11 DEPred=-3.52D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.32368885D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41363 0.58637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.705897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926419 6.673670 2 9 0 -1.989183 10.819262 2.821696 3 9 0 2.367808 9.375958 -0.054689 4 8 0 1.084457 8.418369 4.470078 5 7 0 1.125836 11.197550 5.089223 6 7 0 2.143370 10.918520 5.935402 7 7 0 2.702016 12.623218 4.566714 8 7 0 -0.492368 7.381517 6.489989 9 7 0 3.769348 4.254705 11.990061 10 6 0 3.060321 11.796702 5.583419 11 6 0 1.480093 12.213177 4.284135 12 6 0 -0.101806 10.427949 5.115953 13 6 0 -0.055073 9.191351 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369022 7.117978 3.443992 16 6 0 -1.478381 7.879587 5.803376 17 6 0 -2.193869 7.228639 8.034171 18 6 0 -0.874554 7.012707 7.765493 19 6 0 2.985409 4.722495 11.278586 20 6 0 0.121003 6.429782 8.682259 21 6 0 -0.114486 6.371302 10.060173 22 6 0 0.818205 5.809995 10.914141 23 6 0 2.013889 5.301826 10.397227 24 6 0 2.264418 5.361859 9.023748 25 6 0 1.322473 5.922343 8.177965 26 6 0 0.069886 9.649342 2.730046 27 6 0 1.179052 9.294857 1.966307 28 6 0 1.283539 9.734261 0.658466 29 6 0 0.320778 10.524762 0.057938 30 6 0 -0.791020 10.885649 0.808399 31 6 0 -0.892831 10.445733 2.114724 32 1 0 4.018916 11.848088 6.080558 33 1 0 0.824946 12.618505 3.526706 34 1 0 0.912619 7.973313 5.323012 35 1 0 -2.207692 8.974841 4.140723 36 1 0 -2.744138 7.002838 8.934778 37 1 0 -1.027583 6.782052 10.475290 38 1 0 0.628859 5.770769 11.980389 39 1 0 3.191693 4.967681 8.624583 40 1 0 1.511237 5.963520 7.112517 41 1 0 1.954038 8.677384 2.399038 42 1 0 0.441161 10.847261 -0.969011 43 1 0 -1.579464 11.502622 0.394531 44 1 0 -0.929754 11.081032 4.841471 45 1 0 -0.239941 10.104682 6.146946 46 1 0 -0.486926 6.499186 3.616893 47 1 0 -2.260033 6.514185 3.627457 48 1 0 -1.377310 7.427940 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482056 3.871450 5.596474 2.847613 0.000000 6 N 5.977208 5.175231 6.189594 3.085325 1.352499 7 N 7.665686 5.320403 5.658071 4.506284 2.188582 8 N 2.551362 5.245467 7.415606 2.764323 4.375253 9 N 9.342020 12.661477 13.163114 9.005270 10.139666 10 C 7.254660 5.837807 6.174774 4.068992 2.084573 11 C 6.630349 4.014673 5.259586 3.819905 1.343564 12 C 4.117902 2.996487 5.825909 2.421319 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697767 3.804124 5.594921 2.960309 5.057075 16 C 1.734566 4.218178 7.165837 2.938726 4.277948 17 C 1.718386 6.332800 9.531502 4.986546 5.953605 18 C 2.540037 6.338248 8.789375 4.083304 5.355081 19 C 8.187407 11.551455 12.266999 7.976771 9.148363 20 C 3.984808 7.620145 9.490118 4.756595 6.054024 21 C 4.699680 8.700252 10.839750 6.072653 7.038566 22 C 6.072287 9.922795 11.637551 6.957044 7.940407 23 C 6.758193 10.190945 11.223473 6.760753 7.982675 24 C 6.291555 9.292030 9.926817 5.609855 7.129666 25 C 4.977351 7.977249 8.988702 4.476072 6.116110 26 C 5.273591 2.369995 3.620765 2.360584 3.012921 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668800 29 C 7.835930 3.614001 2.350057 4.948441 5.139512 30 C 6.923995 2.343793 3.605867 4.797163 4.700752 31 C 5.610635 1.356952 4.059869 3.683418 3.672586 32 H 8.042966 6.912012 6.817540 4.792460 3.126637 33 H 6.810440 3.413741 5.071580 4.312590 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239725 35 H 2.847546 2.278040 6.220738 3.355054 4.117341 36 H 2.453638 7.246021 10.610099 6.049414 6.881904 37 H 4.423387 8.706391 11.363868 6.572733 7.289963 38 H 6.768909 10.780681 12.683234 7.976348 8.785505 39 H 7.115220 9.734268 9.769415 5.797207 7.455052 40 H 4.919306 7.364938 7.984190 3.631929 5.624706 41 H 6.569800 4.507247 2.584567 2.261077 3.778128 42 H 8.867532 4.502978 2.590885 5.991413 6.106855 43 H 7.360229 2.554600 4.506157 5.763608 5.426956 44 H 4.183802 2.295736 6.144394 3.359279 2.073743 45 H 3.538319 3.824625 6.766955 2.722053 2.044135 46 H 4.193656 4.642432 5.468623 2.623058 5.181060 47 H 3.433572 4.388200 6.569996 3.939739 5.961105 48 H 4.592874 3.472058 4.882122 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432614 0.000000 9 N 9.149269 11.237317 7.628235 0.000000 10 C 1.317533 1.358382 5.739105 9.921164 0.000000 11 C 2.200627 1.319500 5.665804 11.311908 2.087752 12 C 2.439872 3.603095 3.364709 10.017392 3.477220 13 C 3.301295 4.419161 2.967135 9.999874 4.296951 14 C 4.615488 5.900661 2.476433 10.045381 5.733948 15 C 5.743531 6.938410 3.180577 10.374800 6.788717 16 C 4.729654 6.442600 1.300667 8.885578 5.999332 17 C 6.068912 8.068113 2.302819 7.749407 7.381050 18 C 5.264264 7.382539 1.381664 6.857068 6.567442 19 C 8.224923 10.370678 6.488141 1.157405 9.082122 20 C 5.637727 7.871340 2.467401 5.383580 6.859025 21 C 6.541318 8.786196 3.729549 4.825828 7.717233 22 C 7.255407 9.500452 4.874464 3.505107 8.323722 23 C 7.174392 9.384625 5.086545 2.591374 8.151759 24 C 6.358381 8.531353 4.254271 3.505655 7.340063 25 C 5.537575 7.736020 2.876125 4.827037 6.652809 26 C 4.022992 4.375546 4.426774 11.337372 4.657853 27 C 4.395442 4.489936 5.188277 11.514704 4.783502 28 C 5.476115 5.062860 6.534211 12.830036 5.627235 29 C 6.166156 5.513880 7.205032 13.913368 6.297131 30 C 5.907444 5.417137 6.681961 13.776645 6.201907 31 C 4.903023 4.865863 5.356561 12.553367 5.429952 32 H 2.098294 2.150995 6.361570 9.625174 1.081061 33 H 3.229553 2.145934 6.159741 12.257693 3.146797 34 H 3.250233 5.039400 1.919908 8.150981 4.393032 35 H 5.092201 6.131669 3.316636 10.936947 6.147864 36 H 6.943814 8.962659 3.345273 7.701460 8.240417 37 H 6.912011 9.107163 4.065518 5.629614 8.110985 38 H 8.083003 10.306145 5.830621 3.487293 9.118393 39 H 6.613861 8.678326 4.894425 3.488332 7.476728 40 H 5.131980 7.228461 2.532329 5.639996 6.226059 41 H 4.190992 4.563759 4.939642 10.716491 4.592851 42 H 7.111506 6.237767 8.277653 14.915635 7.120096 43 H 6.700890 6.082262 7.437735 14.683270 6.966968 44 H 3.266067 3.955197 4.073737 10.944526 4.121089 45 H 2.527302 4.182735 2.756271 9.189049 3.751296 46 H 5.641318 6.969598 3.005532 9.657304 6.671871 47 H 6.641893 7.926186 3.474334 10.554234 7.748351 48 H 6.090513 6.952427 4.187091 11.338872 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976853 2.526393 1.506938 2.481673 17 C 7.239225 4.809190 4.825264 3.916772 4.665014 18 C 6.686486 4.391022 4.274988 3.672852 4.350971 19 C 10.358505 8.947689 8.922362 8.919753 9.277945 20 C 7.391771 5.362231 5.284862 4.937153 5.489374 21 C 8.368560 6.395456 6.521922 6.142965 6.775340 22 C 9.240986 7.469331 7.586045 7.340183 7.892902 23 C 9.242381 7.658013 7.620099 7.538594 7.942919 24 C 8.367775 6.821667 6.596156 6.599912 6.886183 25 C 7.400091 5.630717 5.345063 5.240328 5.575319 26 C 3.313175 2.515603 1.525463 2.537329 2.997995 27 C 3.738923 3.583959 2.536365 3.621035 3.662654 28 C 4.396492 4.719065 3.806066 4.763653 4.651900 29 C 4.696328 5.076560 4.348409 5.118541 5.091853 30 C 4.359017 4.386289 3.844260 4.417084 4.634197 31 C 3.668920 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221941 6.637959 7.639064 33 H 1.080374 2.860614 3.598096 4.874940 5.922510 34 H 4.402015 2.664051 1.930562 2.481865 3.077044 35 H 4.909903 2.738129 2.163833 1.091723 2.153310 36 H 8.162122 5.770331 5.884799 4.952558 5.661530 37 H 8.609063 6.547680 6.810595 6.305277 7.047594 38 H 10.072812 8.327285 8.545055 8.269005 8.869981 39 H 8.617788 7.278197 6.938108 7.076294 7.229276 40 H 6.859951 5.149690 4.633928 4.619292 4.804866 41 H 4.034854 3.830484 2.733434 3.865115 3.816597 42 H 5.526360 6.123514 5.431217 6.168414 6.054660 43 H 4.999480 5.062630 4.689744 5.088637 5.344961 44 H 2.720246 1.089659 2.184908 2.813068 4.225127 45 H 3.297626 1.089279 2.176735 2.737726 4.183442 46 H 6.079809 4.222639 2.784075 2.169349 1.091280 47 H 6.848232 4.710744 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288422 6.767349 27 C 4.877298 7.243260 6.561712 10.530335 7.377813 28 C 6.126836 8.530623 7.910376 11.865964 8.755131 29 C 6.576015 8.989336 8.553932 12.910054 9.549224 30 C 5.870151 8.219093 7.962902 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479223 7.764550 32 H 6.785728 7.984649 7.082793 8.880411 7.163841 33 H 5.739850 7.647296 7.230531 11.274139 8.085515 34 H 2.440577 4.189891 3.175290 7.094584 3.780699 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742030 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775032 6.920304 42 H 7.639172 10.054605 9.629458 13.928014 10.619022 43 H 6.510930 8.775450 8.659522 13.611423 9.864671 44 H 3.387551 5.160644 5.010411 9.858800 6.122897 45 H 2.569595 3.956144 3.547215 8.105834 4.479172 46 H 2.769332 4.791461 4.198195 8.597400 5.102189 47 H 2.685131 4.464745 4.392200 9.447994 5.588156 48 H 3.436934 5.698752 5.407207 10.257780 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025835 7.925223 6.718579 27 C 8.702360 9.609277 9.365984 8.151930 7.069590 28 C 10.082463 10.990690 10.724894 9.489887 8.430605 29 C 10.839067 11.846249 11.706689 10.527063 9.387251 30 C 10.316606 11.422692 11.445183 10.360498 9.133004 31 C 8.963089 10.091950 10.173921 9.140493 7.882355 32 H 7.932057 8.370582 8.093658 7.335652 6.839910 33 H 9.088249 10.046395 10.106999 9.216749 8.168251 34 H 5.105103 5.995797 5.839289 4.726785 3.539098 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929235 4.246297 5.260325 5.271277 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056436 8.681533 7.414569 6.433127 42 H 11.915781 12.912223 12.744280 11.544225 10.425866 43 H 11.040890 12.199058 12.305120 11.267111 10.007127 44 H 7.076798 8.229005 8.539947 7.771944 6.543454 45 H 5.409918 6.503089 6.797946 6.086228 4.904909 46 H 6.455302 7.445011 7.325345 6.172317 4.940653 47 H 6.782598 7.941487 8.097285 7.135719 5.821663 48 H 7.837346 8.942428 8.944959 7.838034 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626301 5.613455 6.430368 7.190227 7.201211 33 H 3.165550 3.688749 4.093406 4.082927 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989141 5.046241 4.094207 36 H 7.308994 8.318915 9.601051 10.029752 9.215689 37 H 8.331542 9.142550 10.508418 11.151106 10.504488 38 H 10.046124 10.630321 12.013484 12.839010 12.368970 39 H 8.149184 8.191936 9.477360 10.607107 10.581923 40 H 5.904983 6.139351 7.478309 8.484645 8.322839 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920365 4.975485 4.040185 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319641 3.649068 4.727848 5.433582 5.217391 47 H 4.007876 4.724284 5.633888 5.957078 5.405070 48 H 2.671970 3.194761 3.927381 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466816 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023628 4.981185 0.000000 35 H 2.827906 7.126652 4.780188 3.483850 0.000000 36 H 7.860916 8.795562 8.574457 5.230539 5.211481 37 H 9.129063 8.393184 9.261688 5.632890 6.806447 38 H 11.022802 9.123283 10.880932 7.018004 8.931543 39 H 9.437726 7.382165 9.493416 5.012821 8.081813 40 H 7.130758 6.479316 7.590643 2.756799 5.632944 41 H 3.363415 5.279268 4.251931 3.182750 4.521278 42 H 3.383811 7.968589 4.847274 6.933354 6.052417 43 H 2.132497 7.986996 4.103279 6.554115 4.562708 44 H 2.800021 5.158784 2.677947 3.644741 2.561291 45 H 4.098951 4.602362 3.784039 2.559296 3.028782 46 H 4.242229 7.415054 6.259010 2.653794 3.060115 47 H 4.428845 8.596129 6.840319 3.881970 2.514162 48 H 3.069510 7.887969 5.750342 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815226 10.099842 7.351946 5.456924 42 H 11.091020 12.233362 13.910174 11.583261 9.503003 43 H 9.723186 11.144957 13.113464 11.541367 9.239341 44 H 6.056304 7.087364 9.032847 8.286817 6.107784 45 H 4.864611 5.513149 7.318925 6.656094 4.598715 46 H 5.799014 6.885487 8.468980 6.399587 4.061894 47 H 5.351710 6.963010 8.869602 7.555414 5.164432 48 H 6.691914 8.110869 9.929651 8.105687 5.719903 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974592 4.513883 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490849 6.387301 6.050755 4.763298 4.411551 47 H 4.893551 6.870189 5.983267 4.909131 4.829107 48 H 3.557948 5.131631 4.544972 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515832386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3515 3437. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000038 0.000000716 0.000000250 2 9 0.000000351 0.000001109 0.000000664 3 9 -0.000000365 0.000000409 -0.000000072 4 8 -0.000000135 -0.000000029 -0.000000088 5 7 0.000000721 -0.000000065 0.000000447 6 7 0.000000679 -0.000000576 0.000000232 7 7 0.000000999 -0.000000494 0.000000473 8 7 -0.000000223 0.000000051 -0.000000109 9 7 -0.000000492 -0.000002100 -0.000001151 10 6 0.000000939 -0.000000786 0.000000285 11 6 0.000000922 -0.000000225 0.000000424 12 6 0.000000518 0.000000205 0.000000367 13 6 0.000000014 0.000000346 0.000000132 14 6 -0.000000167 0.000000675 0.000000138 15 6 -0.000000609 0.000000829 -0.000000062 16 6 -0.000000122 0.000000431 0.000000079 17 6 -0.000000082 0.000000254 0.000000080 18 6 -0.000000134 -0.000000067 -0.000000164 19 6 -0.000000375 -0.000001791 -0.000000914 20 6 -0.000000228 -0.000000519 -0.000000349 21 6 -0.000000094 -0.000000674 -0.000000348 22 6 -0.000000167 -0.000001087 -0.000000522 23 6 -0.000000373 -0.000001331 -0.000000766 24 6 -0.000000492 -0.000001171 -0.000000789 25 6 -0.000000465 -0.000000749 -0.000000561 26 6 0.000000019 0.000000547 0.000000236 27 6 -0.000000186 0.000000385 0.000000067 28 6 -0.000000185 0.000000576 0.000000108 29 6 -0.000000028 0.000000959 0.000000347 30 6 0.000000136 0.000001133 0.000000547 31 6 0.000000183 0.000000916 0.000000487 32 1 0.000001005 -0.000001123 0.000000209 33 1 0.000000946 0.000000194 0.000000669 34 1 -0.000000159 -0.000000141 -0.000000162 35 1 -0.000000024 0.000000933 0.000000359 36 1 -0.000000047 0.000000239 0.000000072 37 1 0.000000066 -0.000000498 -0.000000155 38 1 -0.000000047 -0.000001231 -0.000000514 39 1 -0.000000641 -0.000001363 -0.000000938 40 1 -0.000000532 -0.000000622 -0.000000585 41 1 -0.000000289 0.000000093 -0.000000148 42 1 -0.000000057 0.000001105 0.000000396 43 1 0.000000271 0.000001427 0.000000733 44 1 0.000000641 0.000000468 0.000000594 45 1 0.000000518 0.000000027 0.000000342 46 1 -0.000000768 0.000000555 -0.000000268 47 1 -0.000000764 0.000001045 -0.000000069 48 1 -0.000000638 0.000001016 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000026 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.23D-11 DEPred=-3.71D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.67224287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79202 0.20798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 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-0.00000 3.14146 D97 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 0.00000 0.00000 -3.13390 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00428 0.00000 -0.00000 0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.144397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926419 6.673671 2 9 0 -1.989184 10.819262 2.821695 3 9 0 2.367808 9.375957 -0.054689 4 8 0 1.084457 8.418371 4.470079 5 7 0 1.125836 11.197551 5.089223 6 7 0 2.143367 10.918523 5.935407 7 7 0 2.702019 12.623216 4.566714 8 7 0 -0.492368 7.381518 6.489990 9 7 0 3.769348 4.254703 11.990059 10 6 0 3.060319 11.796703 5.583423 11 6 0 1.480096 12.213174 4.284132 12 6 0 -0.101807 10.427951 5.115953 13 6 0 -0.055073 9.191352 4.179760 14 6 0 -1.351210 8.339297 4.373916 15 6 0 -1.369022 7.117979 3.443993 16 6 0 -1.478381 7.879588 5.803377 17 6 0 -2.193869 7.228639 8.034171 18 6 0 -0.874554 7.012708 7.765493 19 6 0 2.985409 4.722494 11.278584 20 6 0 0.121003 6.429782 8.682259 21 6 0 -0.114485 6.371302 10.060173 22 6 0 0.818206 5.809994 10.914141 23 6 0 2.013890 5.301825 10.397226 24 6 0 2.264418 5.361859 9.023747 25 6 0 1.322474 5.922344 8.177964 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179052 9.294857 1.966308 28 6 0 1.283539 9.734260 0.658466 29 6 0 0.320778 10.524760 0.057938 30 6 0 -0.791020 10.885648 0.808398 31 6 0 -0.892832 10.445732 2.114723 32 1 0 4.018913 11.848090 6.080566 33 1 0 0.824952 12.618499 3.526699 34 1 0 0.912619 7.973315 5.323013 35 1 0 -2.207693 8.974842 4.140723 36 1 0 -2.744138 7.002838 8.934778 37 1 0 -1.027582 6.782052 10.475290 38 1 0 0.628860 5.770768 11.980388 39 1 0 3.191693 4.967681 8.624582 40 1 0 1.511237 5.963521 7.112516 41 1 0 1.954038 8.677385 2.399039 42 1 0 0.441161 10.847258 -0.969011 43 1 0 -1.579464 11.502620 0.394529 44 1 0 -0.929755 11.081034 4.841469 45 1 0 -0.239944 10.104685 6.146946 46 1 0 -0.486926 6.499187 3.616894 47 1 0 -2.260033 6.514186 3.627458 48 1 0 -1.377310 7.427941 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917742 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647804 4.234231 4.799737 0.000000 5 N 5.482057 3.871451 5.596474 2.847612 0.000000 6 N 5.977206 5.175233 6.189599 3.085326 1.352499 7 N 7.665686 5.320406 5.658069 4.506281 2.188582 8 N 2.551362 5.245467 7.415605 2.764323 4.375253 9 N 9.342020 12.661478 13.163111 9.005269 10.139666 10 C 7.254658 5.837809 6.174778 4.068992 2.084573 11 C 6.630350 4.014676 5.259582 3.819900 1.343563 12 C 4.117903 2.996487 5.825909 2.421319 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697767 3.804123 5.594920 2.960309 5.057075 16 C 1.734566 4.218178 7.165837 2.938725 4.277947 17 C 1.718386 6.332801 9.531501 4.986545 5.953605 18 C 2.540037 6.338248 8.789374 4.083303 5.355080 19 C 8.187407 11.551456 12.266997 7.976771 9.148364 20 C 3.984808 7.620146 9.490117 4.756594 6.054024 21 C 4.699680 8.700253 10.839749 6.072652 7.038566 22 C 6.072287 9.922796 11.637550 6.957043 7.940407 23 C 6.758193 10.190945 11.223472 6.760752 7.982676 24 C 6.291555 9.292030 9.926815 5.609854 7.129666 25 C 4.977351 7.977249 8.988700 4.476072 6.116110 26 C 5.273591 2.369995 3.620765 2.360584 3.012922 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668801 29 C 7.835930 3.614001 2.350057 4.948441 5.139513 30 C 6.923996 2.343793 3.605867 4.797163 4.700754 31 C 5.610635 1.356952 4.059869 3.683418 3.672588 32 H 8.042963 6.912015 6.817546 4.792460 3.126637 33 H 6.810443 3.413743 5.071570 4.312585 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239724 35 H 2.847546 2.278040 6.220738 3.355054 4.117341 36 H 2.453638 7.246022 10.610098 6.049414 6.881904 37 H 4.423387 8.706392 11.363867 6.572733 7.289963 38 H 6.768909 10.780682 12.683233 7.976347 8.785506 39 H 7.115220 9.734268 9.769412 5.797206 7.455052 40 H 4.919306 7.364938 7.984188 3.631929 5.624706 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106856 43 H 7.360229 2.554600 4.506157 5.763608 5.426957 44 H 4.183804 2.295735 6.144393 3.359279 2.073743 45 H 3.538319 3.824625 6.766955 2.722053 2.044135 46 H 4.193656 4.642431 5.468622 2.623059 5.181060 47 H 3.433572 4.388199 6.569996 3.939739 5.961105 48 H 4.592874 3.472057 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432612 0.000000 9 N 9.149269 11.237315 7.628235 0.000000 10 C 1.317533 1.358382 5.739103 9.921163 0.000000 11 C 2.200627 1.319500 5.665803 11.311907 2.087752 12 C 2.439872 3.603095 3.364709 10.017394 3.477220 13 C 3.301296 4.419160 2.967135 9.999874 4.296952 14 C 4.615488 5.900661 2.476433 10.045381 5.733948 15 C 5.743532 6.938408 3.180577 10.374799 6.788717 16 C 4.729653 6.442599 1.300667 8.885578 5.999330 17 C 6.068910 8.068112 2.302819 7.749407 7.381048 18 C 5.264262 7.382537 1.381664 6.857068 6.567439 19 C 8.224923 10.370676 6.488142 1.157405 9.082120 20 C 5.637725 7.871339 2.467401 5.383580 6.859023 21 C 6.541315 8.786194 3.729549 4.825828 7.717230 22 C 7.255405 9.500451 4.874464 3.505107 8.323719 23 C 7.174391 9.384623 5.086545 2.591374 8.151757 24 C 6.358381 8.531350 4.254270 3.505655 7.340061 25 C 5.537575 7.736017 2.876125 4.827037 6.652807 26 C 4.022995 4.375546 4.426774 11.337372 4.657855 27 C 4.395446 4.489935 5.188276 11.514703 4.783505 28 C 5.476120 5.062860 6.534211 12.830035 5.627239 29 C 6.166160 5.513881 7.205031 13.913367 6.297135 30 C 5.907447 5.417140 6.681961 13.776645 6.201911 31 C 4.903026 4.865865 5.356560 12.553367 5.429955 32 H 2.098294 2.150995 6.361568 9.625171 1.081061 33 H 3.229553 2.145934 6.159740 12.257692 3.146797 34 H 3.250233 5.039396 1.919908 8.150980 4.393031 35 H 5.092201 6.131669 3.316636 10.936947 6.147864 36 H 6.943811 8.962659 3.345273 7.701460 8.240415 37 H 6.912008 9.107162 4.065518 5.629614 8.110982 38 H 8.083001 10.306144 5.830621 3.487293 9.118391 39 H 6.613862 8.678323 4.894425 3.488332 7.476727 40 H 5.131980 7.228458 2.532329 5.639996 6.226058 41 H 4.190996 4.563756 4.939641 10.716489 4.592854 42 H 7.111510 6.237769 8.277652 14.915634 7.120101 43 H 6.700893 6.082266 7.437735 14.683270 6.966972 44 H 3.266066 3.955198 4.073739 10.944529 4.121088 45 H 2.527301 4.182735 2.756272 9.189053 3.751296 46 H 5.641319 6.969595 3.005532 9.657302 6.671871 47 H 6.641894 7.926185 3.474334 10.554232 7.748351 48 H 6.090515 6.952426 4.187091 11.338871 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391024 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506938 2.481673 17 C 7.239226 4.809191 4.825264 3.916772 4.665014 18 C 6.686486 4.391023 4.274988 3.672852 4.350971 19 C 10.358504 8.947691 8.922362 8.919753 9.277944 20 C 7.391771 5.362232 5.284863 4.937153 5.489373 21 C 8.368560 6.395457 6.521923 6.142965 6.775340 22 C 9.240986 7.469333 7.586046 7.340183 7.892902 23 C 9.242380 7.658014 7.620099 7.538594 7.942918 24 C 8.367773 6.821669 6.596156 6.599912 6.886182 25 C 7.400089 5.630718 5.345062 5.240328 5.575318 26 C 3.313173 2.515603 1.525463 2.537328 2.997995 27 C 3.738919 3.583959 2.536365 3.621035 3.662654 28 C 4.396488 4.719065 3.806066 4.763653 4.651899 29 C 4.696326 5.076560 4.348408 5.118541 5.091852 30 C 4.359017 4.386289 3.844260 4.417084 4.634197 31 C 3.668920 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221943 6.637960 7.639065 33 H 1.080374 2.860614 3.598092 4.874939 5.922507 34 H 4.402012 2.664052 1.930563 2.481865 3.077045 35 H 4.909904 2.738129 2.163833 1.091723 2.153310 36 H 8.162124 5.770332 5.884799 4.952558 5.661530 37 H 8.609064 6.547682 6.810595 6.305277 7.047593 38 H 10.072813 8.327287 8.545055 8.269005 8.869980 39 H 8.617786 7.278199 6.938108 7.076294 7.229274 40 H 6.859948 5.149691 4.633928 4.619291 4.804865 41 H 4.034849 3.830483 2.733434 3.865115 3.816597 42 H 5.526358 6.123514 5.431217 6.168414 6.054659 43 H 4.999481 5.062630 4.689744 5.088637 5.344960 44 H 2.720248 1.089659 2.184908 2.813068 4.225128 45 H 3.297626 1.089279 2.176735 2.737726 4.183442 46 H 6.079806 4.222639 2.784074 2.169349 1.091280 47 H 6.848231 4.710745 3.511995 2.171219 1.091845 48 H 5.884019 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288421 6.767349 27 C 4.877298 7.243260 6.561711 10.530333 7.377813 28 C 6.126835 8.530623 7.910376 11.865963 8.755131 29 C 6.576015 8.989336 8.553931 12.910053 9.549224 30 C 5.870151 8.219093 7.962902 12.722841 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764550 32 H 6.785726 7.984645 7.082790 8.880408 7.163837 33 H 5.739850 7.647298 7.230532 11.274139 8.085515 34 H 2.440577 4.189891 3.175289 7.094584 3.780698 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590148 2.148079 41 H 4.899745 7.145538 6.290542 9.775030 6.920303 42 H 7.639172 10.054605 9.629457 13.928013 10.619021 43 H 6.510930 8.775450 8.659522 13.611423 9.864671 44 H 3.387553 5.160647 5.010414 9.858803 6.122900 45 H 2.569595 3.956145 3.547217 8.105837 4.479174 46 H 2.769332 4.791461 4.198195 8.597398 5.102188 47 H 2.685131 4.464745 4.392200 9.447993 5.588155 48 H 3.436934 5.698752 5.407207 10.257779 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025835 7.925222 6.718579 27 C 8.702360 9.609276 9.365983 8.151929 7.069589 28 C 10.082462 10.990690 10.724893 9.489886 8.430603 29 C 10.839067 11.846248 11.706688 10.527061 9.387250 30 C 10.316606 11.422693 11.445183 10.360497 9.133003 31 C 8.963090 10.091951 10.173921 9.140493 7.882355 32 H 7.932053 8.370578 8.093655 7.335650 6.839908 33 H 9.088250 10.046396 10.106999 9.216747 8.168249 34 H 5.105102 5.995797 5.839288 4.726785 3.539097 35 H 6.797045 8.065451 8.393845 7.543033 6.170829 36 H 2.929236 4.246297 5.260325 5.271277 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263763 9.056435 8.681531 7.414567 6.433126 42 H 11.915781 12.912223 12.744279 11.544223 10.425865 43 H 11.040890 12.199059 12.305120 11.267110 10.007127 44 H 7.076801 8.229008 8.539950 7.771947 6.543457 45 H 5.409920 6.503091 6.797949 6.086231 4.904912 46 H 6.455301 7.445010 7.325344 6.172315 4.940652 47 H 6.782597 7.941486 8.097283 7.135717 5.821661 48 H 7.837346 8.942428 8.944958 7.838033 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626304 5.613460 6.430374 7.190233 7.201216 33 H 3.165545 3.688741 4.093397 4.082921 3.606009 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046241 4.094207 36 H 7.308995 8.318915 9.601051 10.029753 9.215690 37 H 8.331542 9.142549 10.508418 11.151107 10.504488 38 H 10.046124 10.630321 12.013484 12.839010 12.368970 39 H 8.149183 8.191935 9.477359 10.607105 10.581922 40 H 5.904982 6.139349 7.478307 8.484644 8.322838 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920364 4.975484 4.040184 45 H 3.461002 4.488552 5.708032 6.129184 5.423438 46 H 3.319641 3.649067 4.727847 5.433580 5.217390 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671969 3.194761 3.927381 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466819 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023627 4.981181 0.000000 35 H 2.827907 7.126652 4.780188 3.483850 0.000000 36 H 7.860916 8.795558 8.574460 5.230539 5.211481 37 H 9.129063 8.393179 9.261691 5.632890 6.806448 38 H 11.022803 9.123278 10.880934 7.018003 8.931543 39 H 9.437725 7.382164 9.493413 5.012821 8.081813 40 H 7.130758 6.479315 7.590640 2.756799 5.632943 41 H 3.363415 5.279273 4.251922 3.182750 4.521278 42 H 3.383811 7.968596 4.847268 6.933354 6.052417 43 H 2.132497 7.987001 4.103278 6.554115 4.562708 44 H 2.800020 5.158784 2.677949 3.644742 2.561292 45 H 4.098951 4.602361 3.784040 2.559297 3.028780 46 H 4.242228 7.415055 6.259005 2.653795 3.060115 47 H 4.428845 8.596129 6.840316 3.881970 2.514162 48 H 3.069509 7.887972 5.750338 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815225 10.099841 7.351944 5.456922 42 H 11.091021 12.233362 13.910174 11.583259 9.503002 43 H 9.723186 11.144958 13.113465 11.541367 9.239340 44 H 6.056307 7.087367 9.032850 8.286819 6.107785 45 H 4.864612 5.513151 7.318928 6.656097 4.598717 46 H 5.799014 6.885487 8.468979 6.399585 4.061893 47 H 5.351709 6.963010 8.869601 7.555412 5.164431 48 H 6.691914 8.110869 9.929650 8.105686 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974591 4.513882 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490849 6.387300 6.050753 4.763298 4.411551 47 H 4.893551 6.870189 5.983267 4.909131 4.829106 48 H 3.557948 5.131630 4.544971 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516136299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2248 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 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 -0.000000133 0.000000748 0.000000250 2 9 0.000000340 0.000001116 0.000000663 3 9 -0.000000370 0.000000408 -0.000000075 4 8 -0.000000156 -0.000000019 -0.000000096 5 7 0.000000749 -0.000000262 0.000000447 6 7 0.000000618 -0.000000583 0.000000073 7 7 0.000001140 -0.000000450 0.000000469 8 7 -0.000000272 -0.000000003 -0.000000006 9 7 -0.000000508 -0.000002083 -0.000001149 10 6 0.000000931 -0.000000779 0.000000280 11 6 0.000000814 -0.000000125 0.000000647 12 6 0.000000557 0.000000221 0.000000381 13 6 0.000000052 0.000000366 0.000000138 14 6 -0.000000176 0.000000664 0.000000114 15 6 -0.000000600 0.000000824 -0.000000070 16 6 -0.000000031 0.000000401 0.000000166 17 6 -0.000000033 0.000000228 0.000000076 18 6 -0.000000071 -0.000000031 -0.000000306 19 6 -0.000000306 -0.000001836 -0.000000868 20 6 -0.000000241 -0.000000512 -0.000000349 21 6 -0.000000091 -0.000000680 -0.000000382 22 6 -0.000000219 -0.000001066 -0.000000492 23 6 -0.000000393 -0.000001317 -0.000000781 24 6 -0.000000482 -0.000001164 -0.000000852 25 6 -0.000000492 -0.000000732 -0.000000564 26 6 0.000000016 0.000000542 0.000000228 27 6 -0.000000198 0.000000388 0.000000053 28 6 -0.000000179 0.000000579 0.000000113 29 6 -0.000000030 0.000000958 0.000000354 30 6 0.000000138 0.000001145 0.000000538 31 6 0.000000205 0.000000912 0.000000487 32 1 0.000001008 -0.000001143 0.000000170 33 1 0.000000903 0.000000235 0.000000654 34 1 -0.000000178 -0.000000145 -0.000000153 35 1 -0.000000027 0.000000939 0.000000355 36 1 -0.000000058 0.000000249 0.000000076 37 1 0.000000067 -0.000000504 -0.000000152 38 1 -0.000000042 -0.000001234 -0.000000507 39 1 -0.000000631 -0.000001364 -0.000000932 40 1 -0.000000533 -0.000000625 -0.000000557 41 1 -0.000000293 0.000000086 -0.000000157 42 1 -0.000000056 0.000001108 0.000000396 43 1 0.000000277 0.000001432 0.000000732 44 1 0.000000646 0.000000455 0.000000598 45 1 0.000000517 0.000000035 0.000000326 46 1 -0.000000772 0.000000555 -0.000000267 47 1 -0.000000767 0.000001045 -0.000000069 48 1 -0.000000641 0.000001020 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000619 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 0.000000036 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= 3.96D-11 DEPred=-2.14D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.34261994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 0.00000 -0.00000 -0.00000 2.14055 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27111 -0.00000 0.00000 -0.00000 -0.00000 1.27111 D6 -0.83632 0.00000 0.00000 -0.00000 -0.00000 -0.83632 D7 -2.93515 0.00000 0.00000 -0.00000 -0.00000 -2.93515 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 -0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 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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 0.000014 0.000004 NO Predicted change in Energy=-7.648598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926417 6.673667 2 9 0 -1.989176 10.819267 2.821704 3 9 0 2.367805 9.375959 -0.054693 4 8 0 1.084459 8.418358 4.470073 5 7 0 1.125841 11.197545 5.089219 6 7 0 2.143390 10.918506 5.935377 7 7 0 2.702003 12.623235 4.566712 8 7 0 -0.492368 7.381511 6.489988 9 7 0 3.769344 4.254715 11.990072 10 6 0 3.060330 11.796700 5.583395 11 6 0 1.480078 12.213191 4.284146 12 6 0 -0.101799 10.427940 5.115957 13 6 0 -0.055069 9.191345 4.179759 14 6 0 -1.351209 8.339292 4.373913 15 6 0 -1.369023 7.117976 3.443989 16 6 0 -1.478380 7.879583 5.803374 17 6 0 -2.193871 7.228637 8.034168 18 6 0 -0.874555 7.012704 7.765492 19 6 0 2.985406 4.722502 11.278594 20 6 0 0.121000 6.429780 8.682260 21 6 0 -0.114491 6.371301 10.060173 22 6 0 0.818200 5.809997 10.914144 23 6 0 2.013886 5.301830 10.397232 24 6 0 2.264417 5.361862 9.023754 25 6 0 1.322473 5.922343 8.177968 26 6 0 0.069888 9.649340 2.730047 27 6 0 1.179052 9.294855 1.966305 28 6 0 1.283539 9.734263 0.658465 29 6 0 0.320779 10.524769 0.057942 30 6 0 -0.791016 10.885657 0.808405 31 6 0 -0.892827 10.445736 2.114729 32 1 0 4.018933 11.848083 6.080520 33 1 0 0.824914 12.618529 3.526735 34 1 0 0.912621 7.973302 5.323007 35 1 0 -2.207690 8.974839 4.140722 36 1 0 -2.744140 7.002839 8.934776 37 1 0 -1.027589 6.782049 10.475288 38 1 0 0.628852 5.770771 11.980391 39 1 0 3.191694 4.967685 8.624591 40 1 0 1.511239 5.963519 7.112521 41 1 0 1.954038 8.677379 2.399032 42 1 0 0.441161 10.847270 -0.969006 43 1 0 -1.579459 11.502633 0.394540 44 1 0 -0.929750 11.081021 4.841482 45 1 0 -0.239926 10.104669 6.146950 46 1 0 -0.486930 6.499180 3.616889 47 1 0 -2.260037 6.514186 3.627451 48 1 0 -1.377309 7.427940 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647806 4.234231 4.799737 0.000000 5 N 5.482058 3.871440 5.596470 2.847619 0.000000 6 N 5.977222 5.175221 6.189568 3.085319 1.352499 7 N 7.665687 5.320387 5.658080 4.506304 2.188582 8 N 2.551362 5.245465 7.415609 2.764325 4.375256 9 N 9.342021 12.661471 13.163123 9.005272 10.139662 10 C 7.254670 5.837793 6.174756 4.068998 2.084573 11 C 6.630344 4.014659 5.259607 3.819926 1.343564 12 C 4.117900 2.996486 5.825910 2.421320 1.449174 13 C 4.045200 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994433 5.875227 2.438847 3.849291 15 C 3.697767 3.804127 5.594922 2.960307 5.057076 16 C 1.734566 4.218176 7.165838 2.938727 4.277950 17 C 1.718386 6.332796 9.531503 4.986548 5.953607 18 C 2.540037 6.338244 8.789378 4.083306 5.355083 19 C 8.187407 11.551449 12.267008 7.976773 9.148361 20 C 3.984808 7.620141 9.490123 4.756597 6.054026 21 C 4.699679 8.700246 10.839755 6.072656 7.038568 22 C 6.072286 9.922788 11.637558 6.957047 7.940407 23 C 6.758193 10.190939 11.223481 6.760755 7.982674 24 C 6.291556 9.292026 9.926825 5.609856 7.129664 25 C 4.977352 7.977245 8.988709 4.476073 6.116109 26 C 5.273589 2.369995 3.620765 2.360584 3.012917 27 C 6.427571 3.618454 2.346091 2.654439 3.657274 28 C 7.590283 4.070320 1.346332 4.037275 4.668795 29 C 7.835928 3.614001 2.350057 4.948441 5.139505 30 C 6.923992 2.343793 3.605867 4.797163 4.700743 31 C 5.610632 1.356952 4.059869 3.683418 3.672578 32 H 8.042981 6.911998 6.817511 4.792462 3.126637 33 H 6.810426 3.413725 5.071627 4.312619 2.133332 34 H 4.118747 4.772469 5.744968 0.977292 3.239731 35 H 2.847545 2.278040 6.220736 3.355053 4.117341 36 H 2.453638 7.246015 10.610100 6.049416 6.881905 37 H 4.423385 8.706384 11.363872 6.572737 7.289966 38 H 6.768908 10.780673 12.683240 7.976351 8.785506 39 H 7.115221 9.734265 9.769424 5.797207 7.455049 40 H 4.919308 7.364937 7.984197 3.631929 5.624705 41 H 6.569801 4.507247 2.584566 2.261077 3.778129 42 H 8.867530 4.502978 2.590885 5.991413 6.106847 43 H 7.360225 2.554600 4.506157 5.763608 5.426946 44 H 4.183791 2.295736 6.144399 3.359279 2.073742 45 H 3.538323 3.824629 6.766953 2.722050 2.044136 46 H 4.193656 4.642436 5.468627 2.623057 5.181063 47 H 3.433573 4.388202 6.569996 3.939738 5.961106 48 H 4.592874 3.472063 4.882120 3.366864 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445801 6.432625 0.000000 9 N 9.149271 11.237330 7.628235 0.000000 10 C 1.317533 1.358382 5.739117 9.921176 0.000000 11 C 2.200626 1.319500 5.665811 11.311912 2.087752 12 C 2.439873 3.603095 3.364704 10.017380 3.477220 13 C 3.301289 4.419168 2.967135 9.999872 4.296950 14 C 4.615488 5.900666 2.476434 10.045382 5.733950 15 C 5.743526 6.938417 3.180579 10.374807 6.788718 16 C 4.729662 6.442606 1.300667 8.885579 5.999340 17 C 6.068928 8.068117 2.302819 7.749407 7.381064 18 C 5.264276 7.382548 1.381664 6.857068 6.567457 19 C 8.224926 10.370691 6.488142 1.157405 9.082135 20 C 5.637738 7.871352 2.467401 5.383581 6.859041 21 C 6.541333 8.786206 3.729550 4.825828 7.717252 22 C 7.255420 9.500464 4.874465 3.505107 8.323740 23 C 7.174397 9.384638 5.086545 2.591374 8.151774 24 C 6.358381 8.531368 4.254271 3.505656 7.340074 25 C 5.537577 7.736034 2.876125 4.827038 6.652821 26 C 4.022976 4.375547 4.426775 11.337372 4.657842 27 C 4.395420 4.489945 5.188279 11.514708 4.783490 28 C 5.476091 5.062864 6.534213 12.830042 5.627217 29 C 6.166132 5.513873 7.205033 13.913371 6.297109 30 C 5.907424 5.417124 6.681961 13.776645 6.201887 31 C 4.903007 4.865853 5.356560 12.553365 5.429935 32 H 2.098294 2.150995 6.361585 9.625192 1.081061 33 H 3.229553 2.145934 6.159745 12.257695 3.146797 34 H 3.250233 5.039418 1.919911 8.150982 4.393042 35 H 5.092202 6.131667 3.316636 10.936947 6.147864 36 H 6.943831 8.962661 3.345273 7.701460 8.240432 37 H 6.912031 9.107172 4.065518 5.629614 8.111006 38 H 8.083019 10.306155 5.830621 3.487293 9.118413 39 H 6.613855 8.678342 4.894426 3.488333 7.476735 40 H 5.131976 7.228476 2.532329 5.639996 6.226067 41 H 4.190971 4.563778 4.939645 10.716498 4.592844 42 H 7.111482 6.237759 8.277654 14.915639 7.120072 43 H 6.700872 6.082243 7.437735 14.683268 6.966946 44 H 3.266069 3.955193 4.073727 10.944509 4.121088 45 H 2.527309 4.182734 2.756264 9.189030 3.751300 46 H 5.641313 6.969612 3.005534 9.657312 6.671875 47 H 6.641892 7.926193 3.474338 10.554244 7.748353 48 H 6.090503 6.952431 4.187092 11.338878 6.994789 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391036 1.551714 0.000000 14 C 4.799096 2.544425 1.563223 0.000000 15 C 5.897835 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976851 2.526393 1.506939 2.481673 17 C 7.239222 4.809185 4.825263 3.916772 4.665015 18 C 6.686488 4.391016 4.274987 3.672852 4.350973 19 C 10.358510 8.947678 8.922360 8.919754 9.277951 20 C 7.391775 5.362223 5.284861 4.937154 5.489377 21 C 8.368561 6.395448 6.521921 6.142965 6.775343 22 C 9.240988 7.469322 7.586044 7.340183 7.892907 23 C 9.242385 7.658002 7.620097 7.538595 7.942925 24 C 8.367782 6.821656 6.596154 6.599914 6.886189 25 C 7.400098 5.630707 5.345061 5.240329 5.575325 26 C 3.313184 2.515603 1.525463 2.537329 2.997997 27 C 3.738942 3.583959 2.536365 3.621035 3.662655 28 C 4.396507 4.719066 3.806066 4.763653 4.651901 29 C 4.696333 5.076561 4.348408 5.118541 5.091855 30 C 4.359012 4.386289 3.844260 4.417084 4.634200 31 C 3.668916 3.103774 2.557281 3.122680 3.614925 32 H 3.131461 4.464036 5.221938 6.637961 7.639063 33 H 1.080374 2.860612 3.598110 4.874945 5.922524 34 H 4.402033 2.664050 1.930562 2.481865 3.077043 35 H 4.909900 2.738131 2.163833 1.091722 2.153309 36 H 8.162116 5.770326 5.884798 4.952558 5.661532 37 H 8.609061 6.547674 6.810595 6.305277 7.047595 38 H 10.072812 8.327276 8.545053 8.269005 8.869985 39 H 8.617798 7.278185 6.938106 7.076296 7.229283 40 H 6.859961 5.149680 4.633926 4.619294 4.804873 41 H 4.034880 3.830484 2.733434 3.865115 3.816596 42 H 5.526364 6.123514 5.431217 6.168414 6.054662 43 H 4.999469 5.062630 4.689744 5.088638 5.344964 44 H 2.720239 1.089659 2.184908 2.813063 4.225125 45 H 3.297622 1.089279 2.176735 2.737729 4.183443 46 H 6.079824 4.222639 2.784075 2.169349 1.091280 47 H 6.848238 4.710744 3.511995 2.171219 1.091845 48 H 5.884029 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027134 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288422 6.767349 27 C 4.877298 7.243261 6.561713 10.530339 7.377816 28 C 6.126836 8.530623 7.910378 11.865969 8.755135 29 C 6.576015 8.989335 8.553932 12.910057 9.549225 30 C 5.870150 8.219090 7.962901 12.722841 9.093085 31 C 4.531459 6.861647 6.611896 11.479221 7.764548 32 H 6.785739 7.984669 7.082813 8.880430 7.163863 33 H 5.739848 7.647283 7.230527 11.274141 8.085514 34 H 2.440579 4.189894 3.175292 7.094586 3.780701 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742029 2.723898 4.581611 2.158310 38 H 6.858794 5.066143 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784572 4.022163 2.686852 4.590148 2.148079 41 H 4.899747 7.145541 6.290546 9.775039 6.920309 42 H 7.639172 10.054604 9.629458 13.928018 10.619024 43 H 6.510929 8.775446 8.659520 13.611421 9.864669 44 H 3.387542 5.160631 5.010398 9.858784 6.122883 45 H 2.569596 3.956141 3.547208 8.105816 4.479160 46 H 2.769332 4.791462 4.198198 8.597407 5.102193 47 H 2.685133 4.464748 4.392205 9.448004 5.588162 48 H 3.436935 5.698753 5.407209 10.257786 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025835 7.925224 6.718580 27 C 8.702363 9.609281 9.365988 8.151934 7.069594 28 C 10.082466 10.990694 10.724899 9.489893 8.430609 29 C 10.839068 11.846250 11.706692 10.527066 9.387254 30 C 10.316604 11.422691 11.445183 10.360499 9.133005 31 C 8.963086 10.091948 10.173919 9.140492 7.882355 32 H 7.932085 8.370609 8.093679 7.335667 6.839925 33 H 9.088242 10.046390 10.107001 9.216756 8.168258 34 H 5.105106 5.995800 5.839290 4.726785 3.539098 35 H 6.797043 8.065450 8.393845 7.543033 6.170830 36 H 2.929234 4.246296 5.260325 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263770 9.056442 8.681539 7.414575 6.433133 42 H 11.915782 12.912225 12.744283 11.544229 10.425870 43 H 11.040886 12.199055 12.305119 11.267111 10.007127 44 H 7.076783 8.228989 8.539930 7.771929 6.543440 45 H 5.409907 6.503075 6.797929 6.086210 4.904893 46 H 6.455306 7.445016 7.325352 6.172324 4.940660 47 H 6.782603 7.941494 8.097294 7.135728 5.821672 48 H 7.837349 8.942432 8.944964 7.838040 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626285 5.613435 6.430341 7.190198 7.201185 33 H 3.165574 3.688789 4.093446 4.082954 3.606022 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762665 4.037390 4.989140 5.046239 4.094206 36 H 7.308993 8.318915 9.601051 10.029751 9.215686 37 H 8.331541 9.142552 10.508420 11.151106 10.504485 38 H 10.046124 10.630325 12.013488 12.839011 12.368967 39 H 8.149185 8.191941 9.477367 10.607111 10.581925 40 H 5.904985 6.139355 7.478314 8.484650 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987992 4.920370 4.975490 4.040189 45 H 3.461002 4.488551 5.708030 6.129184 5.423440 46 H 3.319645 3.649071 4.727853 5.433587 5.217397 47 H 4.007877 4.724284 5.633889 5.957079 5.405072 48 H 2.671970 3.194760 3.927381 4.236570 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466797 0.000000 33 H 3.108927 4.161388 0.000000 34 H 4.434594 5.023636 4.981206 0.000000 35 H 2.827905 7.126652 4.780182 3.483851 0.000000 36 H 7.860912 8.795585 8.574440 5.230542 5.211479 37 H 9.129059 8.393216 9.261677 5.632895 6.806446 38 H 11.022799 9.123313 10.880924 7.018007 8.931541 39 H 9.437726 7.382174 9.493428 5.012820 8.081814 40 H 7.130759 6.479324 7.590655 2.756797 5.632945 41 H 3.363415 5.279253 4.251976 3.182751 4.521277 42 H 3.383811 7.968557 4.847300 6.933354 6.052415 43 H 2.132497 7.986970 4.103277 6.554115 4.562707 44 H 2.800024 5.158785 2.677935 3.644738 2.561288 45 H 4.098953 4.602367 3.784032 2.559291 3.028789 46 H 4.242233 7.415054 6.259033 2.653793 3.060115 47 H 4.428847 8.596131 6.840327 3.881970 2.514161 48 H 3.069514 7.887961 5.750359 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292300 4.950951 2.470217 0.000000 41 H 8.221490 8.815231 10.099848 7.351952 5.456930 42 H 11.091019 12.233362 13.910175 11.583267 9.503009 43 H 9.723181 11.144952 13.113459 11.541368 9.239343 44 H 6.056289 7.087349 9.032830 8.286802 6.107771 45 H 4.864608 5.513142 7.318912 6.656074 4.598698 46 H 5.799016 6.885490 8.468985 6.399596 4.061902 47 H 5.351713 6.963014 8.869608 7.555425 5.164442 48 H 6.691916 8.110871 9.929654 8.105694 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974598 4.513887 0.000000 45 H 4.571381 7.186944 6.069503 1.770132 0.000000 46 H 3.490852 6.387306 6.050760 4.763296 4.411549 47 H 4.893551 6.870190 5.983269 4.909127 4.829109 48 H 3.557944 5.131633 4.544977 4.417825 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514816840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2248 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000145 0.000000656 0.000000251 2 9 0.000000351 0.000001109 0.000000651 3 9 -0.000000384 0.000000413 -0.000000065 4 8 -0.000000094 -0.000000092 -0.000000058 5 7 0.000000596 0.000000084 0.000000311 6 7 0.000000902 -0.000000597 0.000000467 7 7 0.000000873 -0.000000639 0.000000428 8 7 -0.000000117 0.000000120 -0.000000286 9 7 -0.000000478 -0.000002122 -0.000001143 10 6 0.000000948 -0.000000765 0.000000319 11 6 0.000000995 -0.000000106 0.000000318 12 6 0.000000414 0.000000091 0.000000356 13 6 -0.000000030 0.000000345 0.000000193 14 6 -0.000000122 0.000000641 0.000000223 15 6 -0.000000645 0.000000853 -0.000000045 16 6 -0.000000327 0.000000536 -0.000000043 17 6 -0.000000187 0.000000294 0.000000068 18 6 -0.000000295 -0.000000122 0.000000074 19 6 -0.000000504 -0.000001702 -0.000001033 20 6 -0.000000203 -0.000000525 -0.000000301 21 6 -0.000000087 -0.000000668 -0.000000269 22 6 -0.000000065 -0.000001141 -0.000000609 23 6 -0.000000350 -0.000001350 -0.000000737 24 6 -0.000000527 -0.000001155 -0.000000668 25 6 -0.000000338 -0.000000824 -0.000000559 26 6 0.000000034 0.000000535 0.000000211 27 6 -0.000000120 0.000000350 0.000000033 28 6 -0.000000207 0.000000589 0.000000100 29 6 -0.000000019 0.000000957 0.000000340 30 6 0.000000166 0.000001112 0.000000558 31 6 0.000000099 0.000000974 0.000000442 32 1 0.000000975 -0.000001124 0.000000198 33 1 0.000000996 0.000000185 0.000000703 34 1 -0.000000152 -0.000000092 -0.000000190 35 1 -0.000000012 0.000000953 0.000000357 36 1 -0.000000008 0.000000216 0.000000056 37 1 0.000000056 -0.000000496 -0.000000164 38 1 -0.000000057 -0.000001233 -0.000000525 39 1 -0.000000656 -0.000001357 -0.000000945 40 1 -0.000000529 -0.000000614 -0.000000632 41 1 -0.000000295 0.000000105 -0.000000132 42 1 -0.000000059 0.000001100 0.000000410 43 1 0.000000265 0.000001422 0.000000742 44 1 0.000000646 0.000000489 0.000000592 45 1 0.000000535 -0.000000003 0.000000367 46 1 -0.000000752 0.000000552 -0.000000272 47 1 -0.000000747 0.000001046 -0.000000070 48 1 -0.000000629 0.000001000 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000056 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 3.18D-12 DEPred=-7.65D-12 R=-4.16D-01 Trust test=-4.16D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.72678747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -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 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.281862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926429 6.673675 2 9 0 -1.989190 10.819254 2.821687 3 9 0 2.367812 9.375960 -0.054684 4 8 0 1.084457 8.418383 4.470085 5 7 0 1.125828 11.197557 5.089226 6 7 0 2.143346 10.918541 5.935430 7 7 0 2.702024 12.623207 4.566714 8 7 0 -0.492367 7.381519 6.489989 9 7 0 3.769348 4.254686 11.990049 10 6 0 3.060307 11.796712 5.583444 11 6 0 1.480104 12.213165 4.284122 12 6 0 -0.101816 10.427959 5.115950 13 6 0 -0.055076 9.191358 4.179760 14 6 0 -1.351210 8.339298 4.373916 15 6 0 -1.369014 7.117977 3.443996 16 6 0 -1.478381 7.879592 5.803378 17 6 0 -2.193866 7.228648 8.034175 18 6 0 -0.874552 7.012712 7.765494 19 6 0 2.985410 4.722481 11.278576 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114475 6.371314 10.060174 22 6 0 0.818215 5.810002 10.914139 23 6 0 2.013891 5.301817 10.397220 24 6 0 2.264411 5.361840 9.023739 25 6 0 1.322467 5.922328 8.177958 26 6 0 0.069883 9.649343 2.730046 27 6 0 1.179053 9.294861 1.966311 28 6 0 1.283541 9.734261 0.658468 29 6 0 0.320778 10.524756 0.057936 30 6 0 -0.791023 10.885641 0.808393 31 6 0 -0.892836 10.445728 2.114719 32 1 0 4.018893 11.848105 6.080599 33 1 0 0.824972 12.618479 3.526672 34 1 0 0.912618 7.973325 5.323018 35 1 0 -2.207694 8.974838 4.140720 36 1 0 -2.744133 7.002848 8.934783 37 1 0 -1.027565 6.782076 10.475294 38 1 0 0.628876 5.770784 11.980388 39 1 0 3.191680 4.967649 8.624571 40 1 0 1.511224 5.963497 7.112509 41 1 0 1.954041 8.677394 2.399045 42 1 0 0.441161 10.847252 -0.969014 43 1 0 -1.579469 11.502609 0.394521 44 1 0 -0.929762 11.081041 4.841462 45 1 0 -0.239956 10.104695 6.146943 46 1 0 -0.486915 6.499189 3.616900 47 1 0 -2.260022 6.514180 3.627460 48 1 0 -1.377300 7.427936 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482047 3.871458 5.596476 2.847606 0.000000 6 N 5.977188 5.175240 6.189620 3.085332 1.352499 7 N 7.665678 5.320419 5.658059 4.506263 2.188582 8 N 2.551362 5.245469 7.415603 2.764322 4.375254 9 N 9.342020 12.661484 13.163105 9.005269 10.139675 10 C 7.254642 5.837820 6.174793 4.068987 2.084573 11 C 6.630347 4.014686 5.259562 3.819881 1.343563 12 C 4.117896 2.996487 5.825909 2.421318 1.449174 13 C 4.045198 2.869706 4.882108 1.407237 2.499300 14 C 2.847116 2.994431 5.875227 2.438847 3.849290 15 C 3.697772 3.804122 5.594919 2.960310 5.057074 16 C 1.734565 4.218177 7.165836 2.938725 4.277945 17 C 1.718387 6.332801 9.531500 4.986543 5.953598 18 C 2.540037 6.338250 8.789371 4.083301 5.355078 19 C 8.187406 11.551461 12.266991 7.976770 9.148372 20 C 3.984808 7.620149 9.490113 4.756593 6.054025 21 C 4.699681 8.700253 10.839741 6.072645 7.038558 22 C 6.072287 9.922798 11.637542 6.957038 7.940403 23 C 6.758192 10.190950 11.223466 6.760751 7.982682 24 C 6.291554 9.292037 9.926813 5.609859 7.129682 25 C 4.977350 7.977255 8.988699 4.476077 6.116124 26 C 5.273589 2.369995 3.620764 2.360585 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037275 4.668804 29 C 7.835930 3.614001 2.350056 4.948442 5.139518 30 C 6.923995 2.343793 3.605867 4.797163 4.700760 31 C 5.610633 1.356952 4.059869 3.683418 3.672594 32 H 8.042944 6.912026 6.817570 4.792459 3.126637 33 H 6.810447 3.413755 5.071527 4.312559 2.133333 34 H 4.118741 4.772469 5.744967 0.977292 3.239721 35 H 2.847546 2.278039 6.220738 3.355054 4.117343 36 H 2.453639 7.246022 10.610097 6.049411 6.881896 37 H 4.423388 8.706390 11.363857 6.572722 7.289945 38 H 6.768911 10.780683 12.683223 7.976339 8.785496 39 H 7.115218 9.734277 9.769413 5.797215 7.455076 40 H 4.919303 7.364946 7.984191 3.631942 5.624731 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106861 43 H 7.360228 2.554600 4.506157 5.763608 5.426965 44 H 4.183802 2.295737 6.144391 3.359279 2.073744 45 H 3.538308 3.824623 6.766956 2.722053 2.044134 46 H 4.193662 4.642430 5.468621 2.623059 5.181057 47 H 3.433581 4.388198 6.569994 3.939740 5.961104 48 H 4.592879 3.472056 4.882120 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432606 0.000000 9 N 9.149276 11.237314 7.628234 0.000000 10 C 1.317533 1.358382 5.739098 9.921163 0.000000 11 C 2.200627 1.319500 5.665801 11.311911 2.087753 12 C 2.439871 3.603095 3.364715 10.017406 3.477219 13 C 3.301302 4.419154 2.967136 9.999877 4.296953 14 C 4.615490 5.900657 2.476432 10.045379 5.733947 15 C 5.743536 6.938401 3.180572 10.374787 6.788717 16 C 4.729646 6.442593 1.300667 8.885578 5.999323 17 C 6.068892 8.068103 2.302819 7.749407 7.381031 18 C 5.264252 7.382530 1.381664 6.857067 6.567428 19 C 8.224928 10.370674 6.488141 1.157405 9.082118 20 C 5.637720 7.871332 2.467401 5.383580 6.859014 21 C 6.541295 8.786179 3.729548 4.825828 7.717207 22 C 7.255391 9.500437 4.874463 3.505107 8.323700 23 C 7.174393 9.384619 5.086545 2.591374 8.151753 24 C 6.358400 8.531356 4.254271 3.505655 7.340072 25 C 5.537592 7.736023 2.876126 4.827037 6.652817 26 C 4.023008 4.375543 4.426774 11.337372 4.657864 27 C 4.395464 4.489925 5.188275 11.514700 4.783516 28 C 5.476140 5.062854 6.534209 12.830031 5.627254 29 C 6.166178 5.513883 7.205030 13.913365 6.297152 30 C 5.907462 5.417148 6.681961 13.776646 6.201927 31 C 4.903038 4.865872 5.356561 12.553370 5.429967 32 H 2.098294 2.150995 6.361561 9.625168 1.081061 33 H 3.229553 2.145934 6.159739 12.257696 3.146797 34 H 3.250237 5.039383 1.919907 8.150980 4.393026 35 H 5.092202 6.131672 3.316636 10.936948 6.147866 36 H 6.943790 8.962649 3.345273 7.701459 8.240396 37 H 6.911974 9.107138 4.065516 5.629614 8.110947 38 H 8.082979 10.306125 5.830620 3.487293 9.118363 39 H 6.613894 8.678337 4.894426 3.488332 7.476751 40 H 5.132013 7.228473 2.532330 5.639996 6.226082 41 H 4.191014 4.563739 4.939639 10.716484 4.592860 42 H 7.111530 6.237772 8.277651 14.915631 7.120119 43 H 6.700907 6.082279 7.437735 14.683272 6.966989 44 H 3.266063 3.955203 4.073748 10.944545 4.121089 45 H 2.527294 4.182736 2.756280 9.189069 3.751292 46 H 5.641323 6.969582 3.005524 9.657287 6.671868 47 H 6.641895 7.926179 3.474328 10.554217 7.748349 48 H 6.090522 6.952420 4.187086 11.338859 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897815 3.918826 2.562555 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239224 4.809189 4.825263 3.916772 4.665015 18 C 6.686484 4.391026 4.274988 3.672851 4.350967 19 C 10.358507 8.947703 8.922364 8.919751 9.277933 20 C 7.391770 5.362239 5.284864 4.937152 5.489367 21 C 8.368553 6.395457 6.521919 6.142963 6.775336 22 C 9.240981 7.469336 7.586044 7.340181 7.892896 23 C 9.242382 7.658025 7.620102 7.538592 7.942908 24 C 8.367782 6.821686 6.596162 6.599911 6.886169 25 C 7.400097 5.630735 5.345069 5.240327 5.575306 26 C 3.313164 2.515603 1.525463 2.537328 2.997994 27 C 3.738901 3.583959 2.536365 3.621035 3.662652 28 C 4.396472 4.719065 3.806066 4.763653 4.651898 29 C 4.696319 5.076560 4.348408 5.118540 5.091851 30 C 4.359017 4.386289 3.844260 4.417084 4.634196 31 C 3.668922 3.103775 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221946 6.637959 7.639066 33 H 1.080374 2.860615 3.598078 4.874934 5.922494 34 H 4.401998 2.664054 1.930563 2.481864 3.077042 35 H 4.909907 2.738130 2.163833 1.091722 2.153310 36 H 8.162121 5.770330 5.884798 4.952559 5.661532 37 H 8.609050 6.547674 6.810588 6.305275 7.047593 38 H 10.072803 8.327286 8.545051 8.269003 8.869976 39 H 8.617801 7.278222 6.938118 7.076293 7.229259 40 H 6.859963 5.149715 4.633939 4.619291 4.804849 41 H 4.034825 3.830483 2.733433 3.865114 3.816595 42 H 5.526351 6.123513 5.431216 6.168414 6.054658 43 H 4.999487 5.062630 4.689744 5.088637 5.344959 44 H 2.720255 1.089659 2.184909 2.813072 4.225131 45 H 3.297629 1.089279 2.176735 2.737725 4.183441 46 H 6.079792 4.222639 2.784074 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171219 1.091845 48 H 5.884010 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254447 5.761903 10.288422 6.767349 27 C 4.877297 7.243258 6.561709 10.530330 7.377810 28 C 6.126835 8.530622 7.910374 11.865959 8.755128 29 C 6.576015 8.989335 8.553930 12.910051 9.549222 30 C 5.870150 8.219093 7.962902 12.722842 9.093086 31 C 4.531459 6.861650 6.611898 11.479225 7.764551 32 H 6.785718 7.984623 7.082775 8.880403 7.163824 33 H 5.739850 7.647303 7.230534 11.274142 8.085518 34 H 2.440575 4.189888 3.175286 7.094584 3.780697 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899744 7.145536 6.290539 9.775025 6.920299 42 H 7.639171 10.054604 9.629456 13.928010 10.619020 43 H 6.510930 8.775451 8.659522 13.611425 9.864672 44 H 3.387557 5.160650 5.010421 9.858818 6.122911 45 H 2.569594 3.956141 3.547221 8.105853 4.479184 46 H 2.769332 4.791462 4.198190 8.597383 5.102179 47 H 2.685131 4.464748 4.392196 9.447979 5.588147 48 H 3.436934 5.698753 5.407204 10.257768 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025835 7.925226 6.718583 27 C 8.702354 9.609271 9.365980 8.151929 7.069591 28 C 10.082456 10.990684 10.724889 9.489886 8.430604 29 C 10.839063 11.846244 11.706687 10.527062 9.387251 30 C 10.316604 11.422691 11.445184 10.360500 9.133007 31 C 8.963088 10.091950 10.173923 9.140497 7.882359 32 H 7.932023 8.370551 8.093647 7.335661 6.839917 33 H 9.088249 10.046396 10.107002 9.216754 8.168256 34 H 5.105096 5.995791 5.839287 4.726789 3.539103 35 H 6.797046 8.065452 8.393846 7.543034 6.170830 36 H 2.929238 4.246299 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263756 9.056427 8.681526 7.414567 6.433126 42 H 11.915776 12.912218 12.744277 11.544224 10.425866 43 H 11.040889 12.199059 12.305122 11.267114 10.007131 44 H 7.076806 8.229015 8.539963 7.771966 6.543475 45 H 5.409921 6.503097 6.797963 6.086253 4.904934 46 H 6.455295 7.445001 7.325330 6.172298 4.940636 47 H 6.782594 7.941480 8.097271 7.135700 5.821645 48 H 7.837342 8.942421 8.944948 7.838020 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626316 5.613477 6.430396 7.190256 7.201236 33 H 3.165523 3.688704 4.093359 4.082893 3.605996 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046241 4.094207 36 H 7.308993 8.318913 9.601050 10.029752 9.215690 37 H 8.331535 9.142540 10.508410 11.151100 10.504483 38 H 10.046119 10.630313 12.013476 12.839004 12.368967 39 H 8.149190 8.191939 9.477361 10.607108 10.581927 40 H 5.904990 6.139355 7.478312 8.484648 8.322843 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319640 3.649065 4.727846 5.433579 5.217389 47 H 4.007875 4.724282 5.633887 5.957076 5.405069 48 H 2.671968 3.194760 3.927380 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466835 0.000000 33 H 3.108910 4.161388 0.000000 34 H 4.434594 5.023624 4.981164 0.000000 35 H 2.827906 7.126653 4.780192 3.483849 0.000000 36 H 7.860916 8.795533 8.574467 5.230535 5.211482 37 H 9.129059 8.393135 9.261687 5.632880 6.806448 38 H 11.022801 9.123242 10.880932 7.017996 8.931544 39 H 9.437732 7.382191 9.493423 5.012829 8.081814 40 H 7.130765 6.479341 7.590649 2.756813 5.632944 41 H 3.363415 5.279287 4.251881 3.182749 4.521278 42 H 3.383811 7.968621 4.847241 6.933354 6.052417 43 H 2.132497 7.987022 4.103276 6.554115 4.562708 44 H 2.800020 5.158783 2.677962 3.644745 2.561297 45 H 4.098950 4.602356 3.784046 2.559300 3.028779 46 H 4.242227 7.415054 6.258985 2.653791 3.060115 47 H 4.428844 8.596128 6.840308 3.881967 2.514162 48 H 3.069508 7.887977 5.750322 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815214 10.099830 7.351947 5.456928 42 H 11.091020 12.233356 13.910168 11.583262 9.503005 43 H 9.723187 11.144954 13.113463 11.541373 9.239346 44 H 6.056309 7.087364 9.032854 8.286843 6.107809 45 H 4.864607 5.513142 7.318929 6.656125 4.598746 46 H 5.799015 6.885484 8.468972 6.399566 4.061872 47 H 5.351713 6.963012 8.869598 7.555390 5.164408 48 H 6.691916 8.110868 9.929646 8.105671 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513881 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490847 6.387299 6.050753 4.763301 4.411550 47 H 4.893550 6.870188 5.983266 4.909136 4.829105 48 H 3.557947 5.131629 4.544970 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517910363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000011 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3245 380. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000438 0.000000792 0.000000293 2 9 0.000000423 0.000001099 0.000000654 3 9 -0.000000351 0.000000392 -0.000000073 4 8 -0.000000061 -0.000000011 -0.000000205 5 7 0.000000814 -0.000000074 0.000000206 6 7 0.000000780 -0.000000828 0.000000210 7 7 0.000000745 -0.000000344 0.000000468 8 7 -0.000000308 -0.000000050 0.000000258 9 7 -0.000000318 -0.000002167 -0.000000990 10 6 0.000000925 -0.000000824 0.000000164 11 6 0.000001031 -0.000000023 0.000000706 12 6 0.000000499 0.000000166 0.000000382 13 6 0.000000035 0.000000233 0.000000213 14 6 -0.000000192 0.000000789 0.000000003 15 6 -0.000000634 0.000000782 -0.000000083 16 6 0.000000230 0.000000235 0.000000328 17 6 0.000000129 0.000000188 -0.000000031 18 6 0.000000038 0.000000008 -0.000000470 19 6 -0.000000754 -0.000001615 -0.000001232 20 6 -0.000000319 -0.000000458 -0.000000426 21 6 -0.000000129 -0.000000712 -0.000000423 22 6 -0.000000161 -0.000001103 -0.000000491 23 6 -0.000000135 -0.000001436 -0.000000678 24 6 -0.000000470 -0.000001177 -0.000000719 25 6 -0.000000502 -0.000000673 -0.000000555 26 6 0.000000002 0.000000594 0.000000269 27 6 -0.000000059 0.000000357 -0.000000039 28 6 -0.000000214 0.000000605 0.000000118 29 6 -0.000000041 0.000000944 0.000000377 30 6 0.000000187 0.000001143 0.000000498 31 6 0.000000011 0.000001041 0.000000477 32 1 0.000001043 -0.000001169 0.000000187 33 1 0.000000921 0.000000193 0.000000770 34 1 -0.000000234 -0.000000199 -0.000000086 35 1 -0.000000043 0.000000972 0.000000360 36 1 -0.000000095 0.000000282 0.000000083 37 1 0.000000077 -0.000000539 -0.000000142 38 1 -0.000000077 -0.000001235 -0.000000507 39 1 -0.000000651 -0.000001320 -0.000000949 40 1 -0.000000521 -0.000000620 -0.000000514 41 1 -0.000000304 0.000000066 -0.000000158 42 1 -0.000000058 0.000001107 0.000000401 43 1 0.000000295 0.000001429 0.000000750 44 1 0.000000602 0.000000456 0.000000537 45 1 0.000000460 0.000000065 0.000000384 46 1 -0.000000749 0.000000551 -0.000000245 47 1 -0.000000772 0.000001052 -0.000000066 48 1 -0.000000655 0.000001037 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002167 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 0.000000499 RMS 0.000000097 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.36D-11 DEPred=-2.28D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.00371032D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31787 0.68213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 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-0.00000 -0.00000 0.00000 0.00000 -3.13390 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.281444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926418 6.673670 2 9 0 -1.989180 10.819264 2.821698 3 9 0 2.367807 9.375955 -0.054690 4 8 0 1.084458 8.418367 4.470078 5 7 0 1.125837 11.197551 5.089221 6 7 0 2.143377 10.918520 5.935394 7 7 0 2.702010 12.623226 4.566709 8 7 0 -0.492368 7.381517 6.489990 9 7 0 3.769345 4.254703 11.990063 10 6 0 3.060323 11.796706 5.583409 11 6 0 1.480087 12.213182 4.284135 12 6 0 -0.101803 10.427947 5.115955 13 6 0 -0.055071 9.191350 4.179760 14 6 0 -1.351209 8.339296 4.373916 15 6 0 -1.369022 7.117978 3.443993 16 6 0 -1.478380 7.879587 5.803377 17 6 0 -2.193870 7.228638 8.034170 18 6 0 -0.874554 7.012707 7.765494 19 6 0 2.985406 4.722494 11.278587 20 6 0 0.121002 6.429781 8.682260 21 6 0 -0.114488 6.371300 10.060174 22 6 0 0.818202 5.809992 10.914142 23 6 0 2.013888 5.301824 10.397228 24 6 0 2.264417 5.361860 9.023750 25 6 0 1.322473 5.922344 8.177966 26 6 0 0.069887 9.649341 2.730047 27 6 0 1.179052 9.294855 1.966307 28 6 0 1.283539 9.734259 0.658466 29 6 0 0.320779 10.524762 0.057939 30 6 0 -0.791018 10.885650 0.808400 31 6 0 -0.892830 10.445734 2.114725 32 1 0 4.018921 11.848093 6.080543 33 1 0 0.824934 12.618511 3.526711 34 1 0 0.912620 7.973312 5.323012 35 1 0 -2.207691 8.974842 4.140724 36 1 0 -2.744139 7.002837 8.934777 37 1 0 -1.027585 6.782048 10.475290 38 1 0 0.628855 5.770764 11.980389 39 1 0 3.191694 4.967683 8.624586 40 1 0 1.511238 5.963521 7.112519 41 1 0 1.954038 8.677382 2.399037 42 1 0 0.441161 10.847261 -0.969010 43 1 0 -1.579462 11.502624 0.394533 44 1 0 -0.929753 11.081030 4.841475 45 1 0 -0.239935 10.104680 6.146948 46 1 0 -0.486927 6.499185 3.616893 47 1 0 -2.260034 6.514186 3.627457 48 1 0 -1.377309 7.427940 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647805 4.234231 4.799738 0.000000 5 N 5.482059 3.871446 5.596473 2.847616 0.000000 6 N 5.977215 5.175227 6.189586 3.085325 1.352499 7 N 7.665688 5.320396 5.658073 4.506291 2.188582 8 N 2.551362 5.245467 7.415607 2.764324 4.375256 9 N 9.342020 12.661476 13.163116 9.005271 10.139669 10 C 7.254665 5.837801 6.174769 4.068996 2.084573 11 C 6.630349 4.014666 5.259592 3.819911 1.343563 12 C 4.117903 2.996486 5.825910 2.421320 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849291 15 C 3.697766 3.804124 5.594920 2.960308 5.057075 16 C 1.734566 4.218177 7.165837 2.938726 4.277949 17 C 1.718386 6.332800 9.531502 4.986547 5.953609 18 C 2.540037 6.338247 8.789375 4.083305 5.355084 19 C 8.187407 11.551454 12.267001 7.976772 9.148367 20 C 3.984808 7.620145 9.490119 4.756595 6.054028 21 C 4.699679 8.700252 10.839751 6.072654 7.038571 22 C 6.072286 9.922794 11.637553 6.957045 7.940412 23 C 6.758193 10.190944 11.223475 6.760754 7.982679 24 C 6.291555 9.292029 9.926818 5.609855 7.129669 25 C 4.977351 7.977248 8.988703 4.476072 6.116112 26 C 5.273591 2.369995 3.620765 2.360585 3.012920 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590284 4.070320 1.346332 4.037275 4.668798 29 C 7.835929 3.614001 2.350057 4.948441 5.139510 30 C 6.923995 2.343793 3.605867 4.797163 4.700749 31 C 5.610634 1.356952 4.059869 3.683418 3.672583 32 H 8.042974 6.912007 6.817531 4.792462 3.126637 33 H 6.810436 3.413733 5.071594 4.312599 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239728 35 H 2.847546 2.278040 6.220737 3.355054 4.117340 36 H 2.453638 7.246021 10.610099 6.049415 6.881907 37 H 4.423387 8.706391 11.363869 6.572735 7.289969 38 H 6.768909 10.780681 12.683236 7.976350 8.785511 39 H 7.115220 9.734267 9.769416 5.797206 7.455054 40 H 4.919306 7.364937 7.984190 3.631928 5.624707 41 H 6.569800 4.507247 2.584567 2.261077 3.778129 42 H 8.867532 4.502978 2.590885 5.991413 6.106852 43 H 7.360228 2.554600 4.506157 5.763608 5.426952 44 H 4.183799 2.295736 6.144397 3.359279 2.073743 45 H 3.538322 3.824627 6.766954 2.722051 2.044135 46 H 4.193655 4.642433 5.468623 2.623058 5.181061 47 H 3.433571 4.388200 6.569995 3.939739 5.961106 48 H 4.592873 3.472059 4.882120 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445798 6.432619 0.000000 9 N 9.149276 11.237329 7.628234 0.000000 10 C 1.317533 1.358382 5.739111 9.921176 0.000000 11 C 2.200627 1.319500 5.665807 11.311915 2.087752 12 C 2.439872 3.603095 3.364707 10.017390 3.477220 13 C 3.301294 4.419163 2.967135 9.999874 4.296951 14 C 4.615489 5.900662 2.476433 10.045381 5.733949 15 C 5.743531 6.938411 3.180578 10.374800 6.788718 16 C 4.729658 6.442602 1.300667 8.885578 5.999336 17 C 6.068921 8.068117 2.302819 7.749407 7.381058 18 C 5.264271 7.382545 1.381664 6.857068 6.567450 19 C 8.224930 10.370690 6.488141 1.157405 9.082134 20 C 5.637735 7.871349 2.467401 5.383580 6.859036 21 C 6.541329 8.786205 3.729550 4.825828 7.717246 22 C 7.255418 9.500463 4.874464 3.505107 8.323735 23 C 7.174399 9.384636 5.086545 2.591374 8.151771 24 C 6.358386 8.531363 4.254270 3.505655 7.340072 25 C 5.537580 7.736028 2.876125 4.827037 6.652818 26 C 4.022987 4.375545 4.426774 11.337372 4.657849 27 C 4.395436 4.489938 5.188277 11.514705 4.783499 28 C 5.476108 5.062861 6.534211 12.830038 5.627229 29 C 6.166148 5.513876 7.205032 13.913369 6.297123 30 C 5.907437 5.417130 6.681961 13.776645 6.201899 31 C 4.903018 4.865858 5.356560 12.553367 5.429945 32 H 2.098294 2.150995 6.361578 9.625190 1.081061 33 H 3.229553 2.145934 6.159742 12.257699 3.146797 34 H 3.250235 5.039407 1.919909 8.150981 4.393038 35 H 5.092202 6.131667 3.316636 10.936947 6.147864 36 H 6.943824 8.962664 3.345273 7.701460 8.240427 37 H 6.912023 9.107172 4.065518 5.629614 8.110999 38 H 8.083015 10.306156 5.830621 3.487293 9.118408 39 H 6.613863 8.678335 4.894425 3.488332 7.476736 40 H 5.131982 7.228468 2.532329 5.639996 6.226065 41 H 4.190987 4.563765 4.939643 10.716492 4.592850 42 H 7.111498 6.237762 8.277653 14.915636 7.120087 43 H 6.700884 6.082253 7.437735 14.683270 6.966959 44 H 3.266068 3.955196 4.073734 10.944522 4.121088 45 H 2.527304 4.182735 2.756269 9.189045 3.751298 46 H 5.641318 6.969602 3.005532 9.657304 6.671873 47 H 6.641894 7.926188 3.474335 10.554234 7.748352 48 H 6.090511 6.952427 4.187092 11.338872 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976853 2.526393 1.506939 2.481673 17 C 7.239227 4.809190 4.825265 3.916772 4.665013 18 C 6.686489 4.391022 4.274988 3.672852 4.350971 19 C 10.358512 8.947688 8.922362 8.919753 9.277945 20 C 7.391776 5.362230 5.284863 4.937153 5.489374 21 C 8.368565 6.395456 6.521923 6.142965 6.775340 22 C 9.240992 7.469331 7.586046 7.340183 7.892903 23 C 9.242387 7.658011 7.620099 7.538594 7.942920 24 C 8.367780 6.821665 6.596155 6.599912 6.886184 25 C 7.400096 5.630715 5.345062 5.240328 5.575320 26 C 3.313176 2.515603 1.525463 2.537328 2.997995 27 C 3.738928 3.583960 2.536365 3.621035 3.662654 28 C 4.396495 4.719066 3.806066 4.763653 4.651899 29 C 4.696328 5.076561 4.348409 5.118541 5.091852 30 C 4.359013 4.386289 3.844260 4.417084 4.634198 31 C 3.668916 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464036 5.221941 6.637961 7.639065 33 H 1.080374 2.860613 3.598099 4.874940 5.922512 34 H 4.402021 2.664051 1.930562 2.481865 3.077044 35 H 4.909900 2.738129 2.163833 1.091723 2.153310 36 H 8.162123 5.770332 5.884800 4.952558 5.661529 37 H 8.609068 6.547682 6.810596 6.305278 7.047593 38 H 10.072818 8.327285 8.545056 8.269005 8.869981 39 H 8.617794 7.278194 6.938107 7.076294 7.229277 40 H 6.859955 5.149686 4.633927 4.619292 4.804867 41 H 4.034862 3.830484 2.733434 3.865114 3.816596 42 H 5.526359 6.123514 5.431217 6.168414 6.054659 43 H 4.999474 5.062630 4.689744 5.088637 5.344961 44 H 2.720244 1.089659 2.184908 2.813065 4.225126 45 H 3.297625 1.089279 2.176735 2.737728 4.183442 46 H 6.079813 4.222639 2.784075 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884022 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761904 10.288422 6.767349 27 C 4.877298 7.243260 6.561712 10.530336 7.377814 28 C 6.126836 8.530623 7.910377 11.865965 8.755132 29 C 6.576015 8.989336 8.553932 12.910055 9.549224 30 C 5.870151 8.219092 7.962902 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479223 7.764550 32 H 6.785733 7.984660 7.082804 8.880427 7.163854 33 H 5.739849 7.647294 7.230531 11.274144 8.085517 34 H 2.440577 4.189892 3.175290 7.094585 3.780700 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742030 2.723898 4.581610 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775033 6.920305 42 H 7.639172 10.054604 9.629458 13.928015 10.619022 43 H 6.510929 8.775449 8.659521 13.611423 9.864671 44 H 3.387547 5.160641 5.010407 9.858797 6.122894 45 H 2.569596 3.956145 3.547214 8.105830 4.479170 46 H 2.769332 4.791460 4.198195 8.597400 5.102189 47 H 2.685131 4.464744 4.392200 9.447995 5.588156 48 H 3.436934 5.698752 5.407207 10.257781 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070832 9.025836 7.925223 6.718579 27 C 8.702362 9.609279 9.365985 8.151930 7.069591 28 C 10.082464 10.990692 10.724895 9.489888 8.430605 29 C 10.839068 11.846250 11.706690 10.527063 9.387251 30 C 10.316606 11.422693 11.445183 10.360498 9.133004 31 C 8.963090 10.091951 10.173921 9.140493 7.882355 32 H 7.932074 8.370600 8.093674 7.335664 6.839921 33 H 9.088251 10.046398 10.107004 9.216753 8.168255 34 H 5.105104 5.995799 5.839289 4.726785 3.539097 35 H 6.797045 8.065451 8.393845 7.543033 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263766 9.056438 8.681534 7.414570 6.433128 42 H 11.915782 12.912224 12.744281 11.544225 10.425866 43 H 11.040890 12.199059 12.305120 11.267111 10.007127 44 H 7.076795 8.229002 8.539943 7.771940 6.543450 45 H 5.409917 6.503087 6.797942 6.086223 4.904905 46 H 6.455302 7.445011 7.325345 6.172318 4.940654 47 H 6.782597 7.941487 8.097285 7.135720 5.821664 48 H 7.837346 8.942428 8.944959 7.838035 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626296 5.613449 6.430360 7.190217 7.201201 33 H 3.165556 3.688760 4.093417 4.082933 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308995 8.318915 9.601051 10.029752 9.215689 37 H 8.331543 9.142551 10.508420 11.151108 10.504488 38 H 10.046125 10.630323 12.013486 12.839012 12.368970 39 H 8.149183 8.191936 9.477361 10.607107 10.581923 40 H 5.904982 6.139350 7.478309 8.484645 8.322838 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987991 4.920368 4.975488 4.040187 45 H 3.461002 4.488552 5.708031 6.129184 5.423440 46 H 3.319642 3.649068 4.727848 5.433582 5.217392 47 H 4.007876 4.724283 5.633888 5.957077 5.405070 48 H 2.671970 3.194761 3.927380 4.236567 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466809 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023633 4.981192 0.000000 35 H 2.827906 7.126652 4.780183 3.483850 0.000000 36 H 7.860915 8.795575 8.574454 5.230540 5.211481 37 H 9.129063 8.393202 9.261689 5.632892 6.806448 38 H 11.022803 9.123303 10.880936 7.018006 8.931543 39 H 9.437725 7.382175 9.493422 5.012820 8.081813 40 H 7.130758 6.479323 7.590647 2.756797 5.632943 41 H 3.363415 5.279265 4.251944 3.182750 4.521277 42 H 3.383811 7.968578 4.847279 6.933354 6.052416 43 H 2.132497 7.986986 4.103275 6.554115 4.562707 44 H 2.800023 5.158784 2.677944 3.644740 2.561289 45 H 4.098952 4.602364 3.784037 2.559294 3.028784 46 H 4.242230 7.415056 6.259015 2.653794 3.060115 47 H 4.428845 8.596131 6.840319 3.881970 2.514162 48 H 3.069511 7.887968 5.750345 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744369 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815228 10.099844 7.351947 5.456924 42 H 11.091020 12.233363 13.910175 11.583261 9.503003 43 H 9.723185 11.144957 13.113464 11.541367 9.239341 44 H 6.056300 7.087361 9.032844 8.286813 6.107779 45 H 4.864613 5.513150 7.318924 6.656088 4.598709 46 H 5.799013 6.885487 8.468980 6.399588 4.061895 47 H 5.351709 6.963009 8.869602 7.555416 5.164434 48 H 6.691914 8.110869 9.929651 8.105688 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974595 4.513885 0.000000 45 H 4.571382 7.186945 6.069502 1.770132 0.000000 46 H 3.490849 6.387301 6.050755 4.763297 4.411550 47 H 4.893551 6.870189 5.983267 4.909129 4.829107 48 H 3.557946 5.131630 4.544973 4.417825 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514458230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1381 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1365 732. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000073 0.000000700 0.000000245 2 9 0.000000314 0.000001122 0.000000671 3 9 -0.000000367 0.000000413 -0.000000071 4 8 -0.000000182 -0.000000011 -0.000000069 5 7 0.000000603 -0.000000419 0.000000474 6 7 0.000000632 -0.000000381 0.000000197 7 7 0.000001319 -0.000000544 0.000000470 8 7 -0.000000179 0.000000053 -0.000000221 9 7 -0.000000446 -0.000002135 -0.000001105 10 6 0.000000895 -0.000000746 0.000000280 11 6 0.000000887 -0.000000110 0.000000575 12 6 0.000000496 0.000000200 0.000000384 13 6 0.000000098 0.000000387 0.000000123 14 6 -0.000000192 0.000000630 0.000000193 15 6 -0.000000590 0.000000821 -0.000000062 16 6 -0.000000263 0.000000487 0.000000034 17 6 -0.000000123 0.000000255 0.000000043 18 6 -0.000000235 -0.000000073 -0.000000050 19 6 -0.000000511 -0.000001701 -0.000001049 20 6 -0.000000203 -0.000000511 -0.000000351 21 6 -0.000000077 -0.000000702 -0.000000245 22 6 -0.000000067 -0.000001126 -0.000000554 23 6 -0.000000371 -0.000001342 -0.000000705 24 6 -0.000000498 -0.000001192 -0.000000693 25 6 -0.000000376 -0.000000781 -0.000000592 26 6 0.000000008 0.000000555 0.000000219 27 6 -0.000000247 0.000000417 0.000000100 28 6 -0.000000161 0.000000576 0.000000098 29 6 -0.000000048 0.000000957 0.000000361 30 6 0.000000122 0.000001137 0.000000546 31 6 0.000000297 0.000000860 0.000000485 32 1 0.000000960 -0.000001124 0.000000172 33 1 0.000000881 0.000000209 0.000000578 34 1 -0.000000136 -0.000000133 -0.000000182 35 1 -0.000000010 0.000000914 0.000000366 36 1 -0.000000033 0.000000248 0.000000072 37 1 0.000000052 -0.000000479 -0.000000165 38 1 -0.000000054 -0.000001214 -0.000000548 39 1 -0.000000660 -0.000001360 -0.000000952 40 1 -0.000000547 -0.000000621 -0.000000595 41 1 -0.000000287 0.000000095 -0.000000153 42 1 -0.000000056 0.000001106 0.000000389 43 1 0.000000270 0.000001427 0.000000722 44 1 0.000000664 0.000000454 0.000000606 45 1 0.000000538 0.000000060 0.000000299 46 1 -0.000000786 0.000000561 -0.000000275 47 1 -0.000000760 0.000001045 -0.000000074 48 1 -0.000000643 0.000001019 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000048 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.36D-11 DEPred=-5.28D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.70420903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67562 0.32438 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 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 0.00000 -0.00000 0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 0.00000 -0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.022515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926423 6.673672 2 9 0 -1.989184 10.819260 2.821695 3 9 0 2.367809 9.375958 -0.054688 4 8 0 1.084458 8.418371 4.470079 5 7 0 1.125834 11.197551 5.089223 6 7 0 2.143366 10.918524 5.935407 7 7 0 2.702015 12.623219 4.566715 8 7 0 -0.492368 7.381515 6.489989 9 7 0 3.769347 4.254701 11.990058 10 6 0 3.060317 11.796705 5.583423 11 6 0 1.480093 12.213176 4.284134 12 6 0 -0.101808 10.427950 5.115953 13 6 0 -0.055073 9.191352 4.179759 14 6 0 -1.351210 8.339295 4.373915 15 6 0 -1.369020 7.117977 3.443993 16 6 0 -1.478381 7.879588 5.803376 17 6 0 -2.193868 7.228643 8.034172 18 6 0 -0.874553 7.012708 7.765493 19 6 0 2.985408 4.722492 11.278583 20 6 0 0.121003 6.429782 8.682258 21 6 0 -0.114483 6.371307 10.060173 22 6 0 0.818208 5.809999 10.914141 23 6 0 2.013889 5.301824 10.397225 24 6 0 2.264415 5.361852 9.023746 25 6 0 1.322471 5.922337 8.177963 26 6 0 0.069886 9.649342 2.730046 27 6 0 1.179053 9.294858 1.966308 28 6 0 1.283540 9.734261 0.658467 29 6 0 0.320779 10.524761 0.057938 30 6 0 -0.791020 10.885648 0.808398 31 6 0 -0.892832 10.445732 2.114723 32 1 0 4.018911 11.848094 6.080565 33 1 0 0.824947 12.618501 3.526701 34 1 0 0.912619 7.973314 5.323013 35 1 0 -2.207693 8.974839 4.140722 36 1 0 -2.744136 7.002843 8.934780 37 1 0 -1.027576 6.782062 10.475291 38 1 0 0.628864 5.770777 11.980389 39 1 0 3.191688 4.967669 8.624580 40 1 0 1.511232 5.963510 7.112514 41 1 0 1.954039 8.677386 2.399039 42 1 0 0.441161 10.847260 -0.969011 43 1 0 -1.579464 11.502620 0.394529 44 1 0 -0.929757 11.081033 4.841470 45 1 0 -0.239944 10.104683 6.146946 46 1 0 -0.486924 6.499185 3.616895 47 1 0 -2.260031 6.514183 3.627456 48 1 0 -1.377306 7.427938 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482053 3.871450 5.596474 2.847612 0.000000 6 N 5.977203 5.175232 6.189598 3.085326 1.352499 7 N 7.665682 5.320405 5.658070 4.506282 2.188582 8 N 2.551362 5.245467 7.415606 2.764323 4.375254 9 N 9.342020 12.661478 13.163111 9.005269 10.139668 10 C 7.254655 5.837808 6.174778 4.068992 2.084573 11 C 6.630346 4.014674 5.259583 3.819902 1.343563 12 C 4.117899 2.996486 5.825909 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849291 15 C 3.697769 3.804124 5.594921 2.960309 5.057075 16 C 1.734566 4.218177 7.165837 2.938726 4.277947 17 C 1.718386 6.332799 9.531501 4.986545 5.953602 18 C 2.540037 6.338247 8.789374 4.083303 5.355080 19 C 8.187407 11.551455 12.266997 7.976770 9.148365 20 C 3.984808 7.620146 9.490117 4.756594 6.054025 21 C 4.699680 8.700251 10.839747 6.072650 7.038562 22 C 6.072287 9.922794 11.637549 6.957042 7.940404 23 C 6.758193 10.190945 11.223472 6.760752 7.982677 24 C 6.291555 9.292031 9.926817 5.609856 7.129672 25 C 4.977351 7.977250 8.988703 4.476074 6.116115 26 C 5.273590 2.369995 3.620765 2.360584 3.012921 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668800 29 C 7.835929 3.614001 2.350057 4.948441 5.139513 30 C 6.923994 2.343793 3.605867 4.797163 4.700753 31 C 5.610633 1.356952 4.059869 3.683418 3.672587 32 H 8.042961 6.912014 6.817545 4.792460 3.126637 33 H 6.810438 3.413742 5.071573 4.312586 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239726 35 H 2.847546 2.278040 6.220737 3.355054 4.117342 36 H 2.453638 7.246019 10.610098 6.049413 6.881900 37 H 4.423387 8.706388 11.363864 6.572729 7.289955 38 H 6.768909 10.780679 12.683230 7.976344 8.785501 39 H 7.115220 9.734271 9.769416 5.797210 7.455061 40 H 4.919306 7.364941 7.984192 3.631934 5.624716 41 H 6.569800 4.507247 2.584567 2.261077 3.778128 42 H 8.867532 4.502978 2.590885 5.991413 6.106855 43 H 7.360228 2.554600 4.506157 5.763608 5.426956 44 H 4.183799 2.295736 6.144394 3.359279 2.073743 45 H 3.538315 3.824625 6.766955 2.722052 2.044135 46 H 4.193659 4.642432 5.468623 2.623059 5.181060 47 H 3.433577 4.388200 6.569996 3.939739 5.961105 48 H 4.592877 3.472059 4.882121 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432614 0.000000 9 N 9.149271 11.237319 7.628234 0.000000 10 C 1.317533 1.358382 5.739106 9.921166 0.000000 11 C 2.200627 1.319500 5.665805 11.311909 2.087752 12 C 2.439872 3.603095 3.364710 10.017394 3.477220 13 C 3.301296 4.419161 2.967136 9.999874 4.296952 14 C 4.615489 5.900661 2.476433 10.045380 5.733948 15 C 5.743532 6.938409 3.180576 10.374796 6.788718 16 C 4.729653 6.442599 1.300667 8.885578 5.999331 17 C 6.068908 8.068109 2.302819 7.749407 7.381045 18 C 5.264262 7.382537 1.381664 6.857067 6.567440 19 C 8.224925 10.370679 6.488141 1.157405 9.082123 20 C 5.637726 7.871340 2.467401 5.383580 6.859025 21 C 6.541312 8.786191 3.729549 4.825828 7.717227 22 C 7.255403 9.500448 4.874464 3.505107 8.323717 23 C 7.174393 9.384626 5.086545 2.591374 8.151760 24 C 6.358388 8.531358 4.254271 3.505655 7.340070 25 C 5.537582 7.736025 2.876126 4.827037 6.652815 26 C 4.022994 4.375546 4.426774 11.337371 4.657855 27 C 4.395445 4.489935 5.188276 11.514703 4.783505 28 C 5.476119 5.062860 6.534211 12.830035 5.627238 29 C 6.166158 5.513880 7.205031 13.913367 6.297134 30 C 5.907446 5.417138 6.681961 13.776644 6.201910 31 C 4.903025 4.865864 5.356561 12.553367 5.429953 32 H 2.098294 2.150995 6.361571 9.625176 1.081061 33 H 3.229553 2.145934 6.159741 12.257694 3.146797 34 H 3.250235 5.039399 1.919908 8.150980 4.393033 35 H 5.092202 6.131670 3.316636 10.936947 6.147865 36 H 6.943808 8.962654 3.345273 7.701460 8.240411 37 H 6.912000 9.107154 4.065517 5.629614 8.110974 38 H 8.082996 10.306138 5.830620 3.487293 9.118385 39 H 6.613873 8.678335 4.894426 3.488332 7.476740 40 H 5.131992 7.228471 2.532329 5.639996 6.226071 41 H 4.190995 4.563758 4.939641 10.716489 4.592854 42 H 7.111509 6.237768 8.277652 14.915634 7.120099 43 H 6.700892 6.082264 7.437735 14.683270 6.966970 44 H 3.266066 3.955198 4.073739 10.944528 4.121089 45 H 2.527301 4.182735 2.756273 9.189052 3.751296 46 H 5.641319 6.969597 3.005529 9.657299 6.671872 47 H 6.641894 7.926186 3.474333 10.554230 7.748351 48 H 6.090514 6.952426 4.187090 11.338868 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391025 1.551714 0.000000 14 C 4.799092 2.544426 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976853 2.526393 1.506938 2.481673 17 C 7.239223 4.809187 4.825263 3.916772 4.665015 18 C 6.686486 4.391022 4.274988 3.672851 4.350970 19 C 10.358506 8.947691 8.922362 8.919752 9.277942 20 C 7.391771 5.362232 5.284862 4.937153 5.489372 21 C 8.368556 6.395453 6.521920 6.142964 6.775339 22 C 9.240983 7.469330 7.586044 7.340182 7.892901 23 C 9.242382 7.658014 7.620099 7.538594 7.942917 24 C 8.367779 6.821672 6.596158 6.599912 6.886179 25 C 7.400095 5.630722 5.345065 5.240328 5.575316 26 C 3.313174 2.515603 1.525463 2.537329 2.997995 27 C 3.738920 3.583959 2.536365 3.621035 3.662654 28 C 4.396489 4.719065 3.806066 4.763653 4.651900 29 C 4.696327 5.076560 4.348408 5.118541 5.091853 30 C 4.359016 4.386289 3.844260 4.417084 4.634198 31 C 3.668920 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221943 6.637960 7.639065 33 H 1.080374 2.860614 3.598093 4.874939 5.922508 34 H 4.402014 2.664052 1.930563 2.481864 3.077043 35 H 4.909904 2.738130 2.163833 1.091723 2.153310 36 H 8.162119 5.770328 5.884798 4.952559 5.661532 37 H 8.609056 6.547675 6.810592 6.305276 7.047594 38 H 10.072807 8.327282 8.545052 8.269004 8.869980 39 H 8.617796 7.278204 6.938111 7.076294 7.229271 40 H 6.859959 5.149697 4.633932 4.619292 4.804861 41 H 4.034851 3.830484 2.733433 3.865115 3.816596 42 H 5.526358 6.123514 5.431217 6.168414 6.054660 43 H 4.999480 5.062630 4.689744 5.088637 5.344961 44 H 2.720248 1.089659 2.184909 2.813068 4.225128 45 H 3.297626 1.089279 2.176735 2.737726 4.183442 46 H 6.079807 4.222639 2.784075 2.169349 1.091280 47 H 6.848231 4.710745 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767349 27 C 4.877298 7.243259 6.561711 10.530333 7.377812 28 C 6.126836 8.530622 7.910375 11.865962 8.755131 29 C 6.576015 8.989335 8.553931 12.910053 9.549223 30 C 5.870151 8.219092 7.962902 12.722841 9.093085 31 C 4.531459 6.861649 6.611897 11.479223 7.764550 32 H 6.785727 7.984643 7.082791 8.880412 7.163840 33 H 5.739849 7.647294 7.230531 11.274140 8.085515 34 H 2.440577 4.189890 3.175289 7.094584 3.780698 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581610 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673274 3.401500 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775030 6.920303 42 H 7.639172 10.054604 9.629457 13.928012 10.619021 43 H 6.510930 8.775449 8.659521 13.611423 9.864671 44 H 3.387551 5.160643 5.010411 9.858802 6.122899 45 H 2.569595 3.956141 3.547215 8.105836 4.479173 46 H 2.769332 4.791462 4.198194 8.597395 5.102186 47 H 2.685132 4.464748 4.392200 9.447991 5.588154 48 H 3.436934 5.698753 5.407207 10.257777 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070829 9.025835 7.925224 6.718581 27 C 8.702358 9.609275 9.365983 8.151931 7.069591 28 C 10.082461 10.990688 10.724893 9.489888 8.430605 29 C 10.839065 11.846247 11.706688 10.527063 9.387252 30 C 10.316604 11.422691 11.445183 10.360499 9.133005 31 C 8.963088 10.091949 10.173921 9.140494 7.882357 32 H 7.932049 8.370576 8.093659 7.335660 6.839917 33 H 9.088246 10.046393 10.107000 9.216753 8.168255 34 H 5.105101 5.995795 5.839288 4.726787 3.539100 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263762 9.056433 8.681531 7.414569 6.433128 42 H 11.915779 12.912221 12.744279 11.544225 10.425867 43 H 11.040888 12.199057 12.305120 11.267112 10.007129 44 H 7.076797 8.229004 8.539949 7.771949 6.543459 45 H 5.409915 6.503088 6.797948 6.086234 4.904915 46 H 6.455301 7.445009 7.325341 6.172312 4.940648 47 H 6.782598 7.941486 8.097282 7.135714 5.821658 48 H 7.837345 8.942427 8.944956 7.838030 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626303 5.613459 6.430373 7.190231 7.201214 33 H 3.165547 3.688743 4.093400 4.082922 3.606009 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762665 4.037391 4.989141 5.046241 4.094207 36 H 7.308993 8.318914 9.601051 10.029752 9.215688 37 H 8.331538 9.142546 10.508415 11.151103 10.504485 38 H 10.046122 10.630318 12.013481 12.839007 12.368967 39 H 8.149186 8.191938 9.477362 10.607108 10.581925 40 H 5.904986 6.139353 7.478311 8.484647 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987988 4.920365 4.975485 4.040184 45 H 3.461002 4.488552 5.708031 6.129183 5.423438 46 H 3.319642 3.649068 4.727849 5.433582 5.217392 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671969 3.194761 3.927381 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466818 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434594 5.023629 4.981183 0.000000 35 H 2.827906 7.126652 4.780188 3.483850 0.000000 36 H 7.860915 8.795555 8.574455 5.230538 5.211481 37 H 9.129060 8.393171 9.261683 5.632887 6.806447 38 H 11.022800 9.123273 10.880929 7.018001 8.931543 39 H 9.437728 7.382178 9.493422 5.012824 8.081814 40 H 7.130761 6.479329 7.590649 2.756804 5.632944 41 H 3.363415 5.279272 4.251925 3.182750 4.521277 42 H 3.383811 7.968593 4.847269 6.933354 6.052417 43 H 2.132497 7.986999 4.103277 6.554115 4.562708 44 H 2.800021 5.158784 2.677949 3.644742 2.561292 45 H 4.098951 4.602361 3.784040 2.559297 3.028782 46 H 4.242230 7.415055 6.259007 2.653793 3.060115 47 H 4.428845 8.596130 6.840317 3.881969 2.514162 48 H 3.069511 7.887971 5.750339 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292300 4.950951 2.470217 0.000000 41 H 8.221487 8.815222 10.099838 7.351948 5.456927 42 H 11.091020 12.233359 13.910171 11.583262 9.503005 43 H 9.723185 11.144954 13.113462 11.541369 9.239343 44 H 6.056301 7.087359 9.032845 8.286823 6.107791 45 H 4.864608 5.513143 7.318923 6.656101 4.598723 46 H 5.799015 6.885487 8.468979 6.399581 4.061888 47 H 5.351713 6.963013 8.869603 7.555408 5.164426 48 H 6.691916 8.110869 9.929650 8.105683 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974592 4.513882 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490849 6.387301 6.050756 4.763298 4.411550 47 H 4.893551 6.870189 5.983267 4.909131 4.829107 48 H 3.557946 5.131631 4.544973 4.417826 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516520519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3137 760. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000008 0.000000676 0.000000260 2 9 0.000000350 0.000001124 0.000000661 3 9 -0.000000346 0.000000396 -0.000000090 4 8 -0.000000147 -0.000000063 -0.000000104 5 7 0.000000712 -0.000000120 0.000000441 6 7 0.000000767 -0.000000650 0.000000156 7 7 0.000001059 -0.000000444 0.000000538 8 7 -0.000000220 0.000000128 -0.000000178 9 7 -0.000000544 -0.000002066 -0.000001191 10 6 0.000000917 -0.000000812 0.000000266 11 6 0.000000828 -0.000000148 0.000000478 12 6 0.000000492 0.000000200 0.000000394 13 6 0.000000036 0.000000342 0.000000162 14 6 -0.000000157 0.000000668 0.000000172 15 6 -0.000000626 0.000000838 -0.000000060 16 6 -0.000000119 0.000000458 0.000000038 17 6 -0.000000096 0.000000249 0.000000052 18 6 -0.000000214 -0.000000112 -0.000000021 19 6 -0.000000213 -0.000001892 -0.000000775 20 6 -0.000000222 -0.000000512 -0.000000355 21 6 -0.000000107 -0.000000698 -0.000000333 22 6 -0.000000273 -0.000001066 -0.000000512 23 6 -0.000000418 -0.000001303 -0.000000800 24 6 -0.000000475 -0.000001134 -0.000000879 25 6 -0.000000429 -0.000000732 -0.000000572 26 6 0.000000020 0.000000562 0.000000218 27 6 -0.000000179 0.000000379 0.000000051 28 6 -0.000000218 0.000000586 0.000000131 29 6 -0.000000025 0.000000960 0.000000342 30 6 0.000000145 0.000001140 0.000000551 31 6 0.000000191 0.000000910 0.000000468 32 1 0.000000994 -0.000001142 0.000000178 33 1 0.000000919 0.000000225 0.000000671 34 1 -0.000000164 -0.000000127 -0.000000172 35 1 -0.000000008 0.000000942 0.000000362 36 1 -0.000000040 0.000000238 0.000000062 37 1 0.000000065 -0.000000529 -0.000000159 38 1 -0.000000056 -0.000001253 -0.000000506 39 1 -0.000000618 -0.000001347 -0.000000937 40 1 -0.000000518 -0.000000610 -0.000000577 41 1 -0.000000296 0.000000087 -0.000000155 42 1 -0.000000058 0.000001105 0.000000398 43 1 0.000000274 0.000001432 0.000000737 44 1 0.000000657 0.000000453 0.000000595 45 1 0.000000507 0.000000049 0.000000340 46 1 -0.000000761 0.000000552 -0.000000267 47 1 -0.000000755 0.000001048 -0.000000071 48 1 -0.000000640 0.000001012 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000618 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 0.000000041 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= 1.59D-11 DEPred=-9.02D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.66121762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.618079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978091 7.926400 6.673663 2 9 0 -1.989171 10.819275 2.821707 3 9 0 2.367798 9.375946 -0.054697 4 8 0 1.084457 8.418354 4.470071 5 7 0 1.125848 11.197544 5.089218 6 7 0 2.143402 10.918499 5.935369 7 7 0 2.702011 12.623231 4.566706 8 7 0 -0.492368 7.381520 6.489993 9 7 0 3.769346 4.254724 11.990076 10 6 0 3.060342 11.796692 5.583385 11 6 0 1.480084 12.213190 4.284145 12 6 0 -0.101792 10.427941 5.115957 13 6 0 -0.055069 9.191346 4.179759 14 6 0 -1.351211 8.339299 4.373917 15 6 0 -1.369035 7.117984 3.443990 16 6 0 -1.478381 7.879585 5.803376 17 6 0 -2.193876 7.228621 8.034164 18 6 0 -0.874557 7.012702 7.765493 19 6 0 2.985407 4.722510 11.278598 20 6 0 0.121000 6.429781 8.682262 21 6 0 -0.114504 6.371278 10.060172 22 6 0 0.818187 5.809976 10.914144 23 6 0 2.013887 5.301836 10.397236 24 6 0 2.264431 5.361893 9.023761 25 6 0 1.322486 5.922371 8.177975 26 6 0 0.069888 9.649340 2.730047 27 6 0 1.179049 9.294849 1.966303 28 6 0 1.283535 9.734255 0.658463 29 6 0 0.320777 10.524765 0.057940 30 6 0 -0.791015 10.885658 0.808406 31 6 0 -0.892825 10.445739 2.114730 32 1 0 4.018947 11.848071 6.080505 33 1 0 0.824918 12.618532 3.526739 34 1 0 0.912622 7.973304 5.323009 35 1 0 -2.207690 8.974851 4.140730 36 1 0 -2.744147 7.002811 8.934767 37 1 0 -1.027613 6.782004 10.475285 38 1 0 0.628829 5.770731 11.980388 39 1 0 3.191718 4.967737 8.624602 40 1 0 1.511262 5.963565 7.112530 41 1 0 1.954033 8.677371 2.399029 42 1 0 0.441158 10.847264 -0.969009 43 1 0 -1.579457 11.502637 0.394542 44 1 0 -0.929742 11.081025 4.841483 45 1 0 -0.239920 10.104671 6.146950 46 1 0 -0.486942 6.499186 3.616885 47 1 0 -2.260049 6.514196 3.627456 48 1 0 -1.377325 7.427949 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917749 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647809 4.234231 4.799737 0.000000 5 N 5.482077 3.871439 5.596474 2.847622 0.000000 6 N 5.977242 5.175220 6.189566 3.085319 1.352499 7 N 7.665706 5.320383 5.658085 4.506307 2.188582 8 N 2.551362 5.245464 7.415609 2.764323 4.375251 9 N 9.342021 12.661471 13.163124 9.005272 10.139658 10 C 7.254691 5.837790 6.174755 4.068999 2.084573 11 C 6.630361 4.014655 5.259614 3.819930 1.343563 12 C 4.117918 2.996486 5.825911 2.421321 1.449174 13 C 4.045207 2.869706 4.882108 1.407237 2.499302 14 C 2.847114 2.994433 5.875227 2.438846 3.849291 15 C 3.697754 3.804124 5.594920 2.960309 5.057077 16 C 1.734566 4.218179 7.165837 2.938726 4.277953 17 C 1.718386 6.332804 9.531503 4.986551 5.953623 18 C 2.540037 6.338248 8.789378 4.083308 5.355089 19 C 8.187407 11.551449 12.267009 7.976774 9.148358 20 C 3.984808 7.620143 9.490124 4.756598 6.054027 21 C 4.699679 8.700255 10.839762 6.072665 7.038587 22 C 6.072286 9.922796 11.637565 6.957055 7.940422 23 C 6.758193 10.190940 11.223482 6.760756 7.982672 24 C 6.291557 9.292019 9.926818 5.609848 7.129644 25 C 4.977353 7.977239 8.988701 4.476063 6.116088 26 C 5.273595 2.369995 3.620765 2.360584 3.012917 27 C 6.427574 3.618454 2.346091 2.654438 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668797 29 C 7.835931 3.614001 2.350057 4.948441 5.139506 30 C 6.923998 2.343793 3.605867 4.797163 4.700744 31 C 5.610639 1.356952 4.059869 3.683418 3.672578 32 H 8.043002 6.911995 6.817507 4.792462 3.126637 33 H 6.810442 3.413722 5.071640 4.312625 2.133333 34 H 4.118751 4.772469 5.744969 0.977292 3.239729 35 H 2.847546 2.278041 6.220738 3.355053 4.117337 36 H 2.453638 7.246026 10.610100 6.049420 6.881925 37 H 4.423385 8.706400 11.363885 6.572752 7.290000 38 H 6.768908 10.780685 12.683252 7.976363 8.785531 39 H 7.115222 9.734254 9.769411 5.797192 7.455015 40 H 4.919310 7.364924 7.984181 3.631906 5.624666 41 H 6.569802 4.507247 2.584566 2.261076 3.778131 42 H 8.867533 4.502978 2.590885 5.991413 6.106849 43 H 7.360232 2.554600 4.506157 5.763608 5.426946 44 H 4.183811 2.295734 6.144400 3.359280 2.073741 45 H 3.538343 3.824628 6.766954 2.722052 2.044136 46 H 4.193644 4.642432 5.468621 2.623057 5.181064 47 H 3.433551 4.388201 6.569996 3.939738 5.961107 48 H 4.592862 3.472059 4.882122 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432621 0.000000 9 N 9.149266 11.237327 7.628236 0.000000 10 C 1.317533 1.358382 5.739113 9.921173 0.000000 11 C 2.200627 1.319500 5.665806 11.311909 2.087752 12 C 2.439873 3.603094 3.364699 10.017376 3.477220 13 C 3.301288 4.419168 2.967133 9.999872 4.296949 14 C 4.615488 5.900665 2.476435 10.045384 5.733949 15 C 5.743527 6.938418 3.180586 10.374816 6.788718 16 C 4.729665 6.442608 1.300666 8.885579 5.999343 17 C 6.068947 8.068134 2.302819 7.749408 7.381084 18 C 5.264284 7.382554 1.381665 6.857068 6.567464 19 C 8.224922 10.370689 6.488143 1.157405 9.082132 20 C 5.637740 7.871355 2.467402 5.383581 6.859045 21 C 6.541357 8.786230 3.729551 4.825828 7.717279 22 C 7.255439 9.500484 4.874466 3.505107 8.323762 23 C 7.174395 9.384637 5.086546 2.591374 8.151772 24 C 6.358356 8.531345 4.254270 3.505655 7.340048 25 C 5.537551 7.736011 2.876125 4.827038 6.652795 26 C 4.022973 4.375547 4.426774 11.337372 4.657839 27 C 4.395418 4.489947 5.188278 11.514709 4.783488 28 C 5.476089 5.062867 6.534213 12.830043 5.627215 29 C 6.166131 5.513874 7.205032 13.913372 6.297107 30 C 5.907423 5.417123 6.681961 13.776645 6.201883 31 C 4.903006 4.865851 5.356559 12.553365 5.429933 32 H 2.098294 2.150995 6.361581 9.625189 1.081061 33 H 3.229553 2.145934 6.159741 12.257692 3.146797 34 H 3.250227 5.039417 1.919910 8.150982 4.393039 35 H 5.092200 6.131663 3.316635 10.936946 6.147861 36 H 6.943856 8.962684 3.345274 7.701460 8.240458 37 H 6.912073 9.107212 4.065521 5.629614 8.111051 38 H 8.083050 10.306188 5.830623 3.487294 9.118449 39 H 6.613812 8.678301 4.894424 3.488332 7.476689 40 H 5.131927 7.228433 2.532327 5.639995 6.226018 41 H 4.190969 4.563782 4.939644 10.716499 4.592843 42 H 7.111480 6.237760 8.277654 14.915640 7.120070 43 H 6.700870 6.082241 7.437734 14.683268 6.966942 44 H 3.266071 3.955191 4.073722 10.944506 4.121088 45 H 2.527313 4.182735 2.756258 9.189027 3.751302 46 H 5.641313 6.969613 3.005544 9.657325 6.671875 47 H 6.641892 7.926193 3.474344 10.554252 7.748353 48 H 6.090505 6.952433 4.187099 11.338889 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391037 1.551714 0.000000 14 C 4.799095 2.544424 1.563223 0.000000 15 C 5.897835 3.918825 2.562556 1.535152 0.000000 16 C 5.462665 2.976853 2.526394 1.506939 2.481672 17 C 7.239237 4.809199 4.825269 3.916772 4.665008 18 C 6.686494 4.391021 4.274990 3.672853 4.350975 19 C 10.358507 8.947675 8.922360 8.919756 9.277960 20 C 7.391776 5.362224 5.284862 4.937155 5.489382 21 C 8.368580 6.395462 6.521930 6.142968 6.775344 22 C 9.241004 7.469333 7.586051 7.340186 7.892910 23 C 9.242383 7.658000 7.620098 7.538597 7.942933 24 C 8.367762 6.821641 6.596146 6.599914 6.886202 25 C 7.400078 5.630690 5.345052 5.240329 5.575337 26 C 3.313185 2.515603 1.525463 2.537328 2.997996 27 C 3.738946 3.583960 2.536365 3.621035 3.662654 28 C 4.396512 4.719067 3.806066 4.763653 4.651899 29 C 4.696337 5.076562 4.348409 5.118540 5.091852 30 C 4.359013 4.386289 3.844260 4.417084 4.634197 31 C 3.668915 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221937 6.637961 7.639063 33 H 1.080374 2.860612 3.598113 4.874944 5.922526 34 H 4.402032 2.664047 1.930562 2.481867 3.077051 35 H 4.909896 2.738127 2.163832 1.091723 2.153310 36 H 8.162136 5.770343 5.884805 4.952558 5.661522 37 H 8.609096 6.547701 6.810610 6.305282 7.047593 38 H 10.072839 8.327294 8.545065 8.269009 8.869986 39 H 8.617763 7.278160 6.938092 7.076295 7.229299 40 H 6.859923 5.149650 4.633908 4.619292 4.804891 41 H 4.034886 3.830485 2.733434 3.865115 3.816597 42 H 5.526368 6.123515 5.431217 6.168414 6.054658 43 H 4.999468 5.062630 4.689744 5.088637 5.344960 44 H 2.720236 1.089659 2.184907 2.813061 4.225122 45 H 3.297622 1.089279 2.176735 2.737728 4.183443 46 H 6.079825 4.222638 2.784074 2.169349 1.091280 47 H 6.848238 4.710743 3.511995 2.171219 1.091845 48 H 5.884031 4.244480 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027133 2.500932 3.716509 1.399115 22 C 5.973061 4.402200 3.771728 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753900 2.487159 3.717370 1.398334 26 C 3.869693 6.254452 5.761905 10.288422 6.767350 27 C 4.877298 7.243263 6.561715 10.530340 7.377817 28 C 6.126836 8.530625 7.910379 11.865970 8.755135 29 C 6.576016 8.989338 8.553934 12.910058 9.549226 30 C 5.870151 8.219095 7.962904 12.722841 9.093086 31 C 4.531461 6.861653 6.611899 11.479221 7.764550 32 H 6.785742 7.984690 7.082822 8.880428 7.163868 33 H 5.739850 7.647297 7.230532 11.274139 8.085515 34 H 2.440580 4.189898 3.175294 7.094586 3.780702 35 H 2.120352 4.267123 4.331995 9.797950 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820229 2.742026 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644136 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022166 2.686853 4.590147 2.148079 41 H 4.899746 7.145542 6.290547 9.775040 6.920309 42 H 7.639172 10.054606 9.629460 13.928018 10.619024 43 H 6.510930 8.775452 8.659522 13.611421 9.864670 44 H 3.387544 5.160646 5.010403 9.858781 6.122884 45 H 2.569598 3.956158 3.547213 8.105813 4.479161 46 H 2.769332 4.791456 4.198201 8.597420 5.102201 47 H 2.685130 4.464734 4.392202 9.448011 5.588164 48 H 3.436934 5.698747 5.407211 10.257797 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031838 9.070838 9.025836 7.925217 6.718572 27 C 8.702371 9.609288 9.365989 8.151927 7.069586 28 C 10.082474 10.990701 10.724900 9.489886 8.430601 29 C 10.839076 11.846257 11.706693 10.527060 9.387247 30 C 10.316612 11.422698 11.445183 10.360492 9.132998 31 C 8.963095 10.091955 10.173919 9.140486 7.882347 32 H 7.932114 8.370635 8.093679 7.335639 6.839898 33 H 9.088259 10.046404 10.106999 9.216738 8.168240 34 H 5.105114 5.995807 5.839290 4.726778 3.539088 35 H 6.797045 8.065451 8.393844 7.543031 6.170828 36 H 2.929231 4.246295 5.260326 5.271279 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263778 9.056449 8.681540 7.414568 6.433124 42 H 11.915790 12.912232 12.744284 11.544223 10.425863 43 H 11.040894 12.199062 12.305119 11.267104 10.007121 44 H 7.076797 8.228999 8.539928 7.771915 6.543425 45 H 5.409922 6.503086 6.797927 6.086194 4.904876 46 H 6.455310 7.445023 7.325364 6.172342 4.940676 47 H 6.782597 7.941491 8.097300 7.135743 5.821686 48 H 7.837351 8.942437 8.944973 7.838053 6.554907 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626282 5.613431 6.430337 7.190194 7.201181 33 H 3.165579 3.688799 4.093457 4.082963 3.606027 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762666 4.037392 4.989141 5.046241 4.094207 36 H 7.308999 8.318918 9.601053 10.029755 9.215692 37 H 8.331556 9.142566 10.508434 11.151120 10.504499 38 H 10.046135 10.630336 12.013499 12.839023 12.368979 39 H 8.149172 8.191927 9.477354 10.607099 10.581912 40 H 5.904968 6.139337 7.478298 8.484635 8.322827 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987992 4.920370 4.975491 4.040189 45 H 3.461002 4.488552 5.708031 6.129185 5.423441 46 H 3.319641 3.649066 4.727846 5.433580 5.217390 47 H 4.007877 4.724284 5.633888 5.957077 5.405070 48 H 2.671971 3.194763 3.927382 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466793 0.000000 33 H 3.108929 4.161388 0.000000 34 H 4.434594 5.023632 4.981207 0.000000 35 H 2.827907 7.126649 4.780179 3.483851 0.000000 36 H 7.860919 8.795613 8.574457 5.230546 5.211480 37 H 9.129075 8.393265 9.261707 5.632908 6.806449 38 H 11.022810 9.123354 10.880948 7.018017 8.931543 39 H 9.437713 7.382123 9.493398 5.012806 8.081811 40 H 7.130745 6.479273 7.590622 2.756774 5.632942 41 H 3.363415 5.279249 4.251986 3.182751 4.521278 42 H 3.383811 7.968553 4.847309 6.933355 6.052417 43 H 2.132497 7.986966 4.103279 6.554116 4.562708 44 H 2.800023 5.158785 2.677931 3.644736 2.561283 45 H 4.098953 4.602370 3.784031 2.559288 3.028783 46 H 4.242228 7.415055 6.259034 2.653802 3.060115 47 H 4.428846 8.596131 6.840328 3.881976 2.514163 48 H 3.069511 7.887963 5.750362 3.754789 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708588 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744374 4.292301 4.950951 2.470216 0.000000 41 H 8.221491 8.815244 10.099859 7.351938 5.456911 42 H 11.091022 12.233376 13.910187 11.583254 9.502994 43 H 9.723188 11.144967 13.113470 11.541356 9.239330 44 H 6.056308 7.087375 9.032848 8.286779 6.107745 45 H 4.864628 5.513171 7.318931 6.656049 4.598667 46 H 5.799007 6.885489 8.468989 6.399617 4.061926 47 H 5.351695 6.963001 8.869601 7.555446 5.164467 48 H 6.691906 8.110870 9.929657 8.105711 5.719926 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974598 4.513886 0.000000 45 H 4.571382 7.186946 6.069503 1.770132 0.000000 46 H 3.490849 6.387298 6.050753 4.763293 4.411550 47 H 4.893552 6.870189 5.983267 4.909124 4.829108 48 H 3.557950 5.131630 4.544971 4.417822 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511246356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1364 251. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 0.000000725 0.000000202 2 9 0.000000308 0.000001098 0.000000670 3 9 -0.000000499 0.000000457 0.000000020 4 8 -0.000000249 0.000000109 -0.000000063 5 7 0.000000782 -0.000000233 0.000000344 6 7 0.000000553 -0.000000519 0.000000178 7 7 0.000001058 -0.000000670 0.000000254 8 7 -0.000000015 -0.000000153 -0.000000002 9 7 -0.000000464 -0.000002141 -0.000001103 10 6 0.000000891 -0.000000690 0.000000474 11 6 0.000001037 0.000000058 0.000000581 12 6 0.000000457 0.000000203 0.000000433 13 6 0.000000228 0.000000357 0.000000106 14 6 -0.000000259 0.000000484 0.000000173 15 6 -0.000000470 0.000000846 -0.000000067 16 6 -0.000000573 0.000000625 0.000000051 17 6 -0.000000112 0.000000240 0.000000087 18 6 -0.000000130 0.000000005 -0.000000311 19 6 -0.000000432 -0.000001704 -0.000001016 20 6 -0.000000205 -0.000000546 -0.000000250 21 6 -0.000000081 -0.000000659 -0.000000372 22 6 -0.000000052 -0.000001137 -0.000000538 23 6 -0.000000423 -0.000001325 -0.000000768 24 6 -0.000000473 -0.000001208 -0.000000694 25 6 -0.000000474 -0.000000779 -0.000000555 26 6 -0.000000010 0.000000514 0.000000255 27 6 -0.000000247 0.000000414 0.000000062 28 6 0.000000035 0.000000509 -0.000000025 29 6 -0.000000097 0.000000964 0.000000428 30 6 0.000000120 0.000001142 0.000000517 31 6 0.000000210 0.000000914 0.000000507 32 1 0.000000997 -0.000001126 0.000000183 33 1 0.000000925 0.000000149 0.000000658 34 1 -0.000000155 -0.000000146 -0.000000170 35 1 -0.000000032 0.000000903 0.000000328 36 1 -0.000000029 0.000000235 0.000000071 37 1 0.000000056 -0.000000468 -0.000000184 38 1 -0.000000028 -0.000001224 -0.000000534 39 1 -0.000000673 -0.000001362 -0.000000920 40 1 -0.000000571 -0.000000605 -0.000000604 41 1 -0.000000267 0.000000079 -0.000000138 42 1 -0.000000046 0.000001107 0.000000384 43 1 0.000000290 0.000001421 0.000000721 44 1 0.000000650 0.000000474 0.000000635 45 1 0.000000589 0.000000006 0.000000328 46 1 -0.000000817 0.000000560 -0.000000288 47 1 -0.000000792 0.000001041 -0.000000065 48 1 -0.000000640 0.000001052 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002141 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000060 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.27D-11 DEPred=-1.62D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.27039146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.147379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926432 6.673676 2 9 0 -1.989192 10.819253 2.821688 3 9 0 2.367813 9.375964 -0.054683 4 8 0 1.084458 8.418383 4.470084 5 7 0 1.125827 11.197556 5.089227 6 7 0 2.143343 10.918541 5.935433 7 7 0 2.702024 12.623205 4.566717 8 7 0 -0.492368 7.381515 6.489987 9 7 0 3.769349 4.254688 11.990049 10 6 0 3.060304 11.796711 5.583449 11 6 0 1.480105 12.213164 4.284123 12 6 0 -0.101817 10.427958 5.115950 13 6 0 -0.055076 9.191357 4.179760 14 6 0 -1.351210 8.339295 4.373914 15 6 0 -1.369011 7.117975 3.443995 16 6 0 -1.478381 7.879590 5.803376 17 6 0 -2.193865 7.228652 8.034175 18 6 0 -0.874552 7.012712 7.765493 19 6 0 2.985410 4.722483 11.278575 20 6 0 0.121005 6.429782 8.682257 21 6 0 -0.114472 6.371321 10.060173 22 6 0 0.818218 5.810009 10.914139 23 6 0 2.013891 5.301818 10.397219 24 6 0 2.264408 5.361834 9.023737 25 6 0 1.322464 5.922322 8.177957 26 6 0 0.069883 9.649344 2.730046 27 6 0 1.179053 9.294862 1.966311 28 6 0 1.283541 9.734263 0.658468 29 6 0 0.320777 10.524758 0.057937 30 6 0 -0.791024 10.885642 0.808393 31 6 0 -0.892837 10.445728 2.114719 32 1 0 4.018890 11.848104 6.080606 33 1 0 0.824974 12.618476 3.526671 34 1 0 0.912618 7.973323 5.323016 35 1 0 -2.207695 8.974834 4.140718 36 1 0 -2.744131 7.002855 8.934785 37 1 0 -1.027559 6.782088 10.475294 38 1 0 0.628881 5.770796 11.980388 39 1 0 3.191675 4.967638 8.624569 40 1 0 1.511218 5.963486 7.112507 41 1 0 1.954041 8.677395 2.399045 42 1 0 0.441161 10.847255 -0.969013 43 1 0 -1.579470 11.502610 0.394522 44 1 0 -0.929764 11.081040 4.841462 45 1 0 -0.239957 10.104693 6.146943 46 1 0 -0.486913 6.499187 3.616900 47 1 0 -2.260020 6.514177 3.627457 48 1 0 -1.377296 7.427934 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482043 3.871458 5.596476 2.847604 0.000000 6 N 5.977182 5.175240 6.189622 3.085332 1.352499 7 N 7.665673 5.320421 5.658058 4.506261 2.188582 8 N 2.551362 5.245469 7.415603 2.764323 4.375254 9 N 9.342020 12.661482 13.163105 9.005268 10.139672 10 C 7.254637 5.837821 6.174795 4.068986 2.084573 11 C 6.630343 4.014688 5.259560 3.819879 1.343564 12 C 4.117891 2.996487 5.825909 2.421318 1.449174 13 C 4.045196 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875226 2.438848 3.849291 15 C 3.697776 3.804123 5.594919 2.960309 5.057073 16 C 1.734565 4.218177 7.165836 2.938725 4.277944 17 C 1.718387 6.332798 9.531499 4.986542 5.953593 18 C 2.540037 6.338248 8.789371 4.083301 5.355076 19 C 8.187406 11.551460 12.266990 7.976769 9.148369 20 C 3.984808 7.620148 9.490113 4.756592 6.054023 21 C 4.699680 8.700250 10.839739 6.072643 7.038551 22 C 6.072287 9.922794 11.637540 6.957035 7.940396 23 C 6.758192 10.190949 11.223466 6.760751 7.982679 24 C 6.291554 9.292038 9.926815 5.609861 7.129684 25 C 4.977350 7.977256 8.988701 4.476079 6.116127 26 C 5.273587 2.369995 3.620764 2.360584 3.012925 27 C 6.427569 3.618454 2.346091 2.654439 3.657278 28 C 7.590283 4.070320 1.346331 4.037275 4.668803 29 C 7.835928 3.614001 2.350056 4.948441 5.139518 30 C 6.923993 2.343793 3.605867 4.797163 4.700760 31 C 5.610631 1.356952 4.059869 3.683418 3.672594 32 H 8.042938 6.912028 6.817574 4.792459 3.126637 33 H 6.810444 3.413757 5.071522 4.312556 2.133332 34 H 4.118740 4.772469 5.744967 0.977292 3.239721 35 H 2.847546 2.278040 6.220737 3.355054 4.117345 36 H 2.453639 7.246018 10.610096 6.049410 6.881890 37 H 4.423388 8.706384 11.363853 6.572718 7.289935 38 H 6.768910 10.780678 12.683220 7.976336 8.785487 39 H 7.115218 9.734280 9.769416 5.797219 7.455082 40 H 4.919303 7.364949 7.984195 3.631947 5.624738 41 H 6.569798 4.507247 2.584567 2.261077 3.778126 42 H 8.867531 4.502978 2.590885 5.991413 6.106861 43 H 7.360226 2.554601 4.506157 5.763608 5.426965 44 H 4.183797 2.295737 6.144391 3.359278 2.073745 45 H 3.538303 3.824623 6.766955 2.722053 2.044133 46 H 4.193665 4.642432 5.468622 2.623060 5.181057 47 H 3.433588 4.388199 6.569993 3.939740 5.961105 48 H 4.592883 3.472058 4.882118 3.366868 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432606 0.000000 9 N 9.149273 11.237309 7.628234 0.000000 10 C 1.317533 1.358382 5.739098 9.921158 0.000000 11 C 2.200627 1.319500 5.665802 11.311907 2.087752 12 C 2.439871 3.603095 3.364717 10.017405 3.477219 13 C 3.301303 4.419154 2.967137 9.999877 4.296953 14 C 4.615490 5.900658 2.476432 10.045378 5.733947 15 C 5.743536 6.938400 3.180570 10.374786 6.788716 16 C 4.729645 6.442593 1.300667 8.885578 5.999322 17 C 6.068885 8.068098 2.302819 7.749407 7.381024 18 C 5.264248 7.382527 1.381664 6.857067 6.567424 19 C 8.224924 10.370669 6.488141 1.157405 9.082113 20 C 5.637716 7.871329 2.467401 5.383580 6.859010 21 C 6.541286 8.786170 3.729548 4.825828 7.717197 22 C 7.255382 9.500428 4.874463 3.505107 8.323690 23 C 7.174390 9.384615 5.086544 2.591374 8.151748 24 C 6.358402 8.531358 4.254271 3.505655 7.340074 25 C 5.537595 7.736025 2.876126 4.827037 6.652819 26 C 4.023009 4.375543 4.426774 11.337372 4.657866 27 C 4.395466 4.489925 5.188275 11.514700 4.783518 28 C 5.476142 5.062854 6.534209 12.830031 5.627256 29 C 6.166180 5.513884 7.205030 13.913365 6.297155 30 C 5.907464 5.417149 6.681961 13.776645 6.201930 31 C 4.903039 4.865873 5.356561 12.553369 5.429969 32 H 2.098294 2.150995 6.361561 9.625162 1.081061 33 H 3.229553 2.145934 6.159740 12.257693 3.146797 34 H 3.250238 5.039382 1.919907 8.150980 4.393026 35 H 5.092203 6.131674 3.316637 10.936948 6.147868 36 H 6.943782 8.962642 3.345273 7.701459 8.240387 37 H 6.911961 9.107125 4.065515 5.629614 8.110932 38 H 8.082967 10.306113 5.830619 3.487293 9.118350 39 H 6.613901 8.678342 4.894426 3.488332 7.476757 40 H 5.132022 7.228480 2.532330 5.639996 6.226090 41 H 4.191016 4.563738 4.939639 10.716484 4.592862 42 H 7.111532 6.237773 8.277651 14.915631 7.120122 43 H 6.700909 6.082281 7.437736 14.683272 6.966991 44 H 3.266063 3.955204 4.073750 10.944543 4.121089 45 H 2.527292 4.182735 2.756281 9.189068 3.751290 46 H 5.641323 6.969582 3.005522 9.657285 6.671868 47 H 6.641896 7.926179 3.474327 10.554218 7.748349 48 H 6.090521 6.952418 4.187084 11.338857 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391015 1.551714 0.000000 14 C 4.799089 2.544427 1.563223 0.000000 15 C 5.897815 3.918827 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239219 4.809185 4.825261 3.916772 4.665017 18 C 6.686482 4.391025 4.274987 3.672851 4.350967 19 C 10.358504 8.947701 8.922364 8.919750 9.277931 20 C 7.391767 5.362238 5.284863 4.937152 5.489366 21 C 8.368546 6.395452 6.521917 6.142962 6.775336 22 C 9.240974 7.469331 7.586041 7.340180 7.892896 23 C 9.242379 7.658024 7.620101 7.538592 7.942907 24 C 8.367783 6.821689 6.596164 6.599911 6.886167 25 C 7.400100 5.630738 5.345071 5.240327 5.575304 26 C 3.313164 2.515603 1.525463 2.537328 2.997994 27 C 3.738900 3.583959 2.536365 3.621035 3.662652 28 C 4.396471 4.719065 3.806066 4.763653 4.651898 29 C 4.696319 5.076560 4.348408 5.118540 5.091851 30 C 4.359018 4.386289 3.844260 4.417084 4.634197 31 C 3.668922 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637959 7.639065 33 H 1.080374 2.860616 3.598077 4.874935 5.922493 34 H 4.401998 2.664054 1.930563 2.481863 3.077040 35 H 4.909909 2.738132 2.163833 1.091722 2.153309 36 H 8.162116 5.770324 5.884795 4.952559 5.661535 37 H 8.609039 6.547666 6.810584 6.305274 7.047594 38 H 10.072794 8.327279 8.545048 8.269002 8.869976 39 H 8.617806 7.278226 6.938120 7.076293 7.229256 40 H 6.859970 5.149721 4.633944 4.619291 4.804846 41 H 4.034823 3.830483 2.733433 3.865114 3.816594 42 H 5.526351 6.123513 5.431216 6.168413 6.054658 43 H 4.999489 5.062630 4.689744 5.088637 5.344961 44 H 2.720257 1.089659 2.184910 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737726 4.183441 46 H 6.079792 4.222640 2.784075 2.169349 1.091280 47 H 6.848225 4.710746 3.511995 2.171218 1.091845 48 H 5.884010 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288421 6.767348 27 C 4.877297 7.243257 6.561708 10.530330 7.377810 28 C 6.126835 8.530621 7.910373 11.865958 8.755128 29 C 6.576014 8.989334 8.553929 12.910050 9.549222 30 C 5.870150 8.219091 7.962901 12.722841 9.093085 31 C 4.531459 6.861648 6.611897 11.479224 7.764550 32 H 6.785716 7.984616 7.082770 8.880397 7.163819 33 H 5.739850 7.647299 7.230532 11.274139 8.085516 34 H 2.440575 4.189887 3.175286 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820224 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784572 4.022158 2.686850 4.590148 2.148079 41 H 4.899744 7.145535 6.290539 9.775025 6.920299 42 H 7.639171 10.054603 9.629455 13.928009 10.619019 43 H 6.510929 8.775449 8.659521 13.611424 9.864672 44 H 3.387557 5.160646 5.010419 9.858817 6.122909 45 H 2.569594 3.956136 3.547218 8.105851 4.479182 46 H 2.769332 4.791463 4.198189 8.597381 5.102178 47 H 2.685133 4.464753 4.392198 9.447979 5.588148 48 H 3.436934 5.698755 5.407204 10.257766 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070826 9.025834 7.925228 6.718585 27 C 8.702351 9.609268 9.365979 8.151931 7.069593 28 C 10.082454 10.990681 10.724889 9.489888 8.430606 29 C 10.839060 11.846242 11.706686 10.527064 9.387253 30 C 10.316601 11.422688 11.445183 10.360502 9.133008 31 C 8.963085 10.091947 10.173922 9.140499 7.882361 32 H 7.932011 8.370540 8.093641 7.335662 6.839919 33 H 9.088243 10.046390 10.106999 9.216755 8.168258 34 H 5.105094 5.995790 5.839287 4.726791 3.539105 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246299 5.260324 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263753 9.056425 8.681526 7.414569 6.433128 42 H 11.915774 12.912216 12.744276 11.544225 10.425867 43 H 11.040886 12.199056 12.305121 11.267116 10.007132 44 H 7.076800 8.229011 8.539962 7.771968 6.543478 45 H 5.409915 6.503092 6.797962 6.086255 4.904936 46 H 6.455295 7.445000 7.325328 6.172295 4.940633 47 H 6.782597 7.941482 8.097271 7.135698 5.821643 48 H 7.837342 8.942421 8.944946 7.838018 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626318 5.613479 6.430400 7.190260 7.201238 33 H 3.165521 3.688700 4.093355 4.082890 3.605995 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989140 5.046240 4.094206 36 H 7.308992 8.318912 9.601049 10.029751 9.215687 37 H 8.331530 9.142536 10.508406 11.151095 10.504478 38 H 10.046116 10.630310 12.013472 12.839001 12.368963 39 H 8.149193 8.191942 9.477365 10.607112 10.581930 40 H 5.904994 6.139359 7.478316 8.484652 8.322847 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987987 4.920363 4.975482 4.040182 45 H 3.461001 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649067 4.727847 5.433581 5.217392 47 H 4.007875 4.724281 5.633886 5.957075 5.405069 48 H 2.671967 3.194757 3.927378 4.236565 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466837 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434594 5.023624 4.981163 0.000000 35 H 2.827906 7.126655 4.780195 3.483849 0.000000 36 H 7.860913 8.795523 8.574462 5.230534 5.211482 37 H 9.129054 8.393119 9.261677 5.632876 6.806446 38 H 11.022796 9.123226 10.880924 7.017994 8.931543 39 H 9.437735 7.382198 9.493427 5.012832 8.081815 40 H 7.130768 6.479349 7.590655 2.756818 5.632945 41 H 3.363415 5.279289 4.251877 3.182749 4.521277 42 H 3.383811 7.968624 4.847238 6.933353 6.052416 43 H 2.132497 7.987024 4.103276 6.554115 4.562708 44 H 2.800020 5.158783 2.677964 3.644746 2.561300 45 H 4.098950 4.602354 3.784047 2.559301 3.028781 46 H 4.242229 7.415054 6.258985 2.653789 3.060115 47 H 4.428844 8.596128 6.840308 3.881966 2.514161 48 H 3.069509 7.887976 5.750321 3.754777 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815210 10.099827 7.351951 5.456933 42 H 11.091019 12.233351 13.910164 11.583265 9.503009 43 H 9.723185 11.144950 13.113459 11.541375 9.239349 44 H 6.056303 7.087356 9.032847 8.286847 6.107815 45 H 4.864601 5.513133 7.318922 6.656129 4.598752 46 H 5.799018 6.885484 8.468972 6.399562 4.061868 47 H 5.351719 6.963017 8.869602 7.555388 5.164404 48 H 6.691919 8.110868 9.929645 8.105667 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513881 0.000000 45 H 4.571384 7.186943 6.069499 1.770132 0.000000 46 H 3.490848 6.387301 6.050756 4.763302 4.411550 47 H 4.893549 6.870187 5.983266 4.909137 4.829106 48 H 3.557943 5.131629 4.544972 4.417829 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519682393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000008 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2651 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 0.000000678 0.000000306 2 9 0.000000399 0.000001112 0.000000643 3 9 -0.000000227 0.000000362 -0.000000165 4 8 -0.000000034 -0.000000159 -0.000000119 5 7 0.000000736 -0.000000013 0.000000423 6 7 0.000000794 -0.000000606 0.000000271 7 7 0.000000925 -0.000000206 0.000000658 8 7 -0.000000353 0.000000232 -0.000000269 9 7 -0.000000481 -0.000002070 -0.000001165 10 6 0.000000961 -0.000000997 0.000000133 11 6 0.000000799 -0.000000424 0.000000408 12 6 0.000000554 0.000000174 0.000000346 13 6 -0.000000129 0.000000281 0.000000178 14 6 -0.000000091 0.000000847 0.000000167 15 6 -0.000000744 0.000000828 -0.000000048 16 6 0.000000202 0.000000296 0.000000095 17 6 -0.000000077 0.000000291 -0.000000010 18 6 -0.000000216 -0.000000173 0.000000108 19 6 -0.000000423 -0.000001834 -0.000000897 20 6 -0.000000243 -0.000000469 -0.000000437 21 6 -0.000000112 -0.000000710 -0.000000287 22 6 -0.000000257 -0.000001044 -0.000000527 23 6 -0.000000280 -0.000001352 -0.000000764 24 6 -0.000000496 -0.000001151 -0.000000812 25 6 -0.000000382 -0.000000733 -0.000000587 26 6 0.000000013 0.000000619 0.000000201 27 6 -0.000000097 0.000000359 0.000000036 28 6 -0.000000380 0.000000640 0.000000257 29 6 0.000000012 0.000000961 0.000000264 30 6 0.000000152 0.000001128 0.000000580 31 6 0.000000153 0.000000949 0.000000463 32 1 0.000001011 -0.000001128 0.000000197 33 1 0.000000954 0.000000239 0.000000686 34 1 -0.000000181 -0.000000137 -0.000000156 35 1 0.000000001 0.000000968 0.000000382 36 1 -0.000000055 0.000000263 0.000000066 37 1 0.000000081 -0.000000545 -0.000000134 38 1 -0.000000071 -0.000001240 -0.000000499 39 1 -0.000000624 -0.000001346 -0.000000956 40 1 -0.000000500 -0.000000637 -0.000000561 41 1 -0.000000316 0.000000101 -0.000000171 42 1 -0.000000066 0.000001103 0.000000406 43 1 0.000000265 0.000001430 0.000000746 44 1 0.000000621 0.000000454 0.000000530 45 1 0.000000431 0.000000081 0.000000369 46 1 -0.000000712 0.000000542 -0.000000247 47 1 -0.000000729 0.000001050 -0.000000078 48 1 -0.000000643 0.000000985 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 RMS 0.000000622 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 0.000000049 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= 9.55D-12 DEPred=-4.15D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.35414598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818112D-03 Quartic linear search produced a step of -0.64174. Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 -0.00000 0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 -0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 0.00000 2.09438 A59 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 -0.00000 0.00000 -0.00000 2.09944 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 -0.00000 0.00000 2.08385 A65 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A66 2.10602 0.00000 -0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 -0.00000 0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 0.00000 2.14055 A75 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 -0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 0.00000 2.12244 A80 2.08143 -0.00000 -0.00000 0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 -0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 A85 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 -0.00000 0.00000 -0.00000 3.11345 D3 0.00683 0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 -0.00000 0.00000 -0.00000 -3.11455 D5 1.27112 -0.00000 -0.00001 0.00000 -0.00001 1.27111 D6 -0.83631 0.00000 -0.00001 -0.00000 -0.00001 -0.83632 D7 -2.93514 -0.00000 -0.00001 -0.00000 -0.00001 -2.93515 D8 0.00094 0.00000 -0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 -0.00000 0.00000 -3.13401 D12 -3.11614 -0.00000 -0.00000 -0.00000 -0.00001 -3.11615 D13 0.03453 0.00000 -0.00000 -0.00000 -0.00001 0.03452 D14 -1.55922 0.00000 0.00003 0.00000 0.00003 -1.55919 D15 2.58162 0.00000 0.00003 0.00000 0.00003 2.58165 D16 0.54199 0.00000 0.00003 0.00000 0.00003 0.54203 D17 1.55270 0.00000 0.00003 0.00001 0.00004 1.55274 D18 -0.58965 0.00000 0.00003 0.00001 0.00004 -0.58961 D19 -2.62927 0.00000 0.00003 0.00001 0.00004 -2.62923 D20 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D22 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D23 -3.13512 -0.00000 -0.00000 0.00000 0.00000 -3.13512 D24 0.00131 0.00000 0.00000 -0.00000 0.00000 0.00131 D25 3.13342 0.00000 -0.00000 0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 -0.00000 0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 -0.00000 0.00000 -3.12024 D28 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0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 -0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -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 0.000025 0.000004 NO Predicted change in Energy=-1.491329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926413 6.673669 2 9 0 -1.989178 10.819264 2.821697 3 9 0 2.367809 9.375951 -0.054688 4 8 0 1.084456 8.418364 4.470079 5 7 0 1.125839 11.197550 5.089219 6 7 0 2.143381 10.918517 5.935389 7 7 0 2.702011 12.623228 4.566709 8 7 0 -0.492369 7.381519 6.489992 9 7 0 3.769348 4.254706 11.990062 10 6 0 3.060326 11.796704 5.583405 11 6 0 1.480087 12.213185 4.284137 12 6 0 -0.101802 10.427948 5.115954 13 6 0 -0.055072 9.191350 4.179761 14 6 0 -1.351211 8.339298 4.373917 15 6 0 -1.369029 7.117982 3.443993 16 6 0 -1.478382 7.879588 5.803378 17 6 0 -2.193872 7.228634 8.034170 18 6 0 -0.874555 7.012706 7.765494 19 6 0 2.985409 4.722496 11.278587 20 6 0 0.121002 6.429781 8.682260 21 6 0 -0.114491 6.371294 10.060173 22 6 0 0.818201 5.809987 10.914141 23 6 0 2.013889 5.301826 10.397228 24 6 0 2.264421 5.361868 9.023750 25 6 0 1.322476 5.922351 8.177967 26 6 0 0.069888 9.649340 2.730048 27 6 0 1.179053 9.294853 1.966309 28 6 0 1.283541 9.734256 0.658467 29 6 0 0.320781 10.524759 0.057939 30 6 0 -0.791016 10.885648 0.808400 31 6 0 -0.892828 10.445733 2.114725 32 1 0 4.018925 11.848090 6.080538 33 1 0 0.824932 12.618517 3.526716 34 1 0 0.912619 7.973312 5.323015 35 1 0 -2.207692 8.974846 4.140727 36 1 0 -2.744141 7.002829 8.934776 37 1 0 -1.027590 6.782037 10.475290 38 1 0 0.628852 5.770755 11.980388 39 1 0 3.191699 4.967696 8.624586 40 1 0 1.511243 5.963534 7.112520 41 1 0 1.954039 8.677380 2.399039 42 1 0 0.441164 10.847257 -0.969010 43 1 0 -1.579459 11.502622 0.394532 44 1 0 -0.929751 11.081031 4.841473 45 1 0 -0.239934 10.104682 6.146948 46 1 0 -0.486934 6.499187 3.616890 47 1 0 -2.260041 6.514191 3.627458 48 1 0 -1.377318 7.427945 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799737 0.000000 5 N 5.482065 3.871446 5.596471 2.847617 0.000000 6 N 5.977222 5.175227 6.189579 3.085323 1.352499 7 N 7.665695 5.320396 5.658075 4.506296 2.188582 8 N 2.551362 5.245466 7.415605 2.764321 4.375255 9 N 9.342021 12.661475 13.163110 9.005268 10.139668 10 C 7.254672 5.837800 6.174764 4.068997 2.084573 11 C 6.630355 4.014666 5.259595 3.819917 1.343563 12 C 4.117909 2.996487 5.825909 2.421320 1.449174 13 C 4.045203 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994431 5.875228 2.438847 3.849291 15 C 3.697762 3.804120 5.594921 2.960310 5.057076 16 C 1.734566 4.218178 7.165837 2.938725 4.277951 17 C 1.718386 6.332803 9.531501 4.986546 5.953614 18 C 2.540037 6.338248 8.789374 4.083303 5.355086 19 C 8.187407 11.551453 12.266995 7.976769 9.148366 20 C 3.984808 7.620145 9.490117 4.756593 6.054029 21 C 4.699680 8.700254 10.839750 6.072654 7.038576 22 C 6.072287 9.922796 11.637551 6.957045 7.940416 23 C 6.758193 10.190943 11.223470 6.760751 7.982678 24 C 6.291555 9.292026 9.926811 5.609850 7.129663 25 C 4.977351 7.977245 8.988697 4.476066 6.116106 26 C 5.273593 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654438 3.657274 28 C 7.590286 4.070320 1.346332 4.037275 4.668796 29 C 7.835931 3.614001 2.350057 4.948441 5.139508 30 C 6.923998 2.343793 3.605867 4.797163 4.700748 31 C 5.610637 1.356952 4.059869 3.683418 3.672582 32 H 8.042981 6.912006 6.817525 4.792463 3.126637 33 H 6.810442 3.413734 5.071602 4.312605 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239728 35 H 2.847546 2.278040 6.220739 3.355054 4.117339 36 H 2.453638 7.246024 10.610099 6.049415 6.881914 37 H 4.423387 8.706396 11.363870 6.572737 7.289978 38 H 6.768909 10.780684 12.683235 7.976350 8.785517 39 H 7.115220 9.734262 9.769406 5.797199 7.455044 40 H 4.919306 7.364932 7.984182 3.631919 5.624697 41 H 6.569801 4.507247 2.584567 2.261076 3.778127 42 H 8.867534 4.502978 2.590885 5.991412 6.106850 43 H 7.360231 2.554600 4.506157 5.763608 5.426951 44 H 4.183807 2.295736 6.144395 3.359279 2.073742 45 H 3.538330 3.824627 6.766953 2.722052 2.044135 46 H 4.193652 4.642428 5.468621 2.623059 5.181063 47 H 3.433565 4.388197 6.569997 3.939740 5.961106 48 H 4.592870 3.472053 4.882124 3.366871 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432619 0.000000 9 N 9.149274 11.237328 7.628235 0.000000 10 C 1.317533 1.358382 5.739111 9.921175 0.000000 11 C 2.200627 1.319500 5.665807 11.311914 2.087752 12 C 2.439872 3.603095 3.364707 10.017389 3.477220 13 C 3.301292 4.419165 2.967134 9.999872 4.296952 14 C 4.615489 5.900664 2.476434 10.045381 5.733950 15 C 5.743531 6.938414 3.180581 10.374804 6.788720 16 C 4.729660 6.442605 1.300667 8.885578 5.999338 17 C 6.068928 8.068122 2.302819 7.749408 7.381065 18 C 5.264274 7.382547 1.381664 6.857068 6.567453 19 C 8.224929 10.370689 6.488142 1.157405 9.082132 20 C 5.637736 7.871350 2.467401 5.383580 6.859037 21 C 6.541335 8.786211 3.729550 4.825828 7.717253 22 C 7.255423 9.500468 4.874465 3.505107 8.323741 23 C 7.174398 9.384635 5.086545 2.591374 8.151770 24 C 6.358379 8.531357 4.254270 3.505655 7.340066 25 C 5.537573 7.736023 2.876125 4.827038 6.652811 26 C 4.022983 4.375547 4.426773 11.337369 4.657848 27 C 4.395430 4.489940 5.188275 11.514701 4.783496 28 C 5.476102 5.062862 6.534210 12.830033 5.627226 29 C 6.166143 5.513877 7.205030 13.913365 6.297120 30 C 5.907434 5.417131 6.681960 13.776642 6.201897 31 C 4.903015 4.865859 5.356559 12.553365 5.429944 32 H 2.098294 2.150995 6.361578 9.625188 1.081061 33 H 3.229553 2.145934 6.159743 12.257697 3.146797 34 H 3.250232 5.039409 1.919907 8.150978 4.393038 35 H 5.092200 6.131666 3.316635 10.936946 6.147863 36 H 6.943832 8.962670 3.345273 7.701460 8.240434 37 H 6.912035 9.107182 4.065519 5.629614 8.111010 38 H 8.083024 10.306164 5.830622 3.487293 9.118417 39 H 6.613851 8.678326 4.894425 3.488332 7.476724 40 H 5.131968 7.228459 2.532327 5.639996 6.226053 41 H 4.190980 4.563768 4.939641 10.716487 4.592847 42 H 7.111493 6.237763 8.277652 14.915632 7.120084 43 H 6.700881 6.082253 7.437734 14.683268 6.966957 44 H 3.266068 3.955194 4.073733 10.944522 4.121088 45 H 2.527306 4.182735 2.756269 9.189045 3.751298 46 H 5.641318 6.969606 3.005537 9.657310 6.671876 47 H 6.641894 7.926190 3.474338 10.554238 7.748354 48 H 6.090511 6.952430 4.187094 11.338877 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391032 1.551714 0.000000 14 C 4.799095 2.544425 1.563223 0.000000 15 C 5.897830 3.918826 2.562556 1.535152 0.000000 16 C 5.462664 2.976854 2.526393 1.506939 2.481673 17 C 7.239232 4.809194 4.825266 3.916772 4.665012 18 C 6.686492 4.391023 4.274988 3.672852 4.350972 19 C 10.358511 8.947686 8.922360 8.919753 9.277949 20 C 7.391777 5.362230 5.284861 4.937154 5.489376 21 C 8.368570 6.395460 6.521924 6.142966 6.775342 22 C 9.240996 7.469334 7.586046 7.340184 7.892905 23 C 9.242386 7.658010 7.620097 7.538595 7.942923 24 C 8.367776 6.821661 6.596151 6.599912 6.886188 25 C 7.400091 5.630710 5.345058 5.240328 5.575324 26 C 3.313179 2.515603 1.525463 2.537329 2.997995 27 C 3.738932 3.583959 2.536365 3.621036 3.662655 28 C 4.396498 4.719065 3.806066 4.763653 4.651900 29 C 4.696330 5.076560 4.348408 5.118541 5.091851 30 C 4.359015 4.386289 3.844260 4.417084 4.634194 31 C 3.668918 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464036 5.221941 6.637961 7.639066 33 H 1.080374 2.860613 3.598103 4.874942 5.922516 34 H 4.402024 2.664050 1.930562 2.481866 3.077049 35 H 4.909900 2.738128 2.163833 1.091722 2.153310 36 H 8.162129 5.770337 5.884801 4.952558 5.661527 37 H 8.609076 6.547689 6.810600 6.305279 7.047594 38 H 10.072825 8.327290 8.545057 8.269006 8.869982 39 H 8.617786 7.278187 6.938101 7.076293 7.229282 40 H 6.859947 5.149678 4.633920 4.619291 4.804873 41 H 4.034866 3.830483 2.733433 3.865116 3.816599 42 H 5.526361 6.123513 5.431217 6.168414 6.054658 43 H 4.999475 5.062630 4.689744 5.088637 5.344957 44 H 2.720242 1.089659 2.184908 2.813065 4.225124 45 H 3.297624 1.089279 2.176735 2.737728 4.183444 46 H 6.079817 4.222640 2.784074 2.169349 1.091280 47 H 6.848235 4.710744 3.511995 2.171219 1.091845 48 H 5.884025 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288419 6.767348 27 C 4.877298 7.243260 6.561711 10.530332 7.377812 28 C 6.126836 8.530623 7.910376 11.865961 8.755130 29 C 6.576015 8.989337 8.553931 12.910051 9.549223 30 C 5.870151 8.219094 7.962902 12.722839 9.093085 31 C 4.531460 6.861652 6.611898 11.479221 7.764549 32 H 6.785735 7.984666 7.082807 8.880425 7.163856 33 H 5.739851 7.647298 7.230533 11.274143 8.085518 34 H 2.440577 4.189892 3.175289 7.094582 3.780697 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742030 2.723898 4.581611 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022163 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290542 9.775029 6.920302 42 H 7.639172 10.054605 9.629457 13.928011 10.619020 43 H 6.510930 8.775452 8.659522 13.611421 9.864670 44 H 3.387549 5.160647 5.010410 9.858796 6.122895 45 H 2.569599 3.956151 3.547217 8.105830 4.479172 46 H 2.769333 4.791460 4.198198 8.597406 5.102193 47 H 2.685131 4.464741 4.392201 9.447999 5.588158 48 H 3.436934 5.698750 5.407209 10.257785 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070832 9.025833 7.925218 6.718575 27 C 8.702361 9.609277 9.365981 8.151924 7.069585 28 C 10.082464 10.990691 10.724891 9.489882 8.430599 29 C 10.839069 11.846249 11.706687 10.527058 9.387246 30 C 10.316607 11.422693 11.445181 10.360493 9.132999 31 C 8.963091 10.091951 10.173919 9.140489 7.882351 32 H 7.932081 8.370606 8.093673 7.335657 6.839914 33 H 9.088255 10.046401 10.107003 9.216750 8.168251 34 H 5.105104 5.995797 5.839286 4.726780 3.539092 35 H 6.797045 8.065451 8.393844 7.543032 6.170828 36 H 2.929235 4.246297 5.260326 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056436 8.681530 7.414563 6.433122 42 H 11.915782 12.912224 12.744277 11.544220 10.425861 43 H 11.040892 12.199060 12.305119 11.267107 10.007123 44 H 7.076800 8.229006 8.539943 7.771937 6.543447 45 H 5.409922 6.503091 6.797943 6.086220 4.904901 46 H 6.455305 7.445015 7.325351 6.172324 4.940660 47 H 6.782598 7.941488 8.097289 7.135725 5.821669 48 H 7.837348 8.942431 8.944963 7.838039 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626294 5.613445 6.430355 7.190213 7.201198 33 H 3.165562 3.688768 4.093425 4.082940 3.606017 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094208 36 H 7.308996 8.318915 9.601052 10.029754 9.215691 37 H 8.331546 9.142553 10.508422 11.151110 10.504492 38 H 10.046126 10.630323 12.013486 12.839012 12.368972 39 H 8.149177 8.191928 9.477352 10.607099 10.581916 40 H 5.904975 6.139342 7.478301 8.484638 8.322832 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987989 4.920366 4.975487 4.040186 45 H 3.461002 4.488551 5.708031 6.129184 5.423439 46 H 3.319639 3.649066 4.727845 5.433577 5.217387 47 H 4.007876 4.724285 5.633889 5.957077 5.405068 48 H 2.671969 3.194764 3.927382 4.236566 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466807 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434594 5.023632 4.981195 0.000000 35 H 2.827907 7.126651 4.780183 3.483851 0.000000 36 H 7.860918 8.795583 8.574459 5.230540 5.211481 37 H 9.129067 8.393215 9.261696 5.632893 6.806448 38 H 11.022805 9.123312 10.880941 7.018005 8.931543 39 H 9.437719 7.382161 9.493415 5.012814 8.081811 40 H 7.130751 6.479310 7.590640 2.756789 5.632942 41 H 3.363415 5.279260 4.251952 3.182750 4.521279 42 H 3.383811 7.968573 4.847286 6.933354 6.052418 43 H 2.132497 7.986984 4.103278 6.554115 4.562708 44 H 2.800022 5.158784 2.677940 3.644739 2.561287 45 H 4.098952 4.602365 3.784035 2.559294 3.028782 46 H 4.242225 7.415058 6.259019 2.653800 3.060115 47 H 4.428843 8.596132 6.840322 3.881973 2.514162 48 H 3.069507 7.887969 5.750348 3.754787 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815229 10.099843 7.351938 5.456915 42 H 11.091021 12.233366 13.910176 11.583253 9.502996 43 H 9.723188 11.144962 13.113466 11.541361 9.239334 44 H 6.056308 7.087370 9.032850 8.286806 6.107772 45 H 4.864620 5.513159 7.318930 6.656082 4.598702 46 H 5.799012 6.885489 8.468984 6.399596 4.061903 47 H 5.351705 6.963008 8.869602 7.555423 5.164442 48 H 6.691911 8.110870 9.929653 8.105694 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974594 4.513884 0.000000 45 H 4.571382 7.186944 6.069502 1.770132 0.000000 46 H 3.490850 6.387296 6.050750 4.763296 4.411553 47 H 4.893554 6.870188 5.983264 4.909127 4.829109 48 H 3.557952 5.131629 4.544967 4.417822 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514078622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= 0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000007 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3093. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 2852 2398. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000118 0.000000785 0.000000289 2 9 0.000000343 0.000001103 0.000000651 3 9 -0.000000355 0.000000408 -0.000000076 4 8 -0.000000093 0.000000013 -0.000000116 5 7 0.000000601 -0.000000243 0.000000469 6 7 0.000000614 -0.000000396 0.000000343 7 7 0.000001223 -0.000000557 0.000000476 8 7 -0.000000281 -0.000000027 -0.000000011 9 7 -0.000000370 -0.000002174 -0.000001039 10 6 0.000000925 -0.000000736 0.000000249 11 6 0.000000917 -0.000000254 0.000000457 12 6 0.000000531 0.000000192 0.000000372 13 6 0.000000037 0.000000398 0.000000190 14 6 -0.000000151 0.000000660 0.000000143 15 6 -0.000000607 0.000000833 -0.000000065 16 6 -0.000000010 0.000000390 0.000000178 17 6 -0.000000053 0.000000222 0.000000056 18 6 -0.000000117 -0.000000002 -0.000000322 19 6 -0.000000736 -0.000001577 -0.000001241 20 6 -0.000000270 -0.000000500 -0.000000351 21 6 -0.000000069 -0.000000647 -0.000000293 22 6 0.000000015 -0.000001156 -0.000000571 23 6 -0.000000270 -0.000001394 -0.000000645 24 6 -0.000000539 -0.000001186 -0.000000632 25 6 -0.000000376 -0.000000835 -0.000000579 26 6 -0.000000011 0.000000533 0.000000210 27 6 -0.000000123 0.000000376 0.000000001 28 6 -0.000000235 0.000000609 0.000000127 29 6 -0.000000022 0.000000948 0.000000356 30 6 0.000000180 0.000001124 0.000000513 31 6 0.000000133 0.000000965 0.000000462 32 1 0.000000965 -0.000001123 0.000000181 33 1 0.000000917 0.000000209 0.000000589 34 1 -0.000000212 -0.000000175 -0.000000159 35 1 -0.000000047 0.000000938 0.000000338 36 1 -0.000000051 0.000000252 0.000000079 37 1 0.000000061 -0.000000472 -0.000000151 38 1 -0.000000059 -0.000001195 -0.000000537 39 1 -0.000000677 -0.000001369 -0.000000956 40 1 -0.000000547 -0.000000637 -0.000000572 41 1 -0.000000296 0.000000098 -0.000000145 42 1 -0.000000060 0.000001101 0.000000409 43 1 0.000000265 0.000001418 0.000000739 44 1 0.000000649 0.000000480 0.000000621 45 1 0.000000520 -0.000000007 0.000000309 46 1 -0.000000753 0.000000549 -0.000000255 47 1 -0.000000754 0.000001047 -0.000000075 48 1 -0.000000637 0.000001011 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002174 RMS 0.000000620 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 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= -8.64D-12 DEPred=-1.49D-11 R= 5.79D-01 Trust test= 5.79D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.36834473D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28637 0.71363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.433950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926425 6.673673 2 9 0 -1.989188 10.819257 2.821689 3 9 0 2.367810 9.375958 -0.054686 4 8 0 1.084456 8.418378 4.470082 5 7 0 1.125831 11.197552 5.089227 6 7 0 2.143352 10.918531 5.935426 7 7 0 2.702025 12.623207 4.566721 8 7 0 -0.492368 7.381519 6.489989 9 7 0 3.769351 4.254697 11.990051 10 6 0 3.060311 11.796704 5.583444 11 6 0 1.480105 12.213165 4.284128 12 6 0 -0.101814 10.427956 5.115950 13 6 0 -0.055076 9.191355 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369019 7.117978 3.443994 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193867 7.228645 8.034173 18 6 0 -0.874553 7.012711 7.765493 19 6 0 2.985412 4.722490 11.278578 20 6 0 0.121005 6.429783 8.682257 21 6 0 -0.114479 6.371310 10.060173 22 6 0 0.818213 5.810000 10.914139 23 6 0 2.013892 5.301823 10.397221 24 6 0 2.264415 5.361850 9.023741 25 6 0 1.322471 5.922337 8.177960 26 6 0 0.069883 9.649342 2.730045 27 6 0 1.179052 9.294859 1.966309 28 6 0 1.283540 9.734260 0.658466 29 6 0 0.320777 10.524757 0.057936 30 6 0 -0.791022 10.885643 0.808394 31 6 0 -0.892835 10.445730 2.114720 32 1 0 4.018898 11.848094 6.080598 33 1 0 0.824971 12.618484 3.526682 34 1 0 0.912617 7.973321 5.323015 35 1 0 -2.207695 8.974840 4.140721 36 1 0 -2.744134 7.002845 8.934781 37 1 0 -1.027571 6.782066 10.475292 38 1 0 0.628871 5.770778 11.980387 39 1 0 3.191687 4.967666 8.624574 40 1 0 1.511230 5.963509 7.112511 41 1 0 1.954039 8.677389 2.399041 42 1 0 0.441161 10.847254 -0.969014 43 1 0 -1.579467 11.502614 0.394523 44 1 0 -0.929759 11.081040 4.841461 45 1 0 -0.239956 10.104691 6.146943 46 1 0 -0.486921 6.499188 3.616897 47 1 0 -2.260028 6.514183 3.627459 48 1 0 -1.377306 7.427938 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482050 3.871457 5.596477 2.847607 0.000000 6 N 5.977191 5.175239 6.189617 3.085329 1.352499 7 N 7.665680 5.320418 5.658068 4.506269 2.188582 8 N 2.551362 5.245468 7.415604 2.764322 4.375251 9 N 9.342020 12.661481 13.163105 9.005267 10.139666 10 C 7.254645 5.837819 6.174794 4.068988 2.084573 11 C 6.630348 4.014686 5.259570 3.819886 1.343563 12 C 4.117898 2.996486 5.825909 2.421319 1.449174 13 C 4.045199 2.869705 4.882108 1.407237 2.499300 14 C 2.847116 2.994432 5.875227 2.438847 3.849290 15 C 3.697770 3.804122 5.594920 2.960310 5.057074 16 C 1.734565 4.218178 7.165836 2.938725 4.277944 17 C 1.718386 6.332801 9.531500 4.986543 5.953598 18 C 2.540037 6.338249 8.789372 4.083301 5.355076 19 C 8.187407 11.551458 12.266991 7.976769 9.148363 20 C 3.984808 7.620148 9.490114 4.756592 6.054021 21 C 4.699680 8.700253 10.839744 6.072647 7.038557 22 C 6.072287 9.922797 11.637544 6.957039 7.940400 23 C 6.758193 10.190948 11.223467 6.760750 7.982674 24 C 6.291555 9.292033 9.926812 5.609855 7.129670 25 C 4.977350 7.977252 8.988698 4.476073 6.116113 26 C 5.273590 2.369995 3.620765 2.360585 3.012925 27 C 6.427571 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037275 4.668804 29 C 7.835930 3.614001 2.350057 4.948442 5.139519 30 C 6.923996 2.343793 3.605867 4.797164 4.700760 31 C 5.610635 1.356952 4.059869 3.683418 3.672593 32 H 8.042946 6.912025 6.817570 4.792459 3.126637 33 H 6.810448 3.413755 5.071541 4.312566 2.133332 34 H 4.118741 4.772469 5.744968 0.977292 3.239720 35 H 2.847546 2.278040 6.220738 3.355054 4.117343 36 H 2.453638 7.246022 10.610097 6.049411 6.881896 37 H 4.423388 8.706391 11.363861 6.572726 7.289949 38 H 6.768910 10.780682 12.683226 7.976341 8.785496 39 H 7.115219 9.734273 9.769410 5.797210 7.455061 40 H 4.919305 7.364942 7.984188 3.631934 5.624715 41 H 6.569799 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106862 43 H 7.360229 2.554600 4.506157 5.763608 5.426964 44 H 4.183806 2.295734 6.144389 3.359279 2.073744 45 H 3.538310 3.824621 6.766956 2.722055 2.044134 46 H 4.193660 4.642430 5.468621 2.623060 5.181057 47 H 3.433578 4.388199 6.569995 3.939740 5.961104 48 H 4.592877 3.472056 4.882121 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432605 0.000000 9 N 9.149265 11.237303 7.628234 0.000000 10 C 1.317533 1.358382 5.739095 9.921150 0.000000 11 C 2.200627 1.319500 5.665799 11.311901 2.087752 12 C 2.439871 3.603095 3.364713 10.017400 3.477219 13 C 3.301300 4.419157 2.967136 9.999875 4.296953 14 C 4.615488 5.900659 2.476433 10.045380 5.733947 15 C 5.743534 6.938405 3.180574 10.374792 6.788717 16 C 4.729645 6.442594 1.300667 8.885578 5.999323 17 C 6.068893 8.068103 2.302819 7.749407 7.381031 18 C 5.264249 7.382528 1.381664 6.857067 6.567425 19 C 8.224917 10.370664 6.488141 1.157405 9.082107 20 C 5.637714 7.871328 2.467401 5.383580 6.859009 21 C 6.541296 8.786178 3.729549 4.825828 7.717207 22 C 7.255388 9.500434 4.874464 3.505107 8.323697 23 C 7.174384 9.384611 5.086545 2.591374 8.151743 24 C 6.358384 8.531344 4.254270 3.505655 7.340057 25 C 5.537577 7.736012 2.876125 4.827037 6.652803 26 C 4.023006 4.375548 4.426774 11.337371 4.657864 27 C 4.395461 4.489933 5.188275 11.514699 4.783517 28 C 5.476137 5.062862 6.534209 12.830031 5.627255 29 C 6.166176 5.513889 7.205030 13.913364 6.297153 30 C 5.907460 5.417151 6.681961 13.776644 6.201927 31 C 4.903036 4.865874 5.356561 12.553368 5.429967 32 H 2.098294 2.150995 6.361558 9.625154 1.081061 33 H 3.229553 2.145934 6.159738 12.257688 3.146797 34 H 3.250233 5.039385 1.919906 8.150979 4.393025 35 H 5.092200 6.131673 3.316636 10.936947 6.147865 36 H 6.943792 8.962648 3.345273 7.701460 8.240396 37 H 6.911980 9.107141 4.065517 5.629614 8.110952 38 H 8.082980 10.306124 5.830620 3.487293 9.118364 39 H 6.613873 8.678321 4.894426 3.488332 7.476730 40 H 5.131992 7.228459 2.532329 5.639996 6.226063 41 H 4.191011 4.563748 4.939640 10.716484 4.592862 42 H 7.111527 6.237778 8.277652 14.915630 7.120120 43 H 6.700905 6.082281 7.437735 14.683270 6.966988 44 H 3.266064 3.955201 4.073747 10.944539 4.121088 45 H 2.527296 4.182735 2.756277 9.189064 3.751293 46 H 5.641321 6.969588 3.005527 9.657294 6.671869 47 H 6.641893 7.926182 3.474330 10.554224 7.748349 48 H 6.090520 6.952425 4.187088 11.338864 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391019 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897819 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976854 2.526393 1.506938 2.481673 17 C 7.239223 4.809189 4.825263 3.916772 4.665015 18 C 6.686482 4.391025 4.274988 3.672851 4.350969 19 C 10.358499 8.947697 8.922362 8.919751 9.277938 20 C 7.391766 5.362236 5.284863 4.937153 5.489370 21 C 8.368552 6.395457 6.521920 6.142964 6.775338 22 C 9.240977 7.469334 7.586044 7.340182 7.892899 23 C 9.242374 7.658020 7.620100 7.538593 7.942913 24 C 8.367771 6.821678 6.596159 6.599911 6.886175 25 C 7.400088 5.630728 5.345066 5.240327 5.575312 26 C 3.313169 2.515603 1.525463 2.537328 2.997994 27 C 3.738908 3.583959 2.536365 3.621035 3.662653 28 C 4.396480 4.719065 3.806066 4.763653 4.651899 29 C 4.696325 5.076560 4.348408 5.118541 5.091852 30 C 4.359021 4.386288 3.844260 4.417084 4.634196 31 C 3.668924 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860615 3.598083 4.874937 5.922499 34 H 4.402001 2.664053 1.930563 2.481864 3.077043 35 H 4.909907 2.738129 2.163833 1.091723 2.153310 36 H 8.162120 5.770330 5.884798 4.952559 5.661531 37 H 8.609053 6.547678 6.810591 6.305276 7.047593 38 H 10.072802 8.327286 8.545053 8.269004 8.869978 39 H 8.617786 7.278211 6.938112 7.076293 7.229266 40 H 6.859950 5.149704 4.633933 4.619291 4.804856 41 H 4.034833 3.830484 2.733434 3.865115 3.816596 42 H 5.526357 6.123513 5.431217 6.168414 6.054659 43 H 4.999490 5.062630 4.689744 5.088637 5.344960 44 H 2.720252 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737724 4.183440 46 H 6.079797 4.222639 2.784074 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288420 6.767348 27 C 4.877297 7.243259 6.561710 10.530330 7.377810 28 C 6.126835 8.530622 7.910374 11.865959 8.755128 29 C 6.576015 8.989336 8.553931 12.910050 9.549222 30 C 5.870151 8.219093 7.962902 12.722840 9.093086 31 C 4.531460 6.861650 6.611898 11.479224 7.764551 32 H 6.785717 7.984624 7.082772 8.880390 7.163818 33 H 5.739850 7.647301 7.230532 11.274135 8.085514 34 H 2.440575 4.189888 3.175286 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401501 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899744 7.145537 6.290540 9.775026 6.920300 42 H 7.639172 10.054605 9.629457 13.928010 10.619020 43 H 6.510930 8.775451 8.659522 13.611423 9.864672 44 H 3.387558 5.160652 5.010421 9.858813 6.122909 45 H 2.569593 3.956141 3.547219 8.105848 4.479181 46 H 2.769332 4.791461 4.198192 8.597390 5.102183 47 H 2.685131 4.464747 4.392198 9.447985 5.588151 48 H 3.436934 5.698753 5.407205 10.257773 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070829 9.025834 7.925224 6.718580 27 C 8.702356 9.609272 9.365980 8.151928 7.069589 28 C 10.082458 10.990685 10.724889 9.489884 8.430602 29 C 10.839064 11.846245 11.706686 10.527061 9.387250 30 C 10.316604 11.422691 11.445182 10.360498 9.133004 31 C 8.963089 10.091950 10.173921 9.140494 7.882357 32 H 7.932023 8.370549 8.093636 7.335643 6.839901 33 H 9.088247 10.046393 10.106996 9.216745 8.168248 34 H 5.105098 5.995793 5.839287 4.726786 3.539099 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929237 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263758 9.056429 8.681527 7.414565 6.433125 42 H 11.915778 12.912220 12.744277 11.544222 10.425864 43 H 11.040890 12.199059 12.305121 11.267112 10.007128 44 H 7.076807 8.229015 8.539959 7.771959 6.543469 45 H 5.409921 6.503096 6.797959 6.086246 4.904926 46 H 6.455298 7.445005 7.325336 6.172306 4.940643 47 H 6.782596 7.941483 8.097277 7.135708 5.821653 48 H 7.837344 8.942424 8.944952 7.838026 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626316 5.613476 6.430396 7.190256 7.201235 33 H 3.165531 3.688716 4.093372 4.082904 3.606004 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308994 8.318914 9.601050 10.029753 9.215690 37 H 8.331538 9.142544 10.508413 11.151103 10.504486 38 H 10.046121 10.630315 12.013478 12.839006 12.368968 39 H 8.149186 8.191935 9.477358 10.607105 10.581923 40 H 5.904986 6.139351 7.478308 8.484645 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920360 4.975480 4.040180 45 H 3.461002 4.488554 5.708032 6.129183 5.423437 46 H 3.319640 3.649066 4.727846 5.433580 5.217390 47 H 4.007876 4.724283 5.633888 5.957077 5.405070 48 H 2.671969 3.194761 3.927381 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466834 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023623 4.981168 0.000000 35 H 2.827907 7.126652 4.780194 3.483849 0.000000 36 H 7.860916 8.795533 8.574465 5.230536 5.211482 37 H 9.129061 8.393142 9.261688 5.632883 6.806448 38 H 11.022801 9.123243 10.880930 7.017998 8.931544 39 H 9.437728 7.382167 9.493411 5.012825 8.081813 40 H 7.130761 6.479320 7.590639 2.756805 5.632943 41 H 3.363415 5.279287 4.251893 3.182750 4.521278 42 H 3.383811 7.968621 4.847252 6.933354 6.052418 43 H 2.132497 7.987021 4.103281 6.554115 4.562708 44 H 2.800017 5.158783 2.677957 3.644744 2.561296 45 H 4.098949 4.602357 3.784044 2.559301 3.028776 46 H 4.242227 7.415054 6.258992 2.653793 3.060115 47 H 4.428845 8.596128 6.840313 3.881968 2.514162 48 H 3.069509 7.887978 5.750329 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292300 4.950951 2.470217 0.000000 41 H 8.221486 8.815218 10.099834 7.351944 5.456924 42 H 11.091021 12.233358 13.910170 11.583259 9.503003 43 H 9.723187 11.144956 13.113464 11.541369 9.239342 44 H 6.056311 7.087369 9.032855 8.286833 6.107800 45 H 4.864607 5.513146 7.318930 6.656115 4.598735 46 H 5.799015 6.885485 8.468976 6.399575 4.061882 47 H 5.351712 6.963012 8.869600 7.555400 5.164419 48 H 6.691916 8.110869 9.929648 8.105678 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513878 0.000000 45 H 4.571386 7.186943 6.069498 1.770132 0.000000 46 H 3.490848 6.387299 6.050753 4.763300 4.411551 47 H 4.893551 6.870189 5.983267 4.909135 4.829104 48 H 3.557948 5.131630 4.544970 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518087543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 60. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 760. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000030 0.000000701 0.000000282 2 9 0.000000359 0.000001127 0.000000654 3 9 -0.000000344 0.000000397 -0.000000081 4 8 -0.000000132 -0.000000034 -0.000000140 5 7 0.000000828 -0.000000150 0.000000164 6 7 0.000000773 -0.000000629 0.000000376 7 7 0.000000956 -0.000000605 0.000000288 8 7 -0.000000192 0.000000090 -0.000000172 9 7 -0.000000456 -0.000002118 -0.000001109 10 6 0.000000907 -0.000000777 0.000000302 11 6 0.000000838 0.000000139 0.000000696 12 6 0.000000443 0.000000150 0.000000362 13 6 0.000000025 0.000000244 0.000000157 14 6 -0.000000180 0.000000687 0.000000151 15 6 -0.000000626 0.000000823 -0.000000055 16 6 -0.000000120 0.000000422 0.000000047 17 6 -0.000000084 0.000000256 0.000000003 18 6 -0.000000217 -0.000000097 -0.000000002 19 6 -0.000000462 -0.000001743 -0.000000998 20 6 -0.000000220 -0.000000503 -0.000000368 21 6 -0.000000104 -0.000000707 -0.000000315 22 6 -0.000000176 -0.000001093 -0.000000531 23 6 -0.000000332 -0.000001350 -0.000000743 24 6 -0.000000474 -0.000001170 -0.000000753 25 6 -0.000000418 -0.000000732 -0.000000566 26 6 0.000000020 0.000000588 0.000000243 27 6 -0.000000157 0.000000385 0.000000043 28 6 -0.000000213 0.000000591 0.000000119 29 6 -0.000000033 0.000000959 0.000000361 30 6 0.000000150 0.000001137 0.000000543 31 6 0.000000162 0.000000924 0.000000454 32 1 0.000001005 -0.000001148 0.000000183 33 1 0.000000959 0.000000169 0.000000733 34 1 -0.000000158 -0.000000143 -0.000000159 35 1 -0.000000008 0.000000929 0.000000376 36 1 -0.000000047 0.000000250 0.000000065 37 1 0.000000067 -0.000000516 -0.000000157 38 1 -0.000000060 -0.000001233 -0.000000523 39 1 -0.000000645 -0.000001347 -0.000000947 40 1 -0.000000525 -0.000000622 -0.000000584 41 1 -0.000000289 0.000000081 -0.000000150 42 1 -0.000000057 0.000001105 0.000000398 43 1 0.000000279 0.000001427 0.000000737 44 1 0.000000646 0.000000456 0.000000594 45 1 0.000000503 0.000000062 0.000000369 46 1 -0.000000762 0.000000552 -0.000000266 47 1 -0.000000757 0.000001047 -0.000000074 48 1 -0.000000644 0.000001019 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000031 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.36D-11 DEPred=-4.43D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.94547684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.037422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926425 6.673673 2 9 0 -1.989186 10.819258 2.821691 3 9 0 2.367811 9.375958 -0.054686 4 8 0 1.084457 8.418375 4.470081 5 7 0 1.125832 11.197553 5.089224 6 7 0 2.143359 10.918530 5.935415 7 7 0 2.702019 12.623214 4.566713 8 7 0 -0.492368 7.381517 6.489989 9 7 0 3.769348 4.254695 11.990055 10 6 0 3.060314 11.796707 5.583430 11 6 0 1.480097 12.213172 4.284129 12 6 0 -0.101811 10.427953 5.115952 13 6 0 -0.055074 9.191354 4.179760 14 6 0 -1.351210 8.339297 4.373916 15 6 0 -1.369019 7.117977 3.443994 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193867 7.228645 8.034173 18 6 0 -0.874553 7.012710 7.765494 19 6 0 2.985409 4.722488 11.278580 20 6 0 0.121004 6.429782 8.682259 21 6 0 -0.114481 6.371307 10.060173 22 6 0 0.818210 5.809997 10.914140 23 6 0 2.013890 5.301821 10.397223 24 6 0 2.264415 5.361851 9.023744 25 6 0 1.322471 5.922337 8.177962 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179053 9.294858 1.966309 28 6 0 1.283541 9.734260 0.658467 29 6 0 0.320779 10.524759 0.057937 30 6 0 -0.791020 10.885645 0.808396 31 6 0 -0.892833 10.445731 2.114721 32 1 0 4.018905 11.848097 6.080577 33 1 0 0.824956 12.618493 3.526690 34 1 0 0.912618 7.973318 5.323015 35 1 0 -2.207694 8.974840 4.140722 36 1 0 -2.744135 7.002846 8.934781 37 1 0 -1.027575 6.782062 10.475292 38 1 0 0.628866 5.770774 11.980388 39 1 0 3.191687 4.967667 8.624577 40 1 0 1.511231 5.963511 7.112513 41 1 0 1.954040 8.677388 2.399041 42 1 0 0.441162 10.847256 -0.969012 43 1 0 -1.579465 11.502616 0.394526 44 1 0 -0.929758 11.081036 4.841466 45 1 0 -0.239948 10.104688 6.146945 46 1 0 -0.486922 6.499187 3.616896 47 1 0 -2.260029 6.514183 3.627459 48 1 0 -1.377306 7.427938 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917740 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647803 4.234231 4.799737 0.000000 5 N 5.482051 3.871453 5.596474 2.847610 0.000000 6 N 5.977198 5.175235 6.189605 3.085329 1.352499 7 N 7.665681 5.320410 5.658065 4.506276 2.188582 8 N 2.551362 5.245468 7.415605 2.764323 4.375254 9 N 9.342020 12.661480 13.163108 9.005269 10.139670 10 C 7.254651 5.837812 6.174782 4.068991 2.084573 11 C 6.630347 4.014679 5.259576 3.819895 1.343563 12 C 4.117898 2.996487 5.825909 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407236 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697770 3.804123 5.594921 2.960309 5.057074 16 C 1.734565 4.218178 7.165837 2.938725 4.277946 17 C 1.718386 6.332801 9.531501 4.986544 5.953601 18 C 2.540037 6.338249 8.789373 4.083303 5.355079 19 C 8.187407 11.551458 12.266994 7.976770 9.148368 20 C 3.984808 7.620148 9.490116 4.756594 6.054025 21 C 4.699680 8.700254 10.839746 6.072650 7.038563 22 C 6.072287 9.922797 11.637547 6.957041 7.940406 23 C 6.758193 10.190948 11.223469 6.760752 7.982679 24 C 6.291555 9.292033 9.926814 5.609856 7.129673 25 C 4.977351 7.977252 8.988700 4.476074 6.116116 26 C 5.273590 2.369995 3.620765 2.360584 3.012922 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590284 4.070320 1.346332 4.037275 4.668801 29 C 7.835930 3.614001 2.350057 4.948441 5.139514 30 C 6.923995 2.343793 3.605867 4.797163 4.700755 31 C 5.610634 1.356952 4.059869 3.683418 3.672589 32 H 8.042955 6.912019 6.817553 4.792461 3.126637 33 H 6.810442 3.413747 5.071557 4.312577 2.133332 34 H 4.118742 4.772469 5.744967 0.977292 3.239724 35 H 2.847546 2.278040 6.220738 3.355054 4.117342 36 H 2.453638 7.246021 10.610098 6.049412 6.881899 37 H 4.423388 8.706392 11.363863 6.572729 7.289956 38 H 6.768910 10.780683 12.683229 7.976344 8.785502 39 H 7.115219 9.734272 9.769412 5.797210 7.455063 40 H 4.919305 7.364941 7.984189 3.631934 5.624716 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106857 43 H 7.360229 2.554600 4.506157 5.763608 5.426959 44 H 4.183801 2.295736 6.144392 3.359279 2.073744 45 H 3.538313 3.824625 6.766955 2.722054 2.044134 46 H 4.193659 4.642431 5.468623 2.623059 5.181059 47 H 3.433577 4.388199 6.569996 3.939739 5.961105 48 H 4.592877 3.472057 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432611 0.000000 9 N 9.149273 11.237317 7.628234 0.000000 10 C 1.317533 1.358382 5.739103 9.921165 0.000000 11 C 2.200627 1.319500 5.665803 11.311910 2.087752 12 C 2.439872 3.603095 3.364712 10.017399 3.477220 13 C 3.301299 4.419158 2.967136 9.999875 4.296952 14 C 4.615489 5.900660 2.476433 10.045380 5.733948 15 C 5.743534 6.938406 3.180575 10.374794 6.788718 16 C 4.729651 6.442597 1.300667 8.885578 5.999328 17 C 6.068902 8.068107 2.302819 7.749407 7.381040 18 C 5.264258 7.382535 1.381664 6.857067 6.567435 19 C 8.224926 10.370677 6.488141 1.157405 9.082121 20 C 5.637724 7.871337 2.467401 5.383580 6.859021 21 C 6.541309 8.786189 3.729549 4.825828 7.717223 22 C 7.255401 9.500447 4.874464 3.505107 8.323713 23 C 7.174393 9.384624 5.086545 2.591374 8.151758 24 C 6.358390 8.531355 4.254270 3.505655 7.340068 25 C 5.537583 7.736021 2.876125 4.827037 6.652813 26 C 4.022999 4.375545 4.426774 11.337372 4.657858 27 C 4.395452 4.489931 5.188276 11.514701 4.783508 28 C 5.476126 5.062857 6.534210 12.830033 5.627243 29 C 6.166166 5.513880 7.205031 13.913366 6.297140 30 C 5.907452 5.417141 6.681962 13.776645 6.201916 31 C 4.903030 4.865867 5.356561 12.553368 5.429958 32 H 2.098294 2.150995 6.361567 9.625173 1.081061 33 H 3.229553 2.145934 6.159740 12.257695 3.146797 34 H 3.250236 5.039393 1.919907 8.150980 4.393031 35 H 5.092201 6.131670 3.316636 10.936947 6.147865 36 H 6.943802 8.962653 3.345273 7.701460 8.240406 37 H 6.911995 9.107153 4.065517 5.629614 8.110969 38 H 8.082994 10.306137 5.830621 3.487293 9.118382 39 H 6.613876 8.678331 4.894425 3.488332 7.476739 40 H 5.131994 7.228466 2.532329 5.639996 6.226069 41 H 4.191002 4.563751 4.939640 10.716487 4.592856 42 H 7.111516 6.237768 8.277652 14.915632 7.120106 43 H 6.700897 6.082269 7.437736 14.683271 6.966977 44 H 3.266065 3.955200 4.073743 10.944535 4.121088 45 H 2.527299 4.182735 2.756276 9.189059 3.751294 46 H 5.641321 6.969592 3.005528 9.657296 6.671871 47 H 6.641895 7.926183 3.474331 10.554226 7.748351 48 H 6.090518 6.952424 4.187089 11.338866 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976853 2.526393 1.506938 2.481673 17 C 7.239224 4.809188 4.825263 3.916772 4.665015 18 C 6.686485 4.391024 4.274988 3.672851 4.350970 19 C 10.358507 8.947696 8.922363 8.919752 9.277939 20 C 7.391771 5.362235 5.284863 4.937153 5.489371 21 C 8.368558 6.395457 6.521921 6.142964 6.775338 22 C 9.240984 7.469334 7.586045 7.340182 7.892899 23 C 9.242382 7.658019 7.620100 7.538593 7.942914 24 C 8.367778 6.821676 6.596158 6.599912 6.886177 25 C 7.400094 5.630725 5.345065 5.240327 5.575313 26 C 3.313170 2.515603 1.525463 2.537329 2.997995 27 C 3.738914 3.583959 2.536365 3.621035 3.662654 28 C 4.396483 4.719065 3.806066 4.763653 4.651900 29 C 4.696324 5.076560 4.348408 5.118541 5.091853 30 C 4.359017 4.386289 3.844260 4.417084 4.634197 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637960 7.639066 33 H 1.080374 2.860614 3.598088 4.874937 5.922503 34 H 4.402009 2.664053 1.930563 2.481864 3.077043 35 H 4.909905 2.738130 2.163833 1.091722 2.153310 36 H 8.162120 5.770329 5.884798 4.952559 5.661532 37 H 8.609058 6.547679 6.810593 6.305277 7.047593 38 H 10.072809 8.327286 8.545054 8.269004 8.869978 39 H 8.617794 7.278208 6.938111 7.076293 7.229268 40 H 6.859956 5.149700 4.633932 4.619291 4.804859 41 H 4.034842 3.830483 2.733433 3.865115 3.816597 42 H 5.526355 6.123513 5.431217 6.168414 6.054660 43 H 4.999483 5.062630 4.689744 5.088638 5.344960 44 H 2.720250 1.089659 2.184909 2.813069 4.225128 45 H 3.297627 1.089279 2.176735 2.737726 4.183442 46 H 6.079802 4.222639 2.784075 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767349 27 C 4.877297 7.243259 6.561710 10.530332 7.377812 28 C 6.126836 8.530622 7.910375 11.865961 8.755130 29 C 6.576015 8.989336 8.553931 12.910052 9.549223 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479224 7.764551 32 H 6.785724 7.984636 7.082785 8.880409 7.163834 33 H 5.739849 7.647298 7.230532 11.274141 8.085516 34 H 2.440576 4.189889 3.175288 7.094584 3.780698 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673274 3.401500 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290541 9.775028 6.920301 42 H 7.639172 10.054605 9.629457 13.928011 10.619021 43 H 6.510930 8.775451 8.659522 13.611424 9.864672 44 H 3.387554 5.160646 5.010416 9.858809 6.122904 45 H 2.569595 3.956142 3.547218 8.105843 4.479178 46 H 2.769332 4.791462 4.198193 8.597392 5.102184 47 H 2.685131 4.464747 4.392199 9.447987 5.588152 48 H 3.436934 5.698753 5.407206 10.257774 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025835 7.925224 6.718580 27 C 8.702357 9.609274 9.365981 8.151929 7.069590 28 C 10.082460 10.990687 10.724891 9.489886 8.430603 29 C 10.839066 11.846247 11.706688 10.527062 9.387251 30 C 10.316605 11.422692 11.445183 10.360499 9.133005 31 C 8.963089 10.091951 10.173921 9.140495 7.882357 32 H 7.932043 8.370570 8.093655 7.335657 6.839913 33 H 9.088249 10.046396 10.107001 9.216751 8.168253 34 H 5.105100 5.995795 5.839288 4.726787 3.539099 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929237 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263760 9.056431 8.681529 7.414567 6.433126 42 H 11.915779 12.912221 12.744278 11.544223 10.425865 43 H 11.040890 12.199059 12.305121 11.267112 10.007128 44 H 7.076803 8.229011 8.539955 7.771954 6.543464 45 H 5.409920 6.503093 6.797954 6.086240 4.904921 46 H 6.455299 7.445006 7.325338 6.172308 4.940645 47 H 6.782596 7.941484 8.097279 7.135710 5.821655 48 H 7.837344 8.942425 8.944954 7.838028 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613465 6.430380 7.190240 7.201221 33 H 3.165538 3.688729 4.093385 4.082911 3.606004 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308994 8.318914 9.601051 10.029752 9.215689 37 H 8.331539 9.142546 10.508415 11.151104 10.504487 38 H 10.046122 10.630318 12.013480 12.839008 12.368969 39 H 8.149186 8.191936 9.477359 10.607106 10.581924 40 H 5.904985 6.139351 7.478309 8.484645 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920363 4.975483 4.040183 45 H 3.461002 4.488553 5.708031 6.129183 5.423438 46 H 3.319641 3.649067 4.727848 5.433581 5.217391 47 H 4.007876 4.724284 5.633888 5.957078 5.405070 48 H 2.671969 3.194762 3.927382 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466824 0.000000 33 H 3.108915 4.161388 0.000000 34 H 4.434594 5.023628 4.981177 0.000000 35 H 2.827907 7.126652 4.780189 3.483850 0.000000 36 H 7.860916 8.795548 8.574460 5.230537 5.211481 37 H 9.129062 8.393164 9.261688 5.632886 6.806448 38 H 11.022802 9.123267 10.880933 7.018001 8.931544 39 H 9.437728 7.382177 9.493419 5.012824 8.081813 40 H 7.130760 6.479327 7.590645 2.756804 5.632943 41 H 3.363415 5.279277 4.251909 3.182749 4.521278 42 H 3.383811 7.968602 4.847259 6.933354 6.052418 43 H 2.132497 7.987007 4.103277 6.554115 4.562709 44 H 2.800020 5.158783 2.677953 3.644743 2.561293 45 H 4.098950 4.602359 3.784041 2.559299 3.028780 46 H 4.242228 7.415055 6.258999 2.653792 3.060115 47 H 4.428845 8.596130 6.840314 3.881968 2.514162 48 H 3.069510 7.887974 5.750333 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744367 4.292300 4.950951 2.470217 0.000000 41 H 8.221486 8.815221 10.099836 7.351945 5.456925 42 H 11.091020 12.233360 13.910171 11.583260 9.503003 43 H 9.723186 11.144957 13.113464 11.541369 9.239342 44 H 6.056305 7.087365 9.032851 8.286828 6.107794 45 H 4.864608 5.513147 7.318928 6.656108 4.598729 46 H 5.799016 6.885486 8.468976 6.399577 4.061884 47 H 5.351712 6.963011 8.869600 7.555403 5.164422 48 H 6.691916 8.110869 9.929648 8.105680 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974590 4.513881 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490849 6.387300 6.050754 4.763299 4.411551 47 H 4.893551 6.870190 5.983267 4.909133 4.829106 48 H 3.557948 5.131631 4.544971 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516707045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2960 2784. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 0.000000675 0.000000271 2 9 0.000000370 0.000001100 0.000000673 3 9 -0.000000359 0.000000403 -0.000000071 4 8 -0.000000096 -0.000000044 -0.000000064 5 7 0.000000609 0.000000175 0.000000296 6 7 0.000000892 -0.000000682 0.000000443 7 7 0.000000716 -0.000000487 0.000000458 8 7 -0.000000132 0.000000081 -0.000000245 9 7 -0.000000440 -0.000002122 -0.000001114 10 6 0.000000953 -0.000000799 0.000000333 11 6 0.000001171 -0.000000232 0.000000228 12 6 0.000000362 0.000000127 0.000000386 13 6 0.000000027 0.000000243 0.000000148 14 6 -0.000000156 0.000000693 0.000000194 15 6 -0.000000623 0.000000837 -0.000000055 16 6 -0.000000248 0.000000499 0.000000007 17 6 -0.000000129 0.000000275 0.000000003 18 6 -0.000000267 -0.000000114 0.000000088 19 6 -0.000000532 -0.000001706 -0.000001041 20 6 -0.000000211 -0.000000511 -0.000000348 21 6 -0.000000098 -0.000000681 -0.000000282 22 6 -0.000000112 -0.000001101 -0.000000570 23 6 -0.000000309 -0.000001362 -0.000000728 24 6 -0.000000499 -0.000001183 -0.000000690 25 6 -0.000000386 -0.000000783 -0.000000574 26 6 -0.000000019 0.000000603 0.000000215 27 6 -0.000000133 0.000000376 0.000000038 28 6 -0.000000201 0.000000596 0.000000099 29 6 -0.000000038 0.000000953 0.000000354 30 6 0.000000155 0.000001117 0.000000558 31 6 0.000000154 0.000000952 0.000000450 32 1 0.000000991 -0.000001119 0.000000223 33 1 0.000001000 0.000000127 0.000000716 34 1 -0.000000159 -0.000000127 -0.000000164 35 1 -0.000000010 0.000000938 0.000000363 36 1 -0.000000029 0.000000244 0.000000062 37 1 0.000000070 -0.000000497 -0.000000162 38 1 -0.000000058 -0.000001217 -0.000000522 39 1 -0.000000659 -0.000001356 -0.000000953 40 1 -0.000000533 -0.000000628 -0.000000605 41 1 -0.000000293 0.000000095 -0.000000146 42 1 -0.000000058 0.000001101 0.000000399 43 1 0.000000275 0.000001418 0.000000736 44 1 0.000000625 0.000000484 0.000000570 45 1 0.000000506 0.000000026 0.000000374 46 1 -0.000000759 0.000000553 -0.000000268 47 1 -0.000000753 0.000001048 -0.000000071 48 1 -0.000000639 0.000001012 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000619 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 0.000000064 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.18D-11 DEPred=-4.04D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-8.43373598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 0.00000 0.00000 0.00001 0.00001 1.27113 D6 -0.83632 0.00000 0.00000 0.00001 0.00001 -0.83630 D7 -2.93514 -0.00000 0.00000 0.00001 0.00001 -2.93513 D8 0.00094 0.00000 0.00000 0.00001 0.00001 0.00094 D9 3.11825 0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 0.00000 -0.00001 -0.00001 -0.00150 D11 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03453 -0.00000 0.00000 0.00001 0.00001 0.03453 D14 -1.55921 -0.00000 0.00000 -0.00004 -0.00004 -1.55925 D15 2.58163 -0.00000 0.00000 -0.00005 -0.00005 2.58158 D16 0.54201 -0.00000 0.00000 -0.00005 -0.00005 0.54196 D17 1.55272 -0.00000 0.00000 -0.00006 -0.00006 1.55266 D18 -0.58963 -0.00000 0.00000 -0.00006 -0.00006 -0.58969 D19 -2.62925 -0.00000 0.00000 -0.00006 -0.00006 -2.62931 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D26 -0.00744 0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01303 -0.00000 0.00000 -0.00000 -0.00000 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92709 -0.00000 0.00000 -0.00003 -0.00003 0.92706 D31 3.04217 -0.00000 0.00000 -0.00003 -0.00003 3.04215 D32 -1.12243 -0.00000 0.00000 -0.00003 -0.00003 -1.12245 D33 3.05284 -0.00000 0.00000 -0.00002 -0.00002 3.05282 D34 -1.11526 -0.00000 0.00000 -0.00002 -0.00002 -1.11528 D35 1.00333 -0.00000 0.00000 -0.00002 -0.00002 1.00331 D36 -1.14006 -0.00000 0.00000 -0.00002 -0.00002 -1.14008 D37 0.97503 -0.00000 0.00000 -0.00002 -0.00002 0.97501 D38 3.09362 -0.00000 0.00000 -0.00002 -0.00002 3.09360 D39 -1.05514 -0.00000 0.00000 -0.00001 -0.00001 -1.05515 D40 1.07474 -0.00000 0.00000 -0.00001 -0.00001 1.07473 D41 3.14017 -0.00000 0.00000 -0.00001 -0.00001 3.14017 D42 3.11858 -0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 -0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 -0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 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0.00000 0.00000 0.00000 0.00710 D84 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D85 0.00657 -0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11766 -0.00000 0.00000 0.00000 0.00000 -3.11765 D88 0.01492 -0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D92 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13390 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D100 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.833234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926440 6.673681 2 9 0 -1.989204 10.819244 2.821672 3 9 0 2.367817 9.375963 -0.054677 4 8 0 1.084454 8.418402 4.470093 5 7 0 1.125817 11.197561 5.089237 6 7 0 2.143299 10.918564 5.935490 7 7 0 2.702049 12.623173 4.566734 8 7 0 -0.492368 7.381522 6.489987 9 7 0 3.769360 4.254676 11.990027 10 6 0 3.060283 11.796712 5.583509 11 6 0 1.480137 12.213133 4.284107 12 6 0 -0.101835 10.427973 5.115942 13 6 0 -0.055084 9.191367 4.179760 14 6 0 -1.351213 8.339299 4.373915 15 6 0 -1.369008 7.117976 3.443999 16 6 0 -1.478383 7.879597 5.803378 17 6 0 -2.193861 7.228659 8.034179 18 6 0 -0.874549 7.012719 7.765494 19 6 0 2.985420 4.722474 11.278557 20 6 0 0.121010 6.429786 8.682253 21 6 0 -0.114457 6.371334 10.060172 22 6 0 0.818235 5.810018 10.914133 23 6 0 2.013899 5.301814 10.397206 24 6 0 2.264406 5.361820 9.023723 25 6 0 1.322461 5.922313 8.177946 26 6 0 0.069878 9.649346 2.730043 27 6 0 1.179052 9.294866 1.966313 28 6 0 1.283542 9.734261 0.658469 29 6 0 0.320776 10.524748 0.057930 30 6 0 -0.791029 10.885630 0.808382 31 6 0 -0.892844 10.445722 2.114709 32 1 0 4.018850 11.848113 6.080701 33 1 0 0.825041 12.618424 3.526615 34 1 0 0.912612 7.973341 5.323024 35 1 0 -2.207701 8.974835 4.140717 36 1 0 -2.744125 7.002862 8.934790 37 1 0 -1.027537 6.782112 10.475297 38 1 0 0.628906 5.770813 11.980384 39 1 0 3.191666 4.967615 8.624549 40 1 0 1.511207 5.963470 7.112494 41 1 0 1.954042 8.677405 2.399053 42 1 0 0.441161 10.847240 -0.969020 43 1 0 -1.579478 11.502591 0.394504 44 1 0 -0.929772 11.081059 4.841436 45 1 0 -0.239993 10.104716 6.146935 46 1 0 -0.486906 6.499195 3.616905 47 1 0 -2.260013 6.514174 3.627464 48 1 0 -1.377296 7.427933 2.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917740 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647797 4.234230 4.799739 0.000000 5 N 5.482032 3.871476 5.596484 2.847591 0.000000 6 N 5.977145 5.175260 6.189680 3.085344 1.352499 7 N 7.665664 5.320457 5.658049 4.506224 2.188581 8 N 2.551361 5.245472 7.415598 2.764319 4.375246 9 N 9.342020 12.661490 13.163085 9.005261 10.139668 10 C 7.254607 5.837851 6.174842 4.068976 2.084573 11 C 6.630348 4.014720 5.259521 3.819834 1.343563 12 C 4.117889 2.996486 5.825908 2.421317 1.449175 13 C 4.045194 2.869705 4.882108 1.407236 2.499298 14 C 2.847117 2.994431 5.875227 2.438849 3.849289 15 C 3.697779 3.804118 5.594918 2.960313 5.057072 16 C 1.734565 4.218179 7.165834 2.938723 4.277937 17 C 1.718387 6.332804 9.531497 4.986537 5.953581 18 C 2.540037 6.338254 8.789365 4.083296 5.355065 19 C 8.187406 11.551467 12.266972 7.976763 9.148364 20 C 3.984808 7.620154 9.490103 4.756586 6.054014 21 C 4.699682 8.700256 10.839726 6.072632 7.038533 22 C 6.072289 9.922801 11.637524 6.957025 7.940381 23 C 6.758192 10.190956 11.223450 6.760744 7.982673 24 C 6.291553 9.292045 9.926801 5.609859 7.129687 25 C 4.977348 7.977263 8.988691 4.476079 6.116130 26 C 5.273588 2.369995 3.620764 2.360585 3.012934 27 C 6.427570 3.618454 2.346091 2.654440 3.657285 28 C 7.590285 4.070320 1.346331 4.037276 4.668814 29 C 7.835931 3.614001 2.350056 4.948442 5.139534 30 C 6.923997 2.343793 3.605867 4.797164 4.700779 31 C 5.610634 1.356952 4.059869 3.683418 3.672611 32 H 8.042897 6.912059 6.817647 4.792458 3.126637 33 H 6.810468 3.413791 5.071427 4.312497 2.133332 34 H 4.118733 4.772469 5.744967 0.977292 3.239708 35 H 2.847547 2.278040 6.220740 3.355055 4.117347 36 H 2.453639 7.246026 10.610094 6.049404 6.881877 37 H 4.423391 8.706389 11.363840 6.572704 7.289909 38 H 6.768913 10.780685 12.683203 7.976323 8.785467 39 H 7.115216 9.734288 9.769403 5.797221 7.455092 40 H 4.919300 7.364956 7.984187 3.631955 5.624750 41 H 6.569797 4.507247 2.584567 2.261078 3.778126 42 H 8.867535 4.502978 2.590885 5.991413 6.106878 43 H 7.360232 2.554600 4.506157 5.763608 5.426986 44 H 4.183816 2.295733 6.144378 3.359278 2.073747 45 H 3.538287 3.824612 6.766960 2.722060 2.044132 46 H 4.193668 4.642426 5.468616 2.623063 5.181050 47 H 3.433592 4.388196 6.569994 3.939743 5.961102 48 H 4.592885 3.472050 4.882121 3.366875 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445770 6.432582 0.000000 9 N 9.149256 11.237267 7.628232 0.000000 10 C 1.317533 1.358382 5.739071 9.921117 0.000000 11 C 2.200627 1.319500 5.665787 11.311886 2.087753 12 C 2.439870 3.603096 3.364726 10.017424 3.477219 13 C 3.301316 4.419143 2.967138 9.999878 4.296957 14 C 4.615489 5.900652 2.476431 10.045375 5.733944 15 C 5.743544 6.938389 3.180565 10.374773 6.788718 16 C 4.729625 6.442579 1.300667 8.885577 5.999301 17 C 6.068843 8.068079 2.302819 7.749407 7.380984 18 C 5.264214 7.382501 1.381664 6.857067 6.567385 19 C 8.224905 10.370628 6.488139 1.157405 9.082071 20 C 5.637684 7.871296 2.467401 5.383579 6.858967 21 C 6.541236 8.786129 3.729547 4.825828 7.717137 22 C 7.255337 9.500385 4.874462 3.505107 8.323631 23 C 7.174367 9.384576 5.086544 2.591374 8.151705 24 C 6.358400 8.531326 4.254271 3.505654 7.340049 25 C 5.537591 7.735997 2.876126 4.827037 6.652796 26 C 4.023044 4.375547 4.426773 11.337368 4.657894 27 C 4.395513 4.489915 5.188271 11.514688 4.783552 28 C 5.476195 5.062856 6.534205 12.830017 5.627302 29 C 6.166230 5.513906 7.205028 13.913355 6.297206 30 C 5.907505 5.417182 6.681961 13.776642 6.201977 31 C 4.903072 4.865899 5.356562 12.553370 5.430005 32 H 2.098294 2.150995 6.361528 9.625106 1.081061 33 H 3.229553 2.145934 6.159731 12.257677 3.146797 34 H 3.250238 5.039345 1.919901 8.150975 4.393007 35 H 5.092200 6.131681 3.316637 10.936947 6.147869 36 H 6.943734 8.962624 3.345273 7.701460 8.240342 37 H 6.911895 9.107082 4.065513 5.629615 8.110862 38 H 8.082912 10.306065 5.830618 3.487293 9.118282 39 H 6.613918 8.678316 4.894426 3.488331 7.476747 40 H 5.132040 7.228461 2.532331 5.639996 6.226086 41 H 4.191062 4.563709 4.939633 10.716468 4.592886 42 H 7.111584 6.237798 8.277649 14.915619 7.120178 43 H 6.700946 6.082325 7.437737 14.683272 6.967041 44 H 3.266057 3.955212 4.073772 10.944574 4.121089 45 H 2.527279 4.182736 2.756295 9.189102 3.751283 46 H 5.641333 6.969557 3.005517 9.657268 6.671864 47 H 6.641897 7.926169 3.474320 10.554200 7.748346 48 H 6.090542 6.952415 4.187081 11.338844 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.390997 1.551714 0.000000 14 C 4.799083 2.544427 1.563223 0.000000 15 C 5.897799 3.918826 2.562555 1.535152 0.000000 16 C 5.462651 2.976857 2.526392 1.506938 2.481672 17 C 7.239218 4.809189 4.825261 3.916773 4.665017 18 C 6.686472 4.391034 4.274988 3.672850 4.350964 19 C 10.358483 8.947720 8.922365 8.919747 9.277919 20 C 7.391753 5.362251 5.284864 4.937151 5.489359 21 C 8.368529 6.395459 6.521914 6.142961 6.775332 22 C 9.240954 7.469341 7.586039 7.340178 7.892889 23 C 9.242360 7.658041 7.620102 7.538590 7.942896 24 C 8.367766 6.821712 6.596168 6.599909 6.886153 25 C 7.400085 5.630761 5.345076 5.240325 5.575291 26 C 3.313148 2.515603 1.525463 2.537328 2.997992 27 C 3.738864 3.583959 2.536365 3.621035 3.662651 28 C 4.396443 4.719064 3.806066 4.763653 4.651897 29 C 4.696310 5.076558 4.348408 5.118541 5.091849 30 C 4.359029 4.386287 3.844260 4.417084 4.634193 31 C 3.668933 3.103773 2.557280 3.122680 3.614919 32 H 3.131462 4.464034 5.221955 6.637957 7.639072 33 H 1.080374 2.860618 3.598047 4.874926 5.922466 34 H 4.401962 2.664058 1.930564 2.481862 3.077040 35 H 4.909917 2.738129 2.163833 1.091722 2.153310 36 H 8.162118 5.770328 5.884795 4.952560 5.661535 37 H 8.609022 6.547665 6.810578 6.305273 7.047593 38 H 10.072773 8.327286 8.545044 8.269000 8.869971 39 H 8.617789 7.278254 6.938128 7.076291 7.229239 40 H 6.859958 5.149749 4.633953 4.619289 4.804829 41 H 4.034772 3.830483 2.733434 3.865114 3.816594 42 H 5.526344 6.123511 5.431216 6.168414 6.054656 43 H 4.999512 5.062628 4.689743 5.088638 5.344957 44 H 2.720270 1.089659 2.184910 2.813083 4.225137 45 H 3.297635 1.089279 2.176735 2.737718 4.183437 46 H 6.079762 4.222640 2.784074 2.169349 1.091280 47 H 6.848214 4.710746 3.511995 2.171219 1.091845 48 H 5.883996 4.244479 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027140 2.500932 3.716509 1.399115 22 C 5.973059 4.402204 3.771729 2.451988 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161041 3.753895 2.487158 3.717369 1.398334 26 C 3.869691 6.254446 5.761901 10.288418 6.767347 27 C 4.877295 7.243255 6.561704 10.530319 7.377804 28 C 6.126834 8.530620 7.910370 11.865946 8.755121 29 C 6.576015 8.989335 8.553928 12.910042 9.549218 30 C 5.870151 8.219095 7.962903 12.722839 9.093086 31 C 4.531460 6.861651 6.611899 11.479225 7.764552 32 H 6.785691 7.984561 7.082720 8.880339 7.163763 33 H 5.739852 7.647318 7.230535 11.274124 8.085512 34 H 2.440571 4.189879 3.175279 7.094578 3.780690 35 H 2.120352 4.267127 4.331998 9.797951 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820224 2.742038 2.723898 4.581611 2.158310 38 H 6.858793 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673274 3.401500 40 H 3.784571 4.022156 2.686850 4.590148 2.148079 41 H 4.899741 7.145531 6.290532 9.775010 6.920289 42 H 7.639171 10.054604 9.629454 13.928000 10.619015 43 H 6.510931 8.775454 8.659525 13.611425 9.864674 44 H 3.387576 5.160670 5.010445 9.858847 6.122938 45 H 2.569590 3.956134 3.547230 8.105885 4.479204 46 H 2.769332 4.791463 4.198185 8.597366 5.102169 47 H 2.685131 4.464751 4.392192 9.447962 5.588138 48 H 3.436934 5.698755 5.407201 10.257754 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031820 9.070821 9.025832 7.925227 6.718585 27 C 8.702342 9.609258 9.365970 8.151924 7.069587 28 C 10.082445 10.990671 10.724878 9.489879 8.430599 29 C 10.839055 11.846235 11.706679 10.527058 9.387249 30 C 10.316600 11.422687 11.445181 10.360501 9.133008 31 C 8.963086 10.091948 10.173923 9.140501 7.882363 32 H 7.931931 8.370459 8.093583 7.335629 6.839888 33 H 9.088243 10.046386 10.106988 9.216739 8.168245 34 H 5.105083 5.995780 5.839282 4.726791 3.539106 35 H 6.797046 8.065453 8.393846 7.543034 6.170831 36 H 2.929243 4.246303 5.260325 5.271272 4.275221 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082824 41 H 8.263740 9.056410 8.681512 7.414558 6.433120 42 H 11.915768 12.912209 12.744268 11.544218 10.425862 43 H 11.040888 12.199058 12.305123 11.267117 10.007134 44 H 7.076826 8.229038 8.539992 7.772001 6.543510 45 H 5.409928 6.503111 6.797993 6.086295 4.904974 46 H 6.455289 7.444991 7.325314 6.172278 4.940617 47 H 6.782592 7.941474 8.097256 7.135678 5.821624 48 H 7.837338 8.942414 8.944936 7.838005 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374710 2.713572 2.389448 1.382164 32 H 5.626355 5.613530 6.430466 7.190328 7.201296 33 H 3.165474 3.688619 4.093273 4.082834 3.605974 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037393 4.989144 5.046243 4.094209 36 H 7.308992 8.318910 9.601048 10.029753 9.215692 37 H 8.331525 9.142526 10.508396 11.151090 10.504478 38 H 10.046110 10.630298 12.013460 12.838993 12.368961 39 H 8.149194 8.191936 9.477356 10.607106 10.581929 40 H 5.904997 6.139357 7.478311 8.484649 8.322847 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739906 3.987976 4.920349 4.975468 4.040169 45 H 3.461001 4.488557 5.708034 6.129181 5.423432 46 H 3.319636 3.649061 4.727841 5.433575 5.217385 47 H 4.007874 4.724281 5.633886 5.957075 5.405068 48 H 2.671966 3.194760 3.927379 4.236564 3.850386 31 32 33 34 35 31 C 0.000000 32 H 6.466880 0.000000 33 H 3.108897 4.161389 0.000000 34 H 4.434594 5.023609 4.981120 0.000000 35 H 2.827908 7.126655 4.780208 3.483848 0.000000 36 H 7.860918 8.795460 8.574488 5.230527 5.211484 37 H 9.129053 8.393025 9.261683 5.632861 6.806448 38 H 11.022796 9.123133 10.880922 7.017981 8.931544 39 H 9.437738 7.382185 9.493405 5.012838 8.081814 40 H 7.130772 6.479344 7.590637 2.756828 5.632944 41 H 3.363415 5.279333 4.251785 3.182749 4.521279 42 H 3.383811 7.968700 4.847184 6.933353 6.052420 43 H 2.132497 7.987083 4.103280 6.554115 4.562710 44 H 2.800009 5.158780 2.677987 3.644753 2.561307 45 H 4.098944 4.602344 3.784059 2.559314 3.028765 46 H 4.242223 7.415056 6.258940 2.653790 3.060115 47 H 4.428843 8.596127 6.840292 3.881964 2.514163 48 H 3.069505 7.887998 5.750289 3.754780 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708602 2.455976 0.000000 39 H 6.282682 4.951701 4.298197 0.000000 40 H 4.744359 4.292300 4.950952 2.470218 0.000000 41 H 8.221479 8.815196 10.099810 7.351942 5.456929 42 H 11.091021 12.233346 13.910156 11.583257 9.503004 43 H 9.723191 11.144952 13.113461 11.541376 9.239350 44 H 6.056329 7.087376 9.032872 8.286881 6.107848 45 H 4.864598 5.513134 7.318937 6.656175 4.598796 46 H 5.799018 6.885482 8.468964 6.399541 4.061847 47 H 5.351718 6.963017 8.869595 7.555363 5.164379 48 H 6.691919 8.110868 9.929640 8.105652 5.719870 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974574 4.513868 0.000000 45 H 4.571392 7.186942 6.069492 1.770133 0.000000 46 H 3.490844 6.387294 6.050748 4.763306 4.411553 47 H 4.893549 6.870187 5.983265 4.909146 4.829100 48 H 3.557948 5.131627 4.544966 4.417828 4.744998 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299096 0.0724518 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523788233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1283 220. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000357 0.000000764 0.000000328 2 9 0.000000363 0.000001138 0.000000634 3 9 -0.000000225 0.000000363 -0.000000154 4 8 -0.000000118 -0.000000076 -0.000000232 5 7 0.000000817 -0.000000752 0.000000395 6 7 0.000000513 -0.000000369 0.000000090 7 7 0.000001563 -0.000000357 0.000000508 8 7 -0.000000444 0.000000146 -0.000000036 9 7 -0.000000449 -0.000002102 -0.000001104 10 6 0.000000838 -0.000000850 0.000000054 11 6 0.000000515 -0.000000035 0.000001046 12 6 0.000000674 0.000000273 0.000000371 13 6 -0.000000016 0.000000359 0.000000221 14 6 -0.000000174 0.000000783 0.000000056 15 6 -0.000000693 0.000000780 -0.000000078 16 6 0.000000408 0.000000158 0.000000244 17 6 0.000000094 0.000000231 -0.000000029 18 6 -0.000000122 -0.000000083 -0.000000170 19 6 -0.000000395 -0.000001822 -0.000000912 20 6 -0.000000281 -0.000000441 -0.000000502 21 6 -0.000000114 -0.000000729 -0.000000344 22 6 -0.000000299 -0.000001039 -0.000000437 23 6 -0.000000321 -0.000001339 -0.000000764 24 6 -0.000000456 -0.000001159 -0.000000889 25 6 -0.000000454 -0.000000665 -0.000000574 26 6 0.000000057 0.000000577 0.000000255 27 6 -0.000000143 0.000000395 0.000000025 28 6 -0.000000354 0.000000629 0.000000247 29 6 -0.000000004 0.000000950 0.000000314 30 6 0.000000149 0.000001158 0.000000510 31 6 0.000000188 0.000000907 0.000000483 32 1 0.000000983 -0.000001157 0.000000140 33 1 0.000000807 0.000000293 0.000000565 34 1 -0.000000198 -0.000000186 -0.000000128 35 1 -0.000000010 0.000000951 0.000000385 36 1 -0.000000094 0.000000286 0.000000079 37 1 0.000000077 -0.000000546 -0.000000132 38 1 -0.000000068 -0.000001236 -0.000000510 39 1 -0.000000627 -0.000001346 -0.000000948 40 1 -0.000000510 -0.000000642 -0.000000508 41 1 -0.000000301 0.000000080 -0.000000174 42 1 -0.000000061 0.000001108 0.000000397 43 1 0.000000274 0.000001432 0.000000741 44 1 0.000000662 0.000000405 0.000000570 45 1 0.000000443 0.000000150 0.000000297 46 1 -0.000000739 0.000000549 -0.000000244 47 1 -0.000000746 0.000001053 -0.000000078 48 1 -0.000000655 0.000001012 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000089 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= 4.05D-11 DEPred=-3.83D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.52772113D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42320 0.57680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84682 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -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 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.759201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926428 6.673676 2 9 0 -1.989194 10.819253 2.821682 3 9 0 2.367813 9.375959 -0.054683 4 8 0 1.084454 8.418385 4.470085 5 7 0 1.125827 11.197554 5.089231 6 7 0 2.143332 10.918541 5.935451 7 7 0 2.702036 12.623192 4.566726 8 7 0 -0.492368 7.381521 6.489988 9 7 0 3.769356 4.254692 11.990042 10 6 0 3.060302 11.796704 5.583469 11 6 0 1.480119 12.213152 4.284121 12 6 0 -0.101821 10.427962 5.115946 13 6 0 -0.055079 9.191359 4.179759 14 6 0 -1.351213 8.339299 4.373915 15 6 0 -1.369018 7.117978 3.443996 16 6 0 -1.478383 7.879593 5.803377 17 6 0 -2.193866 7.228649 8.034175 18 6 0 -0.874551 7.012714 7.765494 19 6 0 2.985416 4.722486 11.278570 20 6 0 0.121007 6.429785 8.682256 21 6 0 -0.114472 6.371316 10.060172 22 6 0 0.818220 5.810005 10.914137 23 6 0 2.013896 5.301821 10.397216 24 6 0 2.264414 5.361844 9.023735 25 6 0 1.322469 5.922332 8.177955 26 6 0 0.069881 9.649343 2.730044 27 6 0 1.179052 9.294861 1.966310 28 6 0 1.283541 9.734260 0.658467 29 6 0 0.320778 10.524754 0.057934 30 6 0 -0.791024 10.885639 0.808389 31 6 0 -0.892838 10.445727 2.114716 32 1 0 4.018881 11.848098 6.080637 33 1 0 0.824999 12.618461 3.526658 34 1 0 0.912614 7.973327 5.323018 35 1 0 -2.207698 8.974839 4.140721 36 1 0 -2.744132 7.002849 8.934784 37 1 0 -1.027561 6.782077 10.475294 38 1 0 0.628882 5.770787 11.980385 39 1 0 3.191683 4.967655 8.624565 40 1 0 1.511225 5.963501 7.112506 41 1 0 1.954040 8.677394 2.399046 42 1 0 0.441162 10.847249 -0.969016 43 1 0 -1.579470 11.502606 0.394516 44 1 0 -0.929763 11.081047 4.841450 45 1 0 -0.239971 10.104701 6.146939 46 1 0 -0.486919 6.499191 3.616898 47 1 0 -2.260026 6.514181 3.627461 48 1 0 -1.377307 7.427938 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482045 3.871465 5.596479 2.847601 0.000000 6 N 5.977175 5.175247 6.189641 3.085336 1.352499 7 N 7.665676 5.320433 5.658060 4.506252 2.188581 8 N 2.551362 5.245470 7.415601 2.764320 4.375248 9 N 9.342020 12.661484 13.163096 9.005264 10.139664 10 C 7.254632 5.837832 6.174811 4.068984 2.084573 11 C 6.630350 4.014700 5.259552 3.819868 1.343563 12 C 4.117897 2.996486 5.825908 2.421319 1.449174 13 C 4.045198 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875228 2.438848 3.849289 15 C 3.697772 3.804120 5.594921 2.960312 5.057073 16 C 1.734565 4.218179 7.165836 2.938724 4.277941 17 C 1.718386 6.332804 9.531499 4.986541 5.953593 18 C 2.540037 6.338252 8.789370 4.083299 5.355071 19 C 8.187407 11.551461 12.266983 7.976766 9.148361 20 C 3.984808 7.620151 9.490110 4.756590 6.054017 21 C 4.699681 8.700256 10.839738 6.072643 7.038549 22 C 6.072288 9.922800 11.637537 6.957034 7.940393 23 C 6.758193 10.190951 11.223459 6.760747 7.982671 24 C 6.291554 9.292037 9.926806 5.609855 7.129672 25 C 4.977350 7.977255 8.988694 4.476073 6.116115 26 C 5.273590 2.369995 3.620765 2.360585 3.012929 27 C 6.427571 3.618454 2.346091 2.654439 3.657281 28 C 7.590285 4.070320 1.346332 4.037275 4.668808 29 C 7.835932 3.614001 2.350057 4.948442 5.139524 30 C 6.923998 2.343793 3.605867 4.797163 4.700767 31 C 5.610636 1.356952 4.059869 3.683418 3.672600 32 H 8.042929 6.912038 6.817598 4.792459 3.126637 33 H 6.810457 3.413769 5.071499 4.312541 2.133332 34 H 4.118739 4.772470 5.744967 0.977292 3.239715 35 H 2.847546 2.278040 6.220740 3.355054 4.117344 36 H 2.453638 7.246025 10.610096 6.049409 6.881890 37 H 4.423389 8.706394 11.363855 6.572719 7.289938 38 H 6.768911 10.780685 12.683218 7.976336 8.785487 39 H 7.115218 9.734276 9.769404 5.797211 7.455065 40 H 4.919303 7.364945 7.984185 3.631938 5.624721 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867535 4.502978 2.590885 5.991413 6.106868 43 H 7.360232 2.554600 4.506157 5.763608 5.426973 44 H 4.183813 2.295733 6.144383 3.359278 2.073745 45 H 3.538302 3.824617 6.766958 2.722059 2.044133 46 H 4.193662 4.642427 5.468619 2.623061 5.181055 47 H 3.433580 4.388197 6.569997 3.939741 5.961104 48 H 4.592879 3.472052 4.882124 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445778 6.432595 0.000000 9 N 9.149257 11.237285 7.628233 0.000000 10 C 1.317533 1.358382 5.739084 9.921133 0.000000 11 C 2.200627 1.319500 5.665794 11.311892 2.087753 12 C 2.439871 3.603095 3.364717 10.017408 3.477219 13 C 3.301306 4.419152 2.967136 9.999875 4.296955 14 C 4.615488 5.900656 2.476432 10.045378 5.733945 15 C 5.743538 6.938399 3.180572 10.374787 6.788718 16 C 4.729637 6.442588 1.300667 8.885577 5.999314 17 C 6.068874 8.068094 2.302819 7.749408 7.381014 18 C 5.264235 7.382517 1.381664 6.857067 6.567409 19 C 8.224909 10.370646 6.488140 1.157405 9.082089 20 C 5.637701 7.871314 2.467401 5.383580 6.858991 21 C 6.541274 8.786161 3.729548 4.825828 7.717182 22 C 7.255369 9.500416 4.874463 3.505107 8.323672 23 C 7.174374 9.384595 5.086544 2.591374 8.151725 24 C 6.358384 8.531331 4.254270 3.505655 7.340047 25 C 5.537576 7.736001 2.876126 4.827037 6.652794 26 C 4.023021 4.375547 4.426774 11.337369 4.657875 27 C 4.395481 4.489926 5.188273 11.514694 4.783530 28 C 5.476159 5.062859 6.534208 12.830024 5.627272 29 C 6.166197 5.513895 7.205030 13.913360 6.297173 30 C 5.907477 5.417163 6.681961 13.776643 6.201946 31 C 4.903050 4.865884 5.356562 12.553368 5.429981 32 H 2.098294 2.150995 6.361545 9.625130 1.081061 33 H 3.229553 2.145934 6.159734 12.257681 3.146797 34 H 3.250235 5.039370 1.919904 8.150977 4.393018 35 H 5.092199 6.131675 3.316636 10.936947 6.147866 36 H 6.943770 8.962640 3.345273 7.701461 8.240376 37 H 6.911952 9.107123 4.065516 5.629614 8.110922 38 H 8.082956 10.306103 5.830620 3.487293 9.118334 39 H 6.613881 8.678310 4.894425 3.488331 7.476727 40 H 5.132002 7.228451 2.532329 5.639995 6.226062 41 H 4.191030 4.563733 4.939637 10.716477 4.592870 42 H 7.111549 6.237785 8.277651 14.915625 7.120141 43 H 6.700921 6.082297 7.437736 14.683270 6.967008 44 H 3.266062 3.955205 4.073757 10.944552 4.121088 45 H 2.527291 4.182735 2.756284 9.189078 3.751290 46 H 5.641327 6.969577 3.005525 9.657287 6.671868 47 H 6.641895 7.926178 3.474328 10.554217 7.748348 48 H 6.090530 6.952422 4.187087 11.338859 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391011 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897812 3.918826 2.562556 1.535152 0.000000 16 C 5.462656 2.976855 2.526393 1.506938 2.481673 17 C 7.239222 4.809190 4.825263 3.916772 4.665015 18 C 6.686478 4.391029 4.274988 3.672851 4.350968 19 C 10.358490 8.947705 8.922363 8.919750 9.277933 20 C 7.391759 5.362241 5.284863 4.937152 5.489367 21 C 8.368544 6.395460 6.521919 6.142963 6.775336 22 C 9.240969 7.469338 7.586043 7.340181 7.892896 23 C 9.242366 7.658027 7.620100 7.538592 7.942909 24 C 8.367764 6.821688 6.596161 6.599910 6.886169 25 C 7.400082 5.630737 5.345068 5.240326 5.575307 26 C 3.313162 2.515603 1.525463 2.537329 2.997994 27 C 3.738892 3.583959 2.536365 3.621036 3.662654 28 C 4.396467 4.719064 3.806066 4.763654 4.651899 29 C 4.696320 5.076559 4.348409 5.118542 5.091851 30 C 4.359025 4.386287 3.844260 4.417085 4.634195 31 C 3.668928 3.103773 2.557281 3.122681 3.614920 32 H 3.131461 4.464035 5.221949 6.637958 7.639069 33 H 1.080374 2.860615 3.598070 4.874933 5.922487 34 H 4.401986 2.664055 1.930563 2.481863 3.077043 35 H 4.909911 2.738128 2.163833 1.091722 2.153310 36 H 8.162120 5.770331 5.884797 4.952559 5.661532 37 H 8.609045 6.547677 6.810588 6.305276 7.047593 38 H 10.072793 8.327288 8.545050 8.269003 8.869976 39 H 8.617780 7.278223 6.938115 7.076292 7.229259 40 H 6.859946 5.149716 4.633938 4.619290 4.804850 41 H 4.034811 3.830483 2.733434 3.865115 3.816597 42 H 5.526353 6.123512 5.431217 6.168415 6.054658 43 H 4.999499 5.062629 4.689744 5.088638 5.344958 44 H 2.720258 1.089659 2.184909 2.813076 4.225132 45 H 3.297630 1.089279 2.176735 2.737721 4.183439 46 H 6.079784 4.222640 2.784074 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171219 1.091845 48 H 5.884009 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027138 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452122 2.418947 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761902 10.288419 6.767348 27 C 4.877297 7.243258 6.561708 10.530325 7.377807 28 C 6.126835 8.530621 7.910373 11.865953 8.755125 29 C 6.576016 8.989336 8.553930 12.910046 9.549221 30 C 5.870152 8.219095 7.962903 12.722839 9.093086 31 C 4.531461 6.861652 6.611899 11.479224 7.764552 32 H 6.785707 7.984600 7.082751 8.880366 7.163795 33 H 5.739851 7.647308 7.230533 11.274128 8.085512 34 H 2.440573 4.189885 3.175284 7.094581 3.780693 35 H 2.120352 4.267125 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820226 2.742034 2.723898 4.581611 2.158310 38 H 6.858794 5.066147 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686851 4.590147 2.148079 41 H 4.899743 7.145534 6.290537 9.775018 6.920295 42 H 7.639172 10.054605 9.629456 13.928005 10.619018 43 H 6.510931 8.775453 8.659524 13.611423 9.864673 44 H 3.387566 5.160661 5.010431 9.858826 6.122920 45 H 2.569592 3.956139 3.547224 8.105862 4.479190 46 H 2.769332 4.791462 4.198191 8.597384 5.102180 47 H 2.685131 4.464747 4.392196 9.447979 5.588147 48 H 3.436934 5.698753 5.407205 10.257769 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070827 9.025833 7.925223 6.718580 27 C 8.702351 9.609267 9.365975 8.151924 7.069586 28 C 10.082454 10.990680 10.724884 9.489880 8.430599 29 C 10.839062 11.846242 11.706683 10.527058 9.387248 30 C 10.316604 11.422690 11.445182 10.360498 9.133004 31 C 8.963089 10.091950 10.173922 9.140496 7.882358 32 H 7.931989 8.370515 8.093612 7.335630 6.839889 33 H 9.088247 10.046390 10.106990 9.216738 8.168243 34 H 5.105093 5.995788 5.839285 4.726786 3.539100 35 H 6.797046 8.065452 8.393845 7.543033 6.170830 36 H 2.929239 4.246300 5.260326 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263752 9.056422 8.681520 7.414561 6.433121 42 H 11.915775 12.912216 12.744273 11.544219 10.425862 43 H 11.040891 12.199059 12.305121 11.267112 10.007129 44 H 7.076817 8.229026 8.539972 7.771973 6.543482 45 H 5.409926 6.503103 6.797972 6.086263 4.904942 46 H 6.455296 7.445002 7.325331 6.172299 4.940637 47 H 6.782594 7.941480 8.097271 7.135700 5.821645 48 H 7.837343 8.942422 8.944948 7.838021 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626331 5.613496 6.430421 7.190282 7.201258 33 H 3.165511 3.688680 4.093336 4.082879 3.605994 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094210 36 H 7.308994 8.318913 9.601050 10.029753 9.215692 37 H 8.331535 9.142539 10.508409 11.151100 10.504485 38 H 10.046118 10.630310 12.013473 12.839003 12.368967 39 H 8.149186 8.191932 9.477354 10.607103 10.581923 40 H 5.904987 6.139350 7.478307 8.484644 8.322840 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987980 4.920355 4.975474 4.040174 45 H 3.461001 4.488555 5.708033 6.129182 5.423434 46 H 3.319638 3.649064 4.727844 5.433577 5.217387 47 H 4.007876 4.724284 5.633888 5.957078 5.405070 48 H 2.671969 3.194763 3.927382 4.236567 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466851 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434594 5.023617 4.981150 0.000000 35 H 2.827908 7.126653 4.780199 3.483849 0.000000 36 H 7.860918 8.795506 8.574474 5.230532 5.211482 37 H 9.129061 8.393102 9.261689 5.632877 6.806448 38 H 11.022801 9.123203 10.880929 7.017993 8.931544 39 H 9.437729 7.382163 9.493402 5.012827 8.081813 40 H 7.130763 6.479319 7.590633 2.756810 5.632943 41 H 3.363415 5.279304 4.251853 3.182749 4.521279 42 H 3.383811 7.968650 4.847227 6.933354 6.052420 43 H 2.132497 7.987044 4.103281 6.554115 4.562711 44 H 2.800013 5.158782 2.677967 3.644748 2.561299 45 H 4.098947 4.602353 3.784049 2.559307 3.028770 46 H 4.242225 7.415056 6.258973 2.653793 3.060115 47 H 4.428844 8.596128 6.840305 3.881967 2.514163 48 H 3.069507 7.887986 5.750315 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950951 2.470217 0.000000 41 H 8.221483 8.815211 10.099826 7.351940 5.456923 42 H 11.091022 12.233356 13.910166 11.583255 9.503001 43 H 9.723190 11.144957 13.113464 11.541369 9.239343 44 H 6.056321 7.087377 9.032865 8.286848 6.107814 45 H 4.864605 5.513146 7.318935 6.656134 4.598755 46 H 5.799016 6.885485 8.468973 6.399566 4.061873 47 H 5.351713 6.963013 8.869598 7.555390 5.164409 48 H 6.691916 8.110869 9.929646 8.105671 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974580 4.513873 0.000000 45 H 4.571389 7.186943 6.069495 1.770132 0.000000 46 H 3.490847 6.387296 6.050750 4.763302 4.411553 47 H 4.893552 6.870189 5.983266 4.909138 4.829102 48 H 3.557951 5.131630 4.544968 4.417826 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299097 0.0724518 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520021503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2789 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1283 220. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000100 0.000000704 0.000000262 2 9 0.000000327 0.000001123 0.000000655 3 9 -0.000000301 0.000000397 -0.000000112 4 8 -0.000000188 -0.000000041 -0.000000082 5 7 0.000000680 -0.000000422 0.000000546 6 7 0.000000585 -0.000000346 0.000000186 7 7 0.000001442 -0.000000508 0.000000480 8 7 -0.000000221 0.000000093 -0.000000305 9 7 -0.000000593 -0.000002052 -0.000001235 10 6 0.000000893 -0.000000778 0.000000277 11 6 0.000000689 -0.000000201 0.000000521 12 6 0.000000521 0.000000259 0.000000401 13 6 0.000000081 0.000000381 0.000000094 14 6 -0.000000186 0.000000628 0.000000203 15 6 -0.000000611 0.000000830 -0.000000066 16 6 -0.000000208 0.000000484 -0.000000028 17 6 -0.000000084 0.000000273 0.000000023 18 6 -0.000000285 -0.000000136 0.000000163 19 6 -0.000000042 -0.000001977 -0.000000621 20 6 -0.000000182 -0.000000511 -0.000000378 21 6 -0.000000076 -0.000000679 -0.000000334 22 6 -0.000000322 -0.000000999 -0.000000462 23 6 -0.000000544 -0.000001244 -0.000000846 24 6 -0.000000469 -0.000001181 -0.000000982 25 6 -0.000000462 -0.000000741 -0.000000569 26 6 0.000000012 0.000000587 0.000000179 27 6 -0.000000291 0.000000432 0.000000146 28 6 -0.000000197 0.000000569 0.000000159 29 6 -0.000000044 0.000000977 0.000000319 30 6 0.000000086 0.000001142 0.000000586 31 6 0.000000350 0.000000801 0.000000504 32 1 0.000000955 -0.000001113 0.000000179 33 1 0.000000892 0.000000205 0.000000553 34 1 -0.000000132 -0.000000130 -0.000000189 35 1 0.000000007 0.000000910 0.000000376 36 1 -0.000000038 0.000000255 0.000000066 37 1 0.000000084 -0.000000483 -0.000000153 38 1 -0.000000023 -0.000001213 -0.000000509 39 1 -0.000000627 -0.000001401 -0.000000935 40 1 -0.000000534 -0.000000653 -0.000000577 41 1 -0.000000282 0.000000099 -0.000000167 42 1 -0.000000053 0.000001107 0.000000377 43 1 0.000000265 0.000001424 0.000000717 44 1 0.000000679 0.000000427 0.000000616 45 1 0.000000515 0.000000084 0.000000296 46 1 -0.000000777 0.000000558 -0.000000272 47 1 -0.000000749 0.000001049 -0.000000077 48 1 -0.000000641 0.000001009 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000075 Search for a local minimum. Step number 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= 1.73D-11 DEPred=-4.76D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.09453463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55258 0.44742 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 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.206139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926441 6.673681 2 9 0 -1.989201 10.819244 2.821676 3 9 0 2.367821 9.375968 -0.054677 4 8 0 1.084455 8.418393 4.470089 5 7 0 1.125819 11.197558 5.089232 6 7 0 2.143316 10.918554 5.935465 7 7 0 2.702036 12.623188 4.566726 8 7 0 -0.492368 7.381518 6.489987 9 7 0 3.769355 4.254677 11.990034 10 6 0 3.060290 11.796711 5.583482 11 6 0 1.480120 12.213148 4.284116 12 6 0 -0.101829 10.427966 5.115944 13 6 0 -0.055081 9.191362 4.179759 14 6 0 -1.351212 8.339297 4.373915 15 6 0 -1.369010 7.117974 3.443998 16 6 0 -1.478382 7.879594 5.803378 17 6 0 -2.193861 7.228661 8.034180 18 6 0 -0.874549 7.012718 7.765495 19 6 0 2.985416 4.722474 11.278564 20 6 0 0.121008 6.429785 8.682255 21 6 0 -0.114462 6.371329 10.060173 22 6 0 0.818229 5.810014 10.914136 23 6 0 2.013896 5.301814 10.397211 24 6 0 2.264407 5.361824 9.023728 25 6 0 1.322462 5.922316 8.177951 26 6 0 0.069880 9.649344 2.730044 27 6 0 1.179054 9.294866 1.966313 28 6 0 1.283545 9.734264 0.658470 29 6 0 0.320779 10.524753 0.057933 30 6 0 -0.791026 10.885633 0.808385 31 6 0 -0.892841 10.445723 2.114712 32 1 0 4.018865 11.848108 6.080659 33 1 0 0.825008 12.618449 3.526641 34 1 0 0.912614 7.973332 5.323020 35 1 0 -2.207699 8.974833 4.140717 36 1 0 -2.744126 7.002867 8.934791 37 1 0 -1.027545 6.782104 10.475297 38 1 0 0.628898 5.770806 11.980386 39 1 0 3.191668 4.967621 8.624556 40 1 0 1.511211 5.963475 7.112499 41 1 0 1.954044 8.677403 2.399051 42 1 0 0.441165 10.847248 -0.969017 43 1 0 -1.579474 11.502597 0.394509 44 1 0 -0.929770 11.081051 4.841444 45 1 0 -0.239982 10.104708 6.146937 46 1 0 -0.486910 6.499190 3.616903 47 1 0 -2.260017 6.514174 3.627462 48 1 0 -1.377298 7.427932 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647797 4.234231 4.799738 0.000000 5 N 5.482032 3.871470 5.596477 2.847597 0.000000 6 N 5.977156 5.175253 6.189651 3.085339 1.352499 7 N 7.665664 5.320443 5.658048 4.506240 2.188582 8 N 2.551361 5.245472 7.415601 2.764321 4.375250 9 N 9.342020 12.661489 13.163092 9.005265 10.139672 10 C 7.254615 5.837840 6.174815 4.068980 2.084573 11 C 6.630341 4.014708 5.259536 3.819855 1.343563 12 C 4.117887 2.996488 5.825907 2.421318 1.449174 13 C 4.045193 2.869706 4.882108 1.407236 2.499298 14 C 2.847116 2.994431 5.875229 2.438848 3.849289 15 C 3.697780 3.804119 5.594923 2.960312 5.057072 16 C 1.734565 4.218178 7.165836 2.938724 4.277939 17 C 1.718387 6.332801 9.531499 4.986538 5.953582 18 C 2.540037 6.338252 8.789368 4.083298 5.355068 19 C 8.187407 11.551466 12.266979 7.976766 9.148368 20 C 3.984808 7.620153 9.490107 4.756589 6.054017 21 C 4.699682 8.700255 10.839731 6.072637 7.038540 22 C 6.072288 9.922800 11.637530 6.957029 7.940387 23 C 6.758193 10.190955 11.223455 6.760747 7.982677 24 C 6.291554 9.292043 9.926806 5.609860 7.129687 25 C 4.977349 7.977261 8.988695 4.476079 6.116129 26 C 5.273587 2.369995 3.620765 2.360584 3.012929 27 C 6.427570 3.618454 2.346091 2.654439 3.657280 28 C 7.590285 4.070320 1.346332 4.037275 4.668807 29 C 7.835931 3.614001 2.350057 4.948441 5.139526 30 C 6.923996 2.343793 3.605867 4.797163 4.700770 31 C 5.610633 1.356952 4.059869 3.683418 3.672603 32 H 8.042909 6.912047 6.817607 4.792457 3.126637 33 H 6.810453 3.413778 5.071468 4.312525 2.133332 34 H 4.118735 4.772470 5.744966 0.977292 3.239715 35 H 2.847546 2.278040 6.220741 3.355054 4.117346 36 H 2.453639 7.246021 10.610096 6.049405 6.881877 37 H 4.423390 8.706389 11.363846 6.572710 7.289919 38 H 6.768912 10.780684 12.683209 7.976328 8.785475 39 H 7.115217 9.734285 9.769407 5.797221 7.455090 40 H 4.919301 7.364954 7.984191 3.631952 5.624746 41 H 6.569798 4.507247 2.584567 2.261077 3.778123 42 H 8.867535 4.502978 2.590885 5.991413 6.106869 43 H 7.360230 2.554600 4.506157 5.763608 5.426977 44 H 4.183806 2.295735 6.144380 3.359278 2.073746 45 H 3.538288 3.824617 6.766957 2.722059 2.044132 46 H 4.193669 4.642427 5.468623 2.623062 5.181053 47 H 3.433593 4.388196 6.569999 3.939741 5.961103 48 H 4.592886 3.472051 4.882126 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445779 6.432593 0.000000 9 N 9.149266 11.237288 7.628233 0.000000 10 C 1.317533 1.358382 5.739082 9.921137 0.000000 11 C 2.200626 1.319500 5.665794 11.311898 2.087752 12 C 2.439870 3.603096 3.364723 10.017419 3.477219 13 C 3.301310 4.419148 2.967138 9.999878 4.296955 14 C 4.615489 5.900654 2.476432 10.045377 5.733945 15 C 5.743540 6.938394 3.180567 10.374778 6.788717 16 C 4.729632 6.442584 1.300667 8.885577 5.999309 17 C 6.068856 8.068083 2.302819 7.749408 7.380996 18 C 5.264226 7.382510 1.381664 6.857067 6.567399 19 C 8.224916 10.370648 6.488140 1.157405 9.082091 20 C 5.637697 7.871310 2.467401 5.383580 6.858984 21 C 6.541256 8.786146 3.729548 4.825828 7.717162 22 C 7.255356 9.500404 4.874463 3.505107 8.323656 23 C 7.174378 9.384594 5.086544 2.591374 8.151725 24 C 6.358402 8.531342 4.254271 3.505655 7.340061 25 C 5.537593 7.736010 2.876126 4.827037 6.652806 26 C 4.023028 4.375545 4.426774 11.337370 4.657880 27 C 4.395490 4.489916 5.188273 11.514693 4.783533 28 C 5.476169 5.062851 6.534208 12.830022 5.627278 29 C 6.166207 5.513894 7.205030 13.913359 6.297181 30 C 5.907486 5.417168 6.681962 13.776644 6.201955 31 C 4.903058 4.865888 5.356562 12.553371 5.429989 32 H 2.098294 2.150995 6.361541 9.625132 1.081061 33 H 3.229553 2.145934 6.159735 12.257686 3.146797 34 H 3.250239 5.039362 1.919904 8.150978 4.393015 35 H 5.092200 6.131678 3.316637 10.936948 6.147868 36 H 6.943748 8.962626 3.345273 7.701461 8.240355 37 H 6.911921 9.107099 4.065515 5.629615 8.110890 38 H 8.082935 10.306085 5.830619 3.487293 9.118310 39 H 6.613914 8.678330 4.894426 3.488332 7.476754 40 H 5.132034 7.228471 2.532330 5.639996 6.226089 41 H 4.191039 4.563718 4.939636 10.716474 4.592870 42 H 7.111559 6.237784 8.277651 14.915624 7.120150 43 H 6.700930 6.082306 7.437737 14.683273 6.967019 44 H 3.266060 3.955208 4.073764 10.944565 4.121089 45 H 2.527286 4.182736 2.756291 9.189093 3.751287 46 H 5.641329 6.969568 3.005519 9.657275 6.671865 47 H 6.641896 7.926174 3.474322 10.554206 7.748347 48 H 6.090533 6.952417 4.187082 11.338849 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391006 1.551714 0.000000 14 C 4.799086 2.544427 1.563223 0.000000 15 C 5.897808 3.918826 2.562556 1.535152 0.000000 16 C 5.462653 2.976855 2.526392 1.506938 2.481673 17 C 7.239214 4.809184 4.825260 3.916772 4.665019 18 C 6.686474 4.391029 4.274987 3.672851 4.350966 19 C 10.358494 8.947715 8.922365 8.919749 9.277924 20 C 7.391759 5.362246 5.284863 4.937151 5.489363 21 C 8.368535 6.395456 6.521915 6.142962 6.775334 22 C 9.240962 7.469338 7.586041 7.340180 7.892892 23 C 9.242369 7.658036 7.620102 7.538591 7.942901 24 C 8.367776 6.821704 6.596167 6.599910 6.886158 25 C 7.400093 5.630752 5.345074 5.240326 5.575296 26 C 3.313156 2.515602 1.525463 2.537329 2.997994 27 C 3.738879 3.583958 2.536365 3.621036 3.662655 28 C 4.396454 4.719063 3.806066 4.763655 4.651901 29 C 4.696314 5.076558 4.348408 5.118542 5.091853 30 C 4.359025 4.386287 3.844260 4.417085 4.634196 31 C 3.668930 3.103774 2.557281 3.122681 3.614920 32 H 3.131461 4.464034 5.221950 6.637957 7.639068 33 H 1.080374 2.860616 3.598061 4.874931 5.922480 34 H 4.401979 2.664058 1.930564 2.481862 3.077039 35 H 4.909914 2.738129 2.163833 1.091722 2.153310 36 H 8.162111 5.770323 5.884793 4.952559 5.661537 37 H 8.609027 6.547666 6.810581 6.305274 7.047594 38 H 10.072781 8.327284 8.545046 8.269001 8.869973 39 H 8.617800 7.278245 6.938125 7.076292 7.229245 40 H 6.859965 5.149739 4.633949 4.619290 4.804836 41 H 4.034794 3.830482 2.733433 3.865116 3.816598 42 H 5.526347 6.123511 5.431217 6.168416 6.054660 43 H 4.999503 5.062629 4.689744 5.088638 5.344959 44 H 2.720262 1.089659 2.184910 2.813079 4.225135 45 H 3.297632 1.089279 2.176736 2.737721 4.183439 46 H 6.079777 4.222640 2.784074 2.169349 1.091280 47 H 6.848220 4.710745 3.511995 2.171219 1.091845 48 H 5.884004 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027139 2.500932 3.716510 1.399115 22 C 5.973059 4.402204 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761901 10.288420 6.767347 27 C 4.877297 7.243256 6.561706 10.530324 7.377806 28 C 6.126836 8.530621 7.910372 11.865951 8.755124 29 C 6.576016 8.989335 8.553929 12.910046 9.549220 30 C 5.870152 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611899 11.479226 7.764552 32 H 6.785700 7.984579 7.082739 8.880366 7.163785 33 H 5.739850 7.647306 7.230532 11.274133 8.085513 34 H 2.440572 4.189882 3.175282 7.094581 3.780693 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597053 2.932778 37 H 4.820225 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401501 40 H 3.784571 4.022157 2.686850 4.590148 2.148079 41 H 4.899743 7.145533 6.290535 9.775016 6.920293 42 H 7.639172 10.054605 9.629456 13.928004 10.619017 43 H 6.510931 8.775452 8.659524 13.611426 9.864674 44 H 3.387568 5.160658 5.010435 9.858838 6.122927 45 H 2.569591 3.956131 3.547225 8.105875 4.479197 46 H 2.769332 4.791466 4.198188 8.597372 5.102173 47 H 2.685132 4.464754 4.392195 9.447969 5.588142 48 H 3.436934 5.698757 5.407203 10.257759 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031822 9.070824 9.025833 7.925228 6.718585 27 C 8.702346 9.609262 9.365974 8.151927 7.069590 28 C 10.082449 10.990675 10.724882 9.489882 8.430602 29 C 10.839058 11.846238 11.706682 10.527061 9.387251 30 C 10.316601 11.422688 11.445183 10.360502 9.133008 31 C 8.963086 10.091948 10.173923 9.140500 7.882363 32 H 7.931963 8.370493 8.093609 7.335644 6.839901 33 H 9.088242 10.046387 10.106994 9.216748 8.168251 34 H 5.105088 5.995784 5.839285 4.726792 3.539106 35 H 6.797046 8.065452 8.393846 7.543034 6.170831 36 H 2.929241 4.246302 5.260326 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263745 9.056415 8.681517 7.414562 6.433123 42 H 11.915771 12.912212 12.744271 11.544221 10.425864 43 H 11.040889 12.199058 12.305123 11.267117 10.007133 44 H 7.076817 8.229029 8.539983 7.771990 6.543498 45 H 5.409924 6.503106 6.797984 6.086282 4.904961 46 H 6.455292 7.444995 7.325320 6.172285 4.940623 47 H 6.782594 7.941477 8.097262 7.135685 5.821631 48 H 7.837340 8.942417 8.944940 7.838010 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626337 5.613503 6.430431 7.190294 7.201269 33 H 3.165496 3.688655 4.093310 4.082860 3.605985 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094210 36 H 7.308991 8.318911 9.601049 10.029752 9.215690 37 H 8.331528 9.142530 10.508400 11.151093 10.504479 38 H 10.046113 10.630302 12.013465 12.838997 12.368963 39 H 8.149194 8.191938 9.477359 10.607108 10.581930 40 H 5.904996 6.139359 7.478313 8.484650 8.322847 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987978 4.920352 4.975471 4.040173 45 H 3.461001 4.488555 5.708032 6.129181 5.423434 46 H 3.319639 3.649066 4.727847 5.433580 5.217388 47 H 4.007876 4.724285 5.633890 5.957079 5.405070 48 H 2.671968 3.194763 3.927384 4.236568 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466860 0.000000 33 H 3.108904 4.161388 0.000000 34 H 4.434594 5.023615 4.981141 0.000000 35 H 2.827908 7.126654 4.780203 3.483848 0.000000 36 H 7.860915 8.795481 8.574471 5.230529 5.211482 37 H 9.129055 8.393063 9.261679 5.632868 6.806448 38 H 11.022797 9.123172 10.880922 7.017987 8.931544 39 H 9.437737 7.382193 9.493417 5.012836 8.081814 40 H 7.130771 6.479347 7.590647 2.756824 5.632944 41 H 3.363415 5.279308 4.251825 3.182748 4.521280 42 H 3.383811 7.968663 4.847208 6.933353 6.052421 43 H 2.132497 7.987057 4.103280 6.554115 4.562711 44 H 2.800012 5.158781 2.677974 3.644751 2.561303 45 H 4.098946 4.602349 3.784052 2.559312 3.028770 46 H 4.242226 7.415054 6.258961 2.653788 3.060115 47 H 4.428844 8.596127 6.840301 3.881964 2.514162 48 H 3.069507 7.887988 5.750305 3.754778 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708600 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744362 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815202 10.099817 7.351945 5.456931 42 H 11.091021 12.233349 13.910160 11.583260 9.503007 43 H 9.723188 11.144952 13.113461 11.541376 9.239350 44 H 6.056316 7.087370 9.032865 8.286870 6.107836 45 H 4.864594 5.513134 7.318933 6.656160 4.598781 46 H 5.799021 6.885484 8.468968 6.399548 4.061855 47 H 5.351722 6.963018 8.869598 7.555371 5.164389 48 H 6.691921 8.110869 9.929643 8.105658 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974577 4.513872 0.000000 45 H 4.571389 7.186942 6.069494 1.770132 0.000000 46 H 3.490849 6.387299 6.050751 4.763304 4.411553 47 H 4.893553 6.870191 5.983267 4.909142 4.829102 48 H 3.557951 5.131632 4.544969 4.417827 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522237201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000264 0.000000729 0.000000299 2 9 0.000000387 0.000001111 0.000000678 3 9 -0.000000321 0.000000379 -0.000000099 4 8 -0.000000051 -0.000000093 -0.000000128 5 7 0.000000718 0.000000149 0.000000515 6 7 0.000000841 -0.000000842 0.000000113 7 7 0.000000860 -0.000000387 0.000000676 8 7 -0.000000333 0.000000104 -0.000000041 9 7 -0.000000467 -0.000002097 -0.000001126 10 6 0.000001008 -0.000000770 0.000000198 11 6 0.000000840 -0.000000318 0.000000291 12 6 0.000000517 0.000000235 0.000000370 13 6 -0.000000052 0.000000257 0.000000220 14 6 -0.000000121 0.000000766 0.000000076 15 6 -0.000000673 0.000000821 -0.000000066 16 6 0.000000234 0.000000304 0.000000227 17 6 -0.000000007 0.000000222 0.000000040 18 6 -0.000000105 -0.000000042 -0.000000235 19 6 -0.000000469 -0.000001760 -0.000000978 20 6 -0.000000268 -0.000000499 -0.000000398 21 6 -0.000000103 -0.000000698 -0.000000361 22 6 -0.000000200 -0.000001097 -0.000000524 23 6 -0.000000304 -0.000001350 -0.000000773 24 6 -0.000000497 -0.000001138 -0.000000771 25 6 -0.000000452 -0.000000723 -0.000000539 26 6 0.000000018 0.000000569 0.000000241 27 6 -0.000000051 0.000000340 -0.000000040 28 6 -0.000000326 0.000000641 0.000000155 29 6 0.000000021 0.000000935 0.000000345 30 6 0.000000202 0.000001128 0.000000513 31 6 0.000000046 0.000001002 0.000000429 32 1 0.000001020 -0.000001150 0.000000202 33 1 0.000000959 0.000000223 0.000000729 34 1 -0.000000201 -0.000000147 -0.000000116 35 1 -0.000000037 0.000000984 0.000000358 36 1 -0.000000071 0.000000250 0.000000069 37 1 0.000000065 -0.000000530 -0.000000140 38 1 -0.000000066 -0.000001243 -0.000000501 39 1 -0.000000631 -0.000001339 -0.000000938 40 1 -0.000000504 -0.000000619 -0.000000558 41 1 -0.000000307 0.000000085 -0.000000154 42 1 -0.000000064 0.000001099 0.000000418 43 1 0.000000274 0.000001425 0.000000752 44 1 0.000000608 0.000000458 0.000000554 45 1 0.000000460 0.000000017 0.000000370 46 1 -0.000000737 0.000000551 -0.000000252 47 1 -0.000000755 0.000001050 -0.000000066 48 1 -0.000000640 0.000001009 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000622 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 0.000000059 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= -5.91D-11 DEPred=-2.21D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.34958624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53787 0.46213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 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-0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.025708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926436 6.673679 2 9 0 -1.989198 10.819248 2.821679 3 9 0 2.367818 9.375966 -0.054679 4 8 0 1.084455 8.418390 4.470088 5 7 0 1.125823 11.197557 5.089230 6 7 0 2.143324 10.918549 5.935457 7 7 0 2.702035 12.623191 4.566724 8 7 0 -0.492368 7.381519 6.489988 9 7 0 3.769355 4.254682 11.990039 10 6 0 3.060296 11.796709 5.583473 11 6 0 1.480119 12.213149 4.284116 12 6 0 -0.101825 10.427964 5.115945 13 6 0 -0.055080 9.191361 4.179759 14 6 0 -1.351212 8.339298 4.373915 15 6 0 -1.369013 7.117976 3.443997 16 6 0 -1.478381 7.879593 5.803378 17 6 0 -2.193863 7.228656 8.034178 18 6 0 -0.874550 7.012716 7.765495 19 6 0 2.985415 4.722478 11.278568 20 6 0 0.121008 6.429785 8.682256 21 6 0 -0.114467 6.371323 10.060173 22 6 0 0.818225 5.810009 10.914137 23 6 0 2.013895 5.301816 10.397214 24 6 0 2.264410 5.361832 9.023732 25 6 0 1.322465 5.922323 8.177953 26 6 0 0.069881 9.649344 2.730044 27 6 0 1.179053 9.294864 1.966312 28 6 0 1.283543 9.734263 0.658469 29 6 0 0.320779 10.524754 0.057934 30 6 0 -0.791025 10.885636 0.808387 31 6 0 -0.892840 10.445725 2.114714 32 1 0 4.018873 11.848106 6.080646 33 1 0 0.825003 12.618453 3.526647 34 1 0 0.912615 7.973330 5.323019 35 1 0 -2.207698 8.974836 4.140719 36 1 0 -2.744128 7.002859 8.934788 37 1 0 -1.027552 6.782091 10.475296 38 1 0 0.628890 5.770797 11.980387 39 1 0 3.191674 4.967635 8.624561 40 1 0 1.511217 5.963486 7.112503 41 1 0 1.954043 8.677400 2.399049 42 1 0 0.441163 10.847250 -0.969016 43 1 0 -1.579473 11.502601 0.394513 44 1 0 -0.929767 11.081049 4.841446 45 1 0 -0.239976 10.104705 6.146938 46 1 0 -0.486913 6.499191 3.616901 47 1 0 -2.260020 6.514177 3.627462 48 1 0 -1.377301 7.427934 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647799 4.234231 4.799738 0.000000 5 N 5.482038 3.871467 5.596477 2.847599 0.000000 6 N 5.977165 5.175250 6.189644 3.085337 1.352499 7 N 7.665669 5.320438 5.658051 4.506246 2.188582 8 N 2.551362 5.245471 7.415602 2.764321 4.375250 9 N 9.342020 12.661488 13.163096 9.005266 10.139671 10 C 7.254623 5.837835 6.174811 4.068982 2.084573 11 C 6.630345 4.014703 5.259541 3.819861 1.343563 12 C 4.117891 2.996487 5.825907 2.421318 1.449174 13 C 4.045195 2.869705 4.882109 1.407236 2.499298 14 C 2.847116 2.994431 5.875229 2.438848 3.849289 15 C 3.697776 3.804119 5.594923 2.960312 5.057072 16 C 1.734565 4.218178 7.165837 2.938724 4.277940 17 C 1.718387 6.332802 9.531499 4.986540 5.953588 18 C 2.540037 6.338252 8.789370 4.083299 5.355070 19 C 8.187407 11.551465 12.266983 7.976767 9.148368 20 C 3.984808 7.620152 9.490110 4.756590 6.054018 21 C 4.699681 8.700256 10.839735 6.072640 7.038546 22 C 6.072288 9.922800 11.637535 6.957032 7.940392 23 C 6.758193 10.190953 11.223459 6.760748 7.982677 24 C 6.291554 9.292041 9.926808 5.609859 7.129682 25 C 4.977349 7.977259 8.988696 4.476078 6.116124 26 C 5.273589 2.369995 3.620765 2.360585 3.012928 27 C 6.427571 3.618454 2.346091 2.654439 3.657280 28 C 7.590285 4.070320 1.346332 4.037276 4.668806 29 C 7.835931 3.614001 2.350057 4.948442 5.139524 30 C 6.923996 2.343793 3.605867 4.797164 4.700768 31 C 5.610634 1.356952 4.059869 3.683418 3.672601 32 H 8.042919 6.912042 6.817601 4.792458 3.126637 33 H 6.810454 3.413773 5.071479 4.312532 2.133332 34 H 4.118737 4.772469 5.744967 0.977292 3.239715 35 H 2.847546 2.278039 6.220741 3.355054 4.117344 36 H 2.453638 7.246022 10.610097 6.049407 6.881884 37 H 4.423390 8.706391 11.363851 6.572715 7.289929 38 H 6.768912 10.780685 12.683214 7.976333 8.785483 39 H 7.115218 9.734282 9.769408 5.797218 7.455081 40 H 4.919302 7.364950 7.984190 3.631947 5.624736 41 H 6.569799 4.507247 2.584567 2.261077 3.778124 42 H 8.867535 4.502978 2.590885 5.991413 6.106867 43 H 7.360230 2.554600 4.506157 5.763608 5.426974 44 H 4.183808 2.295734 6.144381 3.359278 2.073745 45 H 3.538295 3.824617 6.766958 2.722059 2.044133 46 H 4.193666 4.642427 5.468622 2.623061 5.181054 47 H 3.433587 4.388196 6.569999 3.939741 5.961103 48 H 4.592882 3.472051 4.882126 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445780 6.432595 0.000000 9 N 9.149266 11.237291 7.628234 0.000000 10 C 1.317533 1.358382 5.739084 9.921140 0.000000 11 C 2.200627 1.319500 5.665794 11.311899 2.087753 12 C 2.439871 3.603095 3.364721 10.017416 3.477219 13 C 3.301308 4.419150 2.967137 9.999878 4.296954 14 C 4.615488 5.900655 2.476432 10.045378 5.733945 15 C 5.743539 6.938396 3.180570 10.374782 6.788717 16 C 4.729635 6.442586 1.300667 8.885578 5.999312 17 C 6.068866 8.068089 2.302819 7.749408 7.381006 18 C 5.264232 7.382515 1.381664 6.857068 6.567406 19 C 8.224916 10.370652 6.488141 1.157405 9.082095 20 C 5.637701 7.871314 2.467401 5.383580 6.858990 21 C 6.541267 8.786155 3.729548 4.825829 7.717174 22 C 7.255365 9.500413 4.874463 3.505107 8.323667 23 C 7.174380 9.384598 5.086544 2.591374 8.151729 24 C 6.358397 8.531341 4.254270 3.505655 7.340059 25 C 5.537588 7.736009 2.876126 4.827037 6.652804 26 C 4.023024 4.375545 4.426774 11.337371 4.657877 27 C 4.395484 4.489919 5.188274 11.514695 4.783530 28 C 5.476163 5.062853 6.534208 12.830025 5.627273 29 C 6.166200 5.513892 7.205030 13.913361 6.297175 30 C 5.907481 5.417164 6.681962 13.776645 6.201949 31 C 4.903053 4.865885 5.356562 12.553371 5.429984 32 H 2.098294 2.150995 6.361545 9.625138 1.081061 33 H 3.229553 2.145934 6.159735 12.257687 3.146797 34 H 3.250237 5.039367 1.919904 8.150979 4.393017 35 H 5.092200 6.131676 3.316637 10.936948 6.147867 36 H 6.943760 8.962634 3.345273 7.701461 8.240367 37 H 6.911938 9.107112 4.065515 5.629615 8.110908 38 H 8.082948 10.306097 5.830619 3.487294 9.118325 39 H 6.613902 8.678325 4.894426 3.488332 7.476746 40 H 5.132022 7.228465 2.532330 5.639996 6.226080 41 H 4.191033 4.563724 4.939637 10.716477 4.592869 42 H 7.111553 6.237782 8.277651 14.915626 7.120144 43 H 6.700925 6.082300 7.437737 14.683273 6.967012 44 H 3.266061 3.955206 4.073761 10.944561 4.121089 45 H 2.527289 4.182736 2.756288 9.189088 3.751288 46 H 5.641328 6.969572 3.005522 9.657280 6.671866 47 H 6.641895 7.926175 3.474325 10.554211 7.748347 48 H 6.090531 6.952419 4.187085 11.338854 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391008 1.551714 0.000000 14 C 4.799086 2.544426 1.563223 0.000000 15 C 5.897809 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976855 2.526392 1.506938 2.481673 17 C 7.239218 4.809187 4.825261 3.916772 4.665017 18 C 6.686477 4.391029 4.274988 3.672851 4.350967 19 C 10.358496 8.947712 8.922365 8.919750 9.277928 20 C 7.391761 5.362245 5.284864 4.937152 5.489365 21 C 8.368541 6.395459 6.521917 6.142963 6.775335 22 C 9.240968 7.469339 7.586042 7.340181 7.892894 23 C 9.242371 7.658033 7.620102 7.538592 7.942904 24 C 8.367773 6.821698 6.596165 6.599910 6.886163 25 C 7.400090 5.630746 5.345072 5.240326 5.575301 26 C 3.313157 2.515602 1.525463 2.537329 2.997994 27 C 3.738883 3.583958 2.536365 3.621036 3.662655 28 C 4.396457 4.719064 3.806066 4.763655 4.651901 29 C 4.696314 5.076558 4.348409 5.118542 5.091853 30 C 4.359023 4.386287 3.844260 4.417085 4.634196 31 C 3.668927 3.103773 2.557281 3.122680 3.614920 32 H 3.131461 4.464034 5.221949 6.637957 7.639068 33 H 1.080374 2.860616 3.598064 4.874931 5.922482 34 H 4.401983 2.664057 1.930563 2.481862 3.077041 35 H 4.909911 2.738129 2.163833 1.091722 2.153310 36 H 8.162116 5.770327 5.884795 4.952559 5.661535 37 H 8.609037 6.547672 6.810585 6.305275 7.047594 38 H 10.072789 8.327287 8.545049 8.269002 8.869975 39 H 8.617794 7.278236 6.938122 7.076292 7.229251 40 H 6.859959 5.149730 4.633945 4.619290 4.804842 41 H 4.034800 3.830482 2.733434 3.865116 3.816598 42 H 5.526347 6.123511 5.431217 6.168416 6.054660 43 H 4.999499 5.062628 4.689744 5.088638 5.344959 44 H 2.720260 1.089659 2.184909 2.813077 4.225133 45 H 3.297631 1.089279 2.176736 2.737721 4.183440 46 H 6.079779 4.222640 2.784074 2.169349 1.091280 47 H 6.848220 4.710745 3.511995 2.171219 1.091845 48 H 5.884005 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418947 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288421 6.767348 27 C 4.877297 7.243257 6.561708 10.530326 7.377808 28 C 6.126836 8.530621 7.910373 11.865954 8.755126 29 C 6.576016 8.989336 8.553930 12.910048 9.549221 30 C 5.870152 8.219094 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611899 11.479226 7.764552 32 H 6.785704 7.984591 7.082747 8.880372 7.163793 33 H 5.739850 7.647307 7.230533 11.274134 8.085514 34 H 2.440572 4.189883 3.175283 7.094582 3.780694 35 H 2.120352 4.267125 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205145 6.597053 2.932778 37 H 4.820226 2.742035 2.723898 4.581611 2.158310 38 H 6.858794 5.066147 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631904 2.673275 3.401501 40 H 3.784571 4.022158 2.686851 4.590148 2.148079 41 H 4.899744 7.145534 6.290537 9.775019 6.920295 42 H 7.639173 10.054605 9.629456 13.928006 10.619018 43 H 6.510931 8.775452 8.659524 13.611426 9.864673 44 H 3.387567 5.160660 5.010433 9.858834 6.122924 45 H 2.569592 3.956135 3.547225 8.105871 4.479195 46 H 2.769332 4.791464 4.198190 8.597378 5.102176 47 H 2.685131 4.464751 4.392195 9.447973 5.588144 48 H 3.436934 5.698755 5.407204 10.257764 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025834 7.925227 6.718584 27 C 8.702349 9.609266 9.365976 8.151927 7.069589 28 C 10.082452 10.990678 10.724885 9.489883 8.430602 29 C 10.839060 11.846241 11.706684 10.527061 9.387251 30 C 10.316603 11.422690 11.445183 10.360501 9.133007 31 C 8.963088 10.091950 10.173923 9.140499 7.882361 32 H 7.931979 8.370508 8.093615 7.335642 6.839899 33 H 9.088246 10.046391 10.106995 9.216745 8.168249 34 H 5.105091 5.995787 5.839286 4.726790 3.539104 35 H 6.797046 8.065452 8.393846 7.543034 6.170830 36 H 2.929240 4.246301 5.260326 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263749 9.056420 8.681521 7.414563 6.433124 42 H 11.915774 12.912215 12.744273 11.544221 10.425864 43 H 11.040890 12.199059 12.305123 11.267116 10.007132 44 H 7.076817 8.229028 8.539979 7.771983 6.543492 45 H 5.409926 6.503106 6.797979 6.086275 4.904953 46 H 6.455294 7.444998 7.325325 6.172291 4.940630 47 H 6.782594 7.941478 8.097265 7.135691 5.821637 48 H 7.837341 8.942419 8.944944 7.838015 6.554873 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626333 5.613498 6.430425 7.190287 7.201262 33 H 3.165501 3.688664 4.093319 4.082865 3.605986 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094210 36 H 7.308992 8.318912 9.601050 10.029753 9.215690 37 H 8.331532 9.142535 10.508405 11.151097 10.504482 38 H 10.046116 10.630307 12.013470 12.839000 12.368965 39 H 8.149191 8.191937 9.477359 10.607107 10.581928 40 H 5.904993 6.139356 7.478312 8.484649 8.322845 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987979 4.920353 4.975472 4.040173 45 H 3.461001 4.488555 5.708032 6.129182 5.423434 46 H 3.319638 3.649066 4.727846 5.433579 5.217388 47 H 4.007876 4.724285 5.633890 5.957079 5.405070 48 H 2.671969 3.194764 3.927384 4.236568 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466855 0.000000 33 H 3.108905 4.161388 0.000000 34 H 4.434594 5.023617 4.981145 0.000000 35 H 2.827908 7.126653 4.780199 3.483848 0.000000 36 H 7.860916 8.795495 8.574473 5.230531 5.211482 37 H 9.129057 8.393084 9.261685 5.632872 6.806448 38 H 11.022800 9.123191 10.880927 7.017991 8.931544 39 H 9.437735 7.382184 9.493413 5.012833 8.081814 40 H 7.130768 6.479338 7.590642 2.756819 5.632944 41 H 3.363415 5.279305 4.251836 3.182749 4.521280 42 H 3.383811 7.968654 4.847214 6.933354 6.052420 43 H 2.132497 7.987049 4.103278 6.554115 4.562710 44 H 2.800012 5.158781 2.677970 3.644749 2.561300 45 H 4.098946 4.602351 3.784051 2.559310 3.028770 46 H 4.242225 7.415055 6.258965 2.653790 3.060115 47 H 4.428844 8.596127 6.840301 3.881965 2.514162 48 H 3.069507 7.887987 5.750308 3.754780 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815207 10.099822 7.351945 5.456929 42 H 11.091021 12.233353 13.910163 11.583260 9.503005 43 H 9.723188 11.144955 13.113463 11.541374 9.239348 44 H 6.056318 7.087373 9.032865 8.286861 6.107827 45 H 4.864600 5.513141 7.318935 6.656150 4.598770 46 H 5.799019 6.885485 8.468970 6.399556 4.061863 47 H 5.351717 6.963015 8.869597 7.555379 5.164397 48 H 6.691919 8.110869 9.929644 8.105664 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974578 4.513872 0.000000 45 H 4.571389 7.186942 6.069494 1.770132 0.000000 46 H 3.490849 6.387298 6.050751 4.763303 4.411553 47 H 4.893553 6.870191 5.983267 4.909140 4.829102 48 H 3.557952 5.131632 4.544969 4.417826 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520979435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1399 612. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000317 0.000000800 0.000000307 2 9 0.000000375 0.000001090 0.000000642 3 9 -0.000000367 0.000000411 -0.000000050 4 8 -0.000000072 -0.000000019 -0.000000156 5 7 0.000000801 -0.000000125 0.000000204 6 7 0.000000647 -0.000000578 0.000000415 7 7 0.000000963 -0.000000660 0.000000326 8 7 -0.000000330 -0.000000048 0.000000133 9 7 -0.000000509 -0.000002095 -0.000001163 10 6 0.000000957 -0.000000697 0.000000250 11 6 0.000000890 0.000000003 0.000000641 12 6 0.000000539 0.000000180 0.000000350 13 6 -0.000000017 0.000000253 0.000000244 14 6 -0.000000179 0.000000706 0.000000019 15 6 -0.000000630 0.000000812 -0.000000067 16 6 0.000000196 0.000000283 0.000000264 17 6 0.000000036 0.000000234 0.000000087 18 6 -0.000000002 0.000000020 -0.000000491 19 6 -0.000000311 -0.000001831 -0.000000843 20 6 -0.000000280 -0.000000503 -0.000000339 21 6 -0.000000103 -0.000000632 -0.000000442 22 6 -0.000000262 -0.000001023 -0.000000472 23 6 -0.000000341 -0.000001339 -0.000000804 24 6 -0.000000494 -0.000001185 -0.000000886 25 6 -0.000000535 -0.000000734 -0.000000549 26 6 0.000000040 0.000000529 0.000000276 27 6 -0.000000020 0.000000351 -0.000000064 28 6 -0.000000261 0.000000629 0.000000098 29 6 -0.000000001 0.000000922 0.000000389 30 6 0.000000215 0.000001111 0.000000470 31 6 -0.000000031 0.000001062 0.000000447 32 1 0.000001010 -0.000001146 0.000000200 33 1 0.000000965 0.000000182 0.000000708 34 1 -0.000000214 -0.000000170 -0.000000111 35 1 -0.000000050 0.000000974 0.000000351 36 1 -0.000000069 0.000000267 0.000000074 37 1 0.000000094 -0.000000494 -0.000000139 38 1 -0.000000038 -0.000001217 -0.000000476 39 1 -0.000000640 -0.000001386 -0.000000932 40 1 -0.000000531 -0.000000647 -0.000000541 41 1 -0.000000292 0.000000087 -0.000000133 42 1 -0.000000062 0.000001098 0.000000420 43 1 0.000000274 0.000001411 0.000000748 44 1 0.000000617 0.000000472 0.000000562 45 1 0.000000494 0.000000019 0.000000373 46 1 -0.000000748 0.000000552 -0.000000251 47 1 -0.000000767 0.000001048 -0.000000065 48 1 -0.000000641 0.000001023 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000622 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 0.000000065 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.96D-11 DEPred=-1.03D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.88223487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91522 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 0.00002 0.00002 1.27114 D6 -0.83631 0.00000 0.00000 0.00002 0.00002 -0.83629 D7 -2.93514 -0.00000 0.00000 0.00001 0.00001 -2.93512 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 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0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.180962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978070 7.926472 6.673693 2 9 0 -1.989211 10.819228 2.821664 3 9 0 2.367835 9.375981 -0.054666 4 8 0 1.084458 8.418409 4.470098 5 7 0 1.125804 11.197571 5.089233 6 7 0 2.143288 10.918582 5.935486 7 7 0 2.702026 12.623193 4.566727 8 7 0 -0.492367 7.381512 6.489985 9 7 0 3.769350 4.254639 11.990018 10 6 0 3.060266 11.796735 5.583503 11 6 0 1.480115 12.213147 4.284105 12 6 0 -0.101842 10.427975 5.115940 13 6 0 -0.055083 9.191367 4.179761 14 6 0 -1.351208 8.339292 4.373914 15 6 0 -1.368991 7.117965 3.444003 16 6 0 -1.478379 7.879597 5.803379 17 6 0 -2.193851 7.228690 8.034191 18 6 0 -0.874544 7.012726 7.765497 19 6 0 2.985412 4.722445 11.278551 20 6 0 0.121011 6.429784 8.682254 21 6 0 -0.114443 6.371356 10.060176 22 6 0 0.818247 5.810032 10.914135 23 6 0 2.013894 5.301794 10.397202 24 6 0 2.264388 5.361776 9.023714 25 6 0 1.322445 5.922278 8.177941 26 6 0 0.069880 9.649345 2.730044 27 6 0 1.179060 9.294874 1.966319 28 6 0 1.283553 9.734269 0.658475 29 6 0 0.320783 10.524749 0.057932 30 6 0 -0.791029 10.885621 0.808378 31 6 0 -0.892846 10.445714 2.114706 32 1 0 4.018834 11.848142 6.080693 33 1 0 0.825014 12.618433 3.526613 34 1 0 0.912613 7.973340 5.323025 35 1 0 -2.207700 8.974820 4.140709 36 1 0 -2.744112 7.002909 8.934808 37 1 0 -1.027509 6.782160 10.475305 38 1 0 0.628929 5.770846 11.980389 39 1 0 3.191634 4.967544 8.624536 40 1 0 1.511180 5.963416 7.112486 41 1 0 1.954054 8.677419 2.399062 42 1 0 0.441171 10.847242 -0.969018 43 1 0 -1.579480 11.502577 0.394497 44 1 0 -0.929785 11.081055 4.841433 45 1 0 -0.239998 10.104719 6.146934 46 1 0 -0.486888 6.499188 3.616917 47 1 0 -2.259995 6.514160 3.627464 48 1 0 -1.377274 7.427919 2.397754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917724 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647791 4.234231 4.799739 0.000000 5 N 5.482005 3.871477 5.596474 2.847591 0.000000 6 N 5.977121 5.175260 6.189666 3.085344 1.352499 7 N 7.665637 5.320456 5.658034 4.506226 2.188581 8 N 2.551362 5.245476 7.415600 2.764322 4.375259 9 N 9.342020 12.661499 13.163084 9.005266 10.139697 10 C 7.254581 5.837851 6.174824 4.068976 2.084573 11 C 6.630319 4.014719 5.259514 3.819839 1.343563 12 C 4.117863 2.996489 5.825905 2.421317 1.449175 13 C 4.045184 2.869706 4.882108 1.407236 2.499297 14 C 2.847118 2.994430 5.875230 2.438848 3.849289 15 C 3.697799 3.804119 5.594925 2.960311 5.057071 16 C 1.734565 4.218176 7.165837 2.938723 4.277935 17 C 1.718387 6.332794 9.531497 4.986532 5.953562 18 C 2.540037 6.338251 8.789365 4.083294 5.355064 19 C 8.187406 11.551475 12.266972 7.976767 9.148391 20 C 3.984808 7.620156 9.490103 4.756587 6.054023 21 C 4.699682 8.700252 10.839719 6.072624 7.038525 22 C 6.072289 9.922800 11.637517 6.957019 7.940381 23 C 6.758192 10.190962 11.223449 6.760747 7.982695 24 C 6.291552 9.292057 9.926809 5.609872 7.129728 25 C 4.977347 7.977274 8.988700 4.476093 6.116167 26 C 5.273581 2.369995 3.620764 2.360585 3.012931 27 C 6.427567 3.618455 2.346091 2.654440 3.657278 28 C 7.590284 4.070320 1.346331 4.037276 4.668806 29 C 7.835928 3.614001 2.350056 4.948442 5.139527 30 C 6.923990 2.343794 3.605867 4.797164 4.700774 31 C 5.610624 1.356952 4.059870 3.683418 3.672608 32 H 8.042873 6.912058 6.817625 4.792457 3.126637 33 H 6.810437 3.413790 5.071425 4.312502 2.133332 34 H 4.118727 4.772470 5.744965 0.977292 3.239718 35 H 2.847545 2.278038 6.220741 3.355055 4.117349 36 H 2.453639 7.246012 10.610094 6.049398 6.881851 37 H 4.423392 8.706378 11.363827 6.572688 7.289882 38 H 6.768913 10.780680 12.683191 7.976313 8.785457 39 H 7.115215 9.734305 9.769417 5.797242 7.455149 40 H 4.919298 7.364971 7.984205 3.631983 5.624806 41 H 6.569797 4.507247 2.584567 2.261078 3.778119 42 H 8.867532 4.502978 2.590885 5.991413 6.106870 43 H 7.360223 2.554601 4.506157 5.763608 5.426982 44 H 4.183783 2.295737 6.144377 3.359277 2.073747 45 H 3.538258 3.824617 6.766956 2.722059 2.044131 46 H 4.193687 4.642429 5.468628 2.623062 5.181051 47 H 3.433623 4.388194 6.570001 3.939741 5.961102 48 H 4.592903 3.472052 4.882126 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432596 0.000000 9 N 9.149293 11.237309 7.628232 0.000000 10 C 1.317533 1.358382 5.739086 9.921161 0.000000 11 C 2.200627 1.319500 5.665800 11.311920 2.087753 12 C 2.439869 3.603096 3.364736 10.017442 3.477219 13 C 3.301315 4.419143 2.967142 9.999884 4.296956 14 C 4.615490 5.900652 2.476430 10.045374 5.733945 15 C 5.743543 6.938388 3.180555 10.374756 6.788716 16 C 4.729625 6.442577 1.300667 8.885577 5.999301 17 C 6.068825 8.068059 2.302819 7.749407 7.380965 18 C 5.264215 7.382502 1.381663 6.857067 6.567387 19 C 8.224939 10.370666 6.488139 1.157405 9.082111 20 C 5.637698 7.871310 2.467400 5.383580 6.858982 21 C 6.541229 8.786122 3.729545 4.825829 7.717131 22 C 7.255340 9.500388 4.874460 3.505107 8.323635 23 C 7.174396 9.384607 5.086543 2.591374 8.151739 24 C 6.358452 8.531380 4.254270 3.505655 7.340107 25 C 5.537639 7.736044 2.876126 4.827038 6.652847 26 C 4.023039 4.375543 4.426776 11.337374 4.657888 27 C 4.395504 4.489906 5.188273 11.514691 4.783541 28 C 5.476184 5.062843 6.534207 12.830019 5.627288 29 C 6.166220 5.513894 7.205030 13.913359 6.297194 30 C 5.907499 5.417174 6.681964 13.776648 6.201969 31 C 4.903068 4.865895 5.356565 12.553377 5.430001 32 H 2.098294 2.150995 6.361544 9.625157 1.081061 33 H 3.229553 2.145934 6.159741 12.257707 3.146797 34 H 3.250249 5.039357 1.919903 8.150980 4.393018 35 H 5.092203 6.131682 3.316639 10.936950 6.147871 36 H 6.943709 8.962597 3.345273 7.701460 8.240316 37 H 6.911866 9.107052 4.065511 5.629616 8.110832 38 H 8.082902 10.306055 5.830616 3.487293 9.118272 39 H 6.613990 8.678392 4.894427 3.488332 7.476830 40 H 5.132110 7.228529 2.532332 5.639997 6.226159 41 H 4.191052 4.563701 4.939635 10.716469 4.592875 42 H 7.111573 6.237784 8.277651 14.915623 7.120164 43 H 6.700941 6.082317 7.437739 14.683279 6.967033 44 H 3.266057 3.955213 4.073779 10.944591 4.121089 45 H 2.527279 4.182735 2.756308 9.189120 3.751282 46 H 5.641332 6.969559 3.005502 9.657245 6.671863 47 H 6.641897 7.926169 3.474310 10.554181 7.748346 48 H 6.090537 6.952411 4.187072 11.338826 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.390999 1.551714 0.000000 14 C 4.799084 2.544428 1.563224 0.000000 15 C 5.897801 3.918827 2.562555 1.535152 0.000000 16 C 5.462649 2.976853 2.526391 1.506938 2.481674 17 C 7.239197 4.809169 4.825253 3.916773 4.665027 18 C 6.686471 4.391030 4.274985 3.672849 4.350961 19 C 10.358514 8.947736 8.922371 8.919746 9.277903 20 C 7.391763 5.362255 5.284865 4.937149 5.489351 21 C 8.368520 6.395450 6.521907 6.142958 6.775328 22 C 9.240955 7.469339 7.586035 7.340176 7.892881 23 C 9.242385 7.658054 7.620107 7.538588 7.942882 24 C 8.367811 6.821738 6.596181 6.599908 6.886133 25 C 7.400125 5.630786 5.345089 5.240324 5.575273 26 C 3.313148 2.515602 1.525463 2.537329 2.997994 27 C 3.738861 3.583957 2.536365 3.621037 3.662656 28 C 4.396437 4.719062 3.806066 4.763656 4.651903 29 C 4.696305 5.076557 4.348408 5.118543 5.091855 30 C 4.359025 4.386287 3.844260 4.417085 4.634198 31 C 3.668931 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464034 5.221953 6.637957 7.639069 33 H 1.080374 2.860617 3.598049 4.874927 5.922468 34 H 4.401974 2.664064 1.930564 2.481858 3.077029 35 H 4.909918 2.738132 2.163833 1.091722 2.153309 36 H 8.162090 5.770304 5.884785 4.952560 5.661548 37 H 8.608993 6.547642 6.810564 6.305269 7.047595 38 H 10.072763 8.327276 8.545036 8.268997 8.869966 39 H 8.617853 7.278292 6.938147 7.076291 7.229214 40 H 6.860017 5.149788 4.633975 4.619289 4.804804 41 H 4.034770 3.830481 2.733433 3.865117 3.816599 42 H 5.526337 6.123510 5.431216 6.168416 6.054663 43 H 4.999508 5.062629 4.689744 5.088638 5.344961 44 H 2.720270 1.089659 2.184911 2.813083 4.225138 45 H 3.297634 1.089279 2.176736 2.737722 4.183439 46 H 6.079766 4.222641 2.784075 2.169349 1.091280 47 H 6.848215 4.710746 3.511995 2.171218 1.091845 48 H 5.883996 4.244479 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699667 0.000000 20 C 3.598322 2.533145 1.473565 4.226176 0.000000 21 C 4.717566 3.027140 2.500932 3.716510 1.399114 22 C 5.973057 4.402205 3.771729 2.451989 2.418992 23 C 6.320146 5.196333 4.265705 1.433970 2.792206 24 C 5.542408 4.933601 3.763196 2.452123 2.418946 25 C 4.161040 3.753893 2.487157 3.717370 1.398334 26 C 3.869690 6.254440 5.761899 10.288423 6.767347 27 C 4.877297 7.243253 6.561704 10.530322 7.377804 28 C 6.126836 8.530618 7.910369 11.865948 8.755122 29 C 6.576015 8.989332 8.553927 12.910045 9.549219 30 C 5.870151 8.219089 7.962901 12.722844 9.093087 31 C 4.531459 6.861644 6.611897 11.479231 7.764553 32 H 6.785691 7.984544 7.082723 8.880385 7.163780 33 H 5.739848 7.647296 7.230532 11.274151 8.085520 34 H 2.440568 4.189874 3.175277 7.094583 3.780691 35 H 2.120353 4.267126 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820222 2.742040 2.723898 4.581612 2.158309 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870668 4.631903 2.673274 3.401500 40 H 3.784570 4.022153 2.686848 4.590148 2.148078 41 H 4.899744 7.145530 6.290532 9.775011 6.920290 42 H 7.639172 10.054602 9.629453 13.928002 10.619015 43 H 6.510930 8.775448 8.659523 13.611431 9.864675 44 H 3.387570 5.160647 5.010439 9.858862 6.122940 45 H 2.569588 3.956112 3.547227 8.105901 4.479210 46 H 2.769332 4.791472 4.198180 8.597344 5.102156 47 H 2.685135 4.464770 4.392193 9.447945 5.588131 48 H 3.436935 5.698764 5.407198 10.257737 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031813 9.070817 9.025835 7.925238 6.718596 27 C 8.702335 9.609252 9.365972 8.151934 7.069598 28 C 10.082438 10.990665 10.724879 9.489887 8.430608 29 C 10.839049 11.846230 11.706681 10.527067 9.387258 30 C 10.316595 11.422684 11.445185 10.360511 9.133017 31 C 8.963080 10.091945 10.173927 9.140512 7.882373 32 H 7.931925 8.370465 8.093621 7.335694 6.839944 33 H 9.088234 10.046385 10.107009 9.216778 8.168279 34 H 5.105076 5.995776 5.839285 4.726803 3.539120 35 H 6.797046 8.065453 8.393848 7.543036 6.170833 36 H 2.929245 4.246304 5.260324 5.271270 4.275219 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082823 41 H 8.263732 9.056403 8.681513 7.414568 6.433131 42 H 11.915762 12.912203 12.744270 11.544226 10.425870 43 H 11.040884 12.199055 12.305127 11.267127 10.007143 44 H 7.076815 8.229034 8.540004 7.772025 6.543531 45 H 5.409919 6.503109 6.798007 6.086323 4.905001 46 H 6.455281 7.444979 7.325294 6.172251 4.940592 47 H 6.782593 7.941470 8.097241 7.135653 5.821601 48 H 7.837333 8.942406 8.944920 7.837984 6.554846 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374710 2.713572 2.389448 1.382164 32 H 5.626349 5.613517 6.430449 7.190313 7.201287 33 H 3.165476 3.688620 4.093272 4.082832 3.605972 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762667 4.037394 4.989144 5.046243 4.094209 36 H 7.308985 8.318907 9.601046 10.029749 9.215685 37 H 8.331512 9.142512 10.508383 11.151078 10.504466 38 H 10.046102 10.630288 12.013450 12.838985 12.368954 39 H 8.149211 8.191953 9.477371 10.607121 10.581945 40 H 5.905016 6.139377 7.478329 8.484665 8.322863 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987976 4.920349 4.975468 4.040171 45 H 3.461001 4.488554 5.708032 6.129180 5.423433 46 H 3.319641 3.649070 4.727852 5.433585 5.217393 47 H 4.007875 4.724285 5.633891 5.957080 5.405070 48 H 2.671967 3.194762 3.927384 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466874 0.000000 33 H 3.108896 4.161389 0.000000 34 H 4.434594 5.023620 4.981130 0.000000 35 H 2.827907 7.126656 4.780207 3.483846 0.000000 36 H 7.860908 8.795435 8.574458 5.230521 5.211483 37 H 9.129041 8.392995 9.261655 5.632848 6.806447 38 H 11.022790 9.123124 10.880911 7.017974 8.931545 39 H 9.437755 7.382278 9.493461 5.012856 8.081817 40 H 7.130788 6.479423 7.590689 2.756855 5.632946 41 H 3.363415 5.279319 4.251787 3.182747 4.521280 42 H 3.383811 7.968683 4.847181 6.933352 6.052420 43 H 2.132497 7.987075 4.103277 6.554115 4.562710 44 H 2.800012 5.158780 2.677985 3.644757 2.561309 45 H 4.098945 4.602343 3.784058 2.559319 3.028772 46 H 4.242229 7.415054 6.258945 2.653776 3.060115 47 H 4.428843 8.596126 6.840293 3.881955 2.514161 48 H 3.069507 7.887991 5.750291 3.754767 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708604 2.455977 0.000000 39 H 6.282679 4.951702 4.298197 0.000000 40 H 4.744355 4.292300 4.950952 2.470219 0.000000 41 H 8.221478 8.815182 10.099799 7.351959 5.456951 42 H 11.091018 12.233334 13.910147 11.583271 9.503020 43 H 9.723183 11.144941 13.113455 11.541392 9.239365 44 H 6.056300 7.087352 9.032862 8.286916 6.107881 45 H 4.864571 5.513109 7.318927 6.656214 4.598837 46 H 5.799031 6.885480 8.468955 6.399508 4.061814 47 H 5.351742 6.963029 8.869597 7.555329 5.164345 48 H 6.691932 8.110868 9.929634 8.105626 5.719846 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524215 0.000000 44 H 4.478746 5.974574 4.513871 0.000000 45 H 4.571389 7.186940 6.069494 1.770132 0.000000 46 H 3.490853 6.387304 6.050755 4.763308 4.411552 47 H 4.893553 6.870192 5.983267 4.909146 4.829102 48 H 3.557949 5.131634 4.544971 4.417830 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524396111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000010 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3098. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000627 0.000000283 2 9 0.000000402 0.000001150 0.000000647 3 9 -0.000000144 0.000000323 -0.000000247 4 8 -0.000000021 -0.000000253 -0.000000079 5 7 0.000000464 -0.000000112 0.000000702 6 7 0.000000949 -0.000000622 0.000000081 7 7 0.000001222 -0.000000178 0.000000889 8 7 -0.000000472 0.000000455 -0.000000610 9 7 -0.000000442 -0.000002083 -0.000001124 10 6 0.000000985 -0.000000895 0.000000009 11 6 0.000000646 -0.000000532 0.000000349 12 6 0.000000558 0.000000183 0.000000300 13 6 -0.000000252 0.000000336 0.000000120 14 6 -0.000000007 0.000000935 0.000000254 15 6 -0.000000845 0.000000804 -0.000000041 16 6 0.000000251 0.000000297 -0.000000076 17 6 -0.000000158 0.000000276 -0.000000012 18 6 -0.000000379 -0.000000255 0.000000509 19 6 -0.000000626 -0.000001727 -0.000001078 20 6 -0.000000214 -0.000000468 -0.000000484 21 6 -0.000000065 -0.000000784 -0.000000117 22 6 -0.000000150 -0.000001113 -0.000000606 23 6 -0.000000287 -0.000001344 -0.000000705 24 6 -0.000000535 -0.000001119 -0.000000677 25 6 -0.000000240 -0.000000775 -0.000000566 26 6 0.000000047 0.000000649 0.000000095 27 6 -0.000000233 0.000000362 0.000000193 28 6 -0.000000458 0.000000646 0.000000334 29 6 0.000000045 0.000000985 0.000000183 30 6 0.000000098 0.000001133 0.000000691 31 6 0.000000336 0.000000811 0.000000446 32 1 0.000000980 -0.000001133 0.000000176 33 1 0.000000918 0.000000316 0.000000635 34 1 -0.000000108 -0.000000102 -0.000000182 35 1 0.000000033 0.000000953 0.000000435 36 1 -0.000000039 0.000000251 0.000000069 37 1 0.000000046 -0.000000533 -0.000000121 38 1 -0.000000093 -0.000001233 -0.000000544 39 1 -0.000000625 -0.000001330 -0.000000973 40 1 -0.000000470 -0.000000634 -0.000000605 41 1 -0.000000335 0.000000113 -0.000000185 42 1 -0.000000067 0.000001107 0.000000388 43 1 0.000000245 0.000001446 0.000000734 44 1 0.000000659 0.000000434 0.000000543 45 1 0.000000425 0.000000087 0.000000321 46 1 -0.000000706 0.000000550 -0.000000252 47 1 -0.000000699 0.000001049 -0.000000086 48 1 -0.000000637 0.000000947 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000100 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= 2.00D-11 DEPred=-2.18D-11 R=-9.17D-01 Trust test=-9.17D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.97340819D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31050 0.68950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84682 -0.00000 -0.00000 0.00000 -0.00000 1.84682 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 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0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.562097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978075 7.926454 6.673686 2 9 0 -1.989202 10.819238 2.821673 3 9 0 2.367827 9.375973 -0.054673 4 8 0 1.084457 8.418396 4.470092 5 7 0 1.125814 11.197563 5.089230 6 7 0 2.143314 10.918561 5.935461 7 7 0 2.702024 12.623200 4.566725 8 7 0 -0.492368 7.381515 6.489987 9 7 0 3.769350 4.254660 11.990031 10 6 0 3.060284 11.796723 5.583478 11 6 0 1.480110 12.213155 4.284115 12 6 0 -0.101831 10.427967 5.115943 13 6 0 -0.055080 9.191362 4.179760 14 6 0 -1.351210 8.339294 4.373915 15 6 0 -1.369004 7.117970 3.444000 16 6 0 -1.478380 7.879595 5.803379 17 6 0 -2.193857 7.228674 8.034185 18 6 0 -0.874547 7.012720 7.765496 19 6 0 2.985412 4.722461 11.278561 20 6 0 0.121009 6.429784 8.682256 21 6 0 -0.114457 6.371337 10.060175 22 6 0 0.818233 5.810018 10.914137 23 6 0 2.013893 5.301804 10.397209 24 6 0 2.264399 5.361805 9.023725 25 6 0 1.322455 5.922302 8.177949 26 6 0 0.069882 9.649343 2.730044 27 6 0 1.179058 9.294868 1.966315 28 6 0 1.283549 9.734266 0.658472 29 6 0 0.320782 10.524752 0.057933 30 6 0 -0.791025 10.885630 0.808384 31 6 0 -0.892841 10.445720 2.114711 32 1 0 4.018859 11.848123 6.080653 33 1 0 0.824995 12.618455 3.526642 34 1 0 0.912615 7.973332 5.323021 35 1 0 -2.207698 8.974829 4.140715 36 1 0 -2.744120 7.002886 8.934798 37 1 0 -1.027534 6.782122 10.475301 38 1 0 0.628906 5.770818 11.980388 39 1 0 3.191655 4.967592 8.624551 40 1 0 1.511200 5.963454 7.112497 41 1 0 1.954049 8.677408 2.399054 42 1 0 0.441168 10.847247 -0.969016 43 1 0 -1.579474 11.502591 0.394507 44 1 0 -0.929775 11.081049 4.841442 45 1 0 -0.239983 10.104709 6.146937 46 1 0 -0.486902 6.499188 3.616908 47 1 0 -2.260009 6.514169 3.627463 48 1 0 -1.377289 7.427926 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917731 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647795 4.234231 4.799738 0.000000 5 N 5.482022 3.871469 5.596474 2.847598 0.000000 6 N 5.977148 5.175251 6.189644 3.085338 1.352499 7 N 7.665653 5.320441 5.658047 4.506245 2.188582 8 N 2.551362 5.245473 7.415602 2.764322 4.375256 9 N 9.342020 12.661493 13.163092 9.005267 10.139686 10 C 7.254606 5.837838 6.174809 4.068982 2.084573 11 C 6.630329 4.014706 5.259536 3.819859 1.343563 12 C 4.117876 2.996488 5.825906 2.421318 1.449174 13 C 4.045190 2.869706 4.882108 1.407236 2.499298 14 C 2.847117 2.994430 5.875230 2.438848 3.849289 15 C 3.697787 3.804119 5.594926 2.960311 5.057072 16 C 1.734565 4.218177 7.165837 2.938723 4.277938 17 C 1.718387 6.332797 9.531499 4.986536 5.953576 18 C 2.540037 6.338251 8.789369 4.083297 5.355069 19 C 8.187407 11.551469 12.266979 7.976768 9.148381 20 C 3.984808 7.620153 9.490108 4.756589 6.054022 21 C 4.699682 8.700254 10.839729 6.072634 7.038539 22 C 6.072288 9.922800 11.637528 6.957027 7.940390 23 C 6.758192 10.190957 11.223456 6.760749 7.982688 24 C 6.291553 9.292048 9.926810 5.609865 7.129705 25 C 4.977348 7.977265 8.988699 4.476085 6.116146 26 C 5.273585 2.369995 3.620765 2.360585 3.012928 27 C 6.427569 3.618454 2.346091 2.654440 3.657278 28 C 7.590285 4.070320 1.346332 4.037276 4.668805 29 C 7.835930 3.614001 2.350057 4.948442 5.139523 30 C 6.923993 2.343793 3.605867 4.797164 4.700768 31 C 5.610629 1.356952 4.059869 3.683418 3.672602 32 H 8.042902 6.912045 6.817600 4.792458 3.126637 33 H 6.810440 3.413776 5.071473 4.312530 2.133332 34 H 4.118733 4.772470 5.744966 0.977292 3.239719 35 H 2.847545 2.278039 6.220741 3.355054 4.117345 36 H 2.453639 7.246016 10.610096 6.049403 6.881868 37 H 4.423391 8.706385 11.363841 6.572704 7.289910 38 H 6.768912 10.780682 12.683205 7.976325 8.785474 39 H 7.115217 9.734292 9.769414 5.797229 7.455115 40 H 4.919301 7.364960 7.984198 3.631963 5.624769 41 H 6.569798 4.507247 2.584567 2.261077 3.778121 42 H 8.867534 4.502978 2.590885 5.991413 6.106866 43 H 7.360226 2.554600 4.506157 5.763608 5.426975 44 H 4.183792 2.295735 6.144380 3.359278 2.073746 45 H 3.538277 3.824618 6.766956 2.722059 2.044133 46 H 4.193676 4.642428 5.468627 2.623061 5.181054 47 H 3.433605 4.388195 6.570002 3.939741 5.961103 48 H 4.592892 3.472052 4.882128 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432600 0.000000 9 N 9.149283 11.237309 7.628233 0.000000 10 C 1.317533 1.358382 5.739090 9.921159 0.000000 11 C 2.200627 1.319500 5.665800 11.311914 2.087753 12 C 2.439870 3.603095 3.364727 10.017427 3.477219 13 C 3.301309 4.419149 2.967139 9.999881 4.296955 14 C 4.615489 5.900655 2.476431 10.045376 5.733945 15 C 5.743539 6.938396 3.180563 10.374771 6.788717 16 C 4.729633 6.442584 1.300667 8.885577 5.999310 17 C 6.068852 8.068076 2.302819 7.749408 7.380991 18 C 5.264229 7.382512 1.381664 6.857067 6.567403 19 C 8.224932 10.370667 6.488140 1.157405 9.082112 20 C 5.637705 7.871318 2.467400 5.383580 6.858993 21 C 6.541257 8.786145 3.729547 4.825829 7.717163 22 C 7.255361 9.500408 4.874462 3.505107 8.323662 23 C 7.174392 9.384611 5.086544 2.591374 8.151743 24 C 6.358425 8.531367 4.254270 3.505655 7.340088 25 C 5.537614 7.736032 2.876126 4.827037 6.652830 26 C 4.023025 4.375545 4.426775 11.337373 4.657878 27 C 4.395485 4.489917 5.188274 11.514694 4.783530 28 C 5.476163 5.062850 6.534209 12.830024 5.627272 29 C 6.166201 5.513891 7.205031 13.913361 6.297175 30 C 5.907482 5.417164 6.681963 13.776647 6.201951 31 C 4.903055 4.865886 5.356564 12.553374 5.429986 32 H 2.098294 2.150995 6.361550 9.625159 1.081061 33 H 3.229553 2.145934 6.159740 12.257701 3.146797 34 H 3.250243 5.039370 1.919904 8.150980 4.393021 35 H 5.092201 6.131677 3.316638 10.936949 6.147868 36 H 6.943742 8.962616 3.345273 7.701460 8.240348 37 H 6.911914 9.107089 4.065514 5.629615 8.110882 38 H 8.082935 10.306084 5.830618 3.487294 9.118311 39 H 6.613944 8.678365 4.894426 3.488332 7.476791 40 H 5.132063 7.228502 2.532331 5.639996 6.226121 41 H 4.191033 4.563720 4.939638 10.716475 4.592868 42 H 7.111553 6.237781 8.277652 14.915626 7.120144 43 H 6.700926 6.082302 7.437738 14.683276 6.967014 44 H 3.266060 3.955207 4.073767 10.944573 4.121089 45 H 2.527287 4.182735 2.756296 9.189100 3.751287 46 H 5.641328 6.969571 3.005513 9.657265 6.671866 47 H 6.641896 7.926175 3.474318 10.554198 7.748347 48 H 6.090531 6.952418 4.187079 11.338842 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391007 1.551714 0.000000 14 C 4.799087 2.544427 1.563223 0.000000 15 C 5.897809 3.918826 2.562556 1.535152 0.000000 16 C 5.462652 2.976853 2.526392 1.506938 2.481673 17 C 7.239207 4.809177 4.825257 3.916773 4.665022 18 C 6.686475 4.391028 4.274987 3.672850 4.350965 19 C 10.358509 8.947722 8.922368 8.919748 9.277917 20 C 7.391764 5.362248 5.284864 4.937151 5.489359 21 C 8.368534 6.395454 6.521913 6.142961 6.775332 22 C 9.240965 7.469338 7.586040 7.340179 7.892889 23 C 9.242382 7.658042 7.620104 7.538590 7.942895 24 C 8.367796 6.821715 6.596172 6.599909 6.886150 25 C 7.400111 5.630763 5.345079 5.240326 5.575289 26 C 3.313157 2.515602 1.525463 2.537329 2.997995 27 C 3.738881 3.583957 2.536365 3.621037 3.662656 28 C 4.396454 4.719063 3.806066 4.763656 4.651903 29 C 4.696313 5.076558 4.348408 5.118543 5.091855 30 C 4.359023 4.386287 3.844260 4.417085 4.634198 31 C 3.668929 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464034 5.221950 6.637957 7.639068 33 H 1.080374 2.860616 3.598063 4.874931 5.922482 34 H 4.401986 2.664060 1.930564 2.481860 3.077035 35 H 4.909913 2.738130 2.163833 1.091722 2.153310 36 H 8.162100 5.770314 5.884790 4.952559 5.661542 37 H 8.609018 6.547658 6.810576 6.305273 7.047595 38 H 10.072780 8.327282 8.545043 8.269000 8.869971 39 H 8.617828 7.278260 6.938133 7.076292 7.229235 40 H 6.859991 5.149755 4.633958 4.619290 4.804826 41 H 4.034796 3.830481 2.733434 3.865117 3.816600 42 H 5.526345 6.123510 5.431217 6.168416 6.054663 43 H 4.999500 5.062629 4.689744 5.088638 5.344960 44 H 2.720261 1.089659 2.184909 2.813078 4.225134 45 H 3.297631 1.089279 2.176736 2.737722 4.183439 46 H 6.079779 4.222640 2.784075 2.169349 1.091280 47 H 6.848221 4.710745 3.511995 2.171218 1.091845 48 H 5.884005 4.244479 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027139 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161040 3.753895 2.487157 3.717370 1.398334 26 C 3.869691 6.254443 5.761901 10.288422 6.767348 27 C 4.877297 7.243256 6.561707 10.530325 7.377807 28 C 6.126836 8.530620 7.910372 11.865952 8.755125 29 C 6.576016 8.989334 8.553929 12.910047 9.549220 30 C 5.870151 8.219091 7.962902 12.722843 9.093087 31 C 4.531460 6.861647 6.611898 11.479229 7.764553 32 H 6.785701 7.984576 7.082743 8.880390 7.163796 33 H 5.739849 7.647297 7.230531 11.274146 8.085517 34 H 2.440571 4.189880 3.175281 7.094583 3.780693 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820225 2.742037 2.723898 4.581612 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184496 5.870670 4.631903 2.673274 3.401501 40 H 3.784570 4.022156 2.686850 4.590148 2.148079 41 H 4.899744 7.145533 6.290535 9.775017 6.920294 42 H 7.639173 10.054604 9.629455 13.928005 10.619018 43 H 6.510931 8.775449 8.659523 13.611429 9.864674 44 H 3.387565 5.160649 5.010433 9.858845 6.122929 45 H 2.569590 3.956123 3.547224 8.105883 4.479199 46 H 2.769332 4.791469 4.198186 8.597363 5.102168 47 H 2.685133 4.464760 4.392195 9.447961 5.588139 48 H 3.436935 5.698760 5.407201 10.257752 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031819 9.070822 9.025835 7.925232 6.718590 27 C 8.702343 9.609260 9.365975 8.151931 7.069594 28 C 10.082447 10.990673 10.724883 9.489886 8.430606 29 C 10.839056 11.846237 11.706683 10.527065 9.387255 30 C 10.316599 11.422687 11.445185 10.360506 9.133012 31 C 8.963084 10.091947 10.173925 9.140505 7.882367 32 H 7.931966 8.370501 8.093630 7.335675 6.839928 33 H 9.088240 10.046389 10.107005 9.216766 8.168267 34 H 5.105085 5.995783 5.839286 4.726796 3.539111 35 H 6.797046 8.065453 8.393847 7.543035 6.170831 36 H 2.929242 4.246302 5.260325 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263743 9.056414 8.681518 7.414567 6.433128 42 H 11.915769 12.912210 12.744273 11.544225 10.425868 43 H 11.040887 12.199057 12.305125 11.267121 10.007137 44 H 7.076814 8.229029 8.539988 7.772000 6.543507 45 H 5.409922 6.503106 6.797990 6.086294 4.904972 46 H 6.455288 7.444990 7.325312 6.172274 4.940614 47 H 6.782594 7.941475 8.097255 7.135675 5.821622 48 H 7.837338 8.942414 8.944934 7.838002 6.554861 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626334 5.613499 6.430425 7.190288 7.201264 33 H 3.165500 3.688660 4.093314 4.082862 3.605986 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094209 36 H 7.308989 8.318910 9.601048 10.029751 9.215687 37 H 8.331523 9.142526 10.508396 11.151089 10.504475 38 H 10.046111 10.630299 12.013462 12.838994 12.368961 39 H 8.149201 8.191945 9.477366 10.607114 10.581936 40 H 5.905004 6.139367 7.478321 8.484657 8.322854 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987978 4.920352 4.975471 4.040173 45 H 3.461001 4.488554 5.708032 6.129181 5.423434 46 H 3.319641 3.649069 4.727851 5.433583 5.217391 47 H 4.007876 4.724287 5.633892 5.957081 5.405071 48 H 2.671969 3.194764 3.927386 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466857 0.000000 33 H 3.108905 4.161389 0.000000 34 H 4.434594 5.023621 4.981147 0.000000 35 H 2.827908 7.126654 4.780201 3.483847 0.000000 36 H 7.860912 8.795474 8.574459 5.230527 5.211482 37 H 9.129050 8.393056 9.261668 5.632863 6.806448 38 H 11.022795 9.123174 10.880920 7.017984 8.931545 39 H 9.437744 7.382235 9.493443 5.012843 8.081815 40 H 7.130777 6.479382 7.590670 2.756835 5.632945 41 H 3.363415 5.279304 4.251832 3.182748 4.521280 42 H 3.383811 7.968655 4.847210 6.933353 6.052420 43 H 2.132497 7.987052 4.103279 6.554115 4.562710 44 H 2.800013 5.158781 2.677972 3.644752 2.561302 45 H 4.098946 4.602350 3.784051 2.559314 3.028772 46 H 4.242228 7.415055 6.258965 2.653784 3.060115 47 H 4.428844 8.596127 6.840301 3.881960 2.514162 48 H 3.069508 7.887986 5.750308 3.754774 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708601 2.455976 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744360 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815197 10.099813 7.351952 5.456940 42 H 11.091020 12.233345 13.910157 11.583266 9.503013 43 H 9.723185 11.144948 13.113459 11.541382 9.239356 44 H 6.056305 7.087361 9.032862 8.286884 6.107849 45 H 4.864584 5.513126 7.318930 6.656176 4.598798 46 H 5.799025 6.885483 8.468964 6.399535 4.061842 47 H 5.351730 6.963022 8.869597 7.555358 5.164375 48 H 6.691925 8.110869 9.929640 8.105648 5.719866 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974578 4.513872 0.000000 45 H 4.571388 7.186941 6.069495 1.770132 0.000000 46 H 3.490852 6.387303 6.050754 4.763304 4.411552 47 H 4.893555 6.870193 5.983267 4.909140 4.829103 48 H 3.557951 5.131634 4.544971 4.417827 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521357937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2410 2207. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000168 0.000000758 0.000000275 2 9 0.000000344 0.000001127 0.000000664 3 9 -0.000000311 0.000000388 -0.000000108 4 8 -0.000000086 -0.000000105 -0.000000117 5 7 0.000000581 -0.000000181 0.000000486 6 7 0.000000756 -0.000000529 0.000000280 7 7 0.000001188 -0.000000489 0.000000535 8 7 -0.000000375 0.000000100 -0.000000121 9 7 -0.000000323 -0.000002202 -0.000000997 10 6 0.000000943 -0.000000747 0.000000195 11 6 0.000000799 -0.000000254 0.000000452 12 6 0.000000531 0.000000180 0.000000356 13 6 -0.000000053 0.000000373 0.000000203 14 6 -0.000000110 0.000000739 0.000000110 15 6 -0.000000698 0.000000798 -0.000000076 16 6 0.000000148 0.000000325 0.000000129 17 6 -0.000000014 0.000000246 0.000000062 18 6 -0.000000157 -0.000000065 -0.000000134 19 6 -0.000000895 -0.000001495 -0.000001367 20 6 -0.000000260 -0.000000480 -0.000000443 21 6 -0.000000058 -0.000000701 -0.000000239 22 6 0.000000052 -0.000001169 -0.000000592 23 6 -0.000000217 -0.000001419 -0.000000604 24 6 -0.000000563 -0.000001183 -0.000000569 25 6 -0.000000359 -0.000000796 -0.000000544 26 6 0.000000055 0.000000538 0.000000223 27 6 -0.000000139 0.000000371 0.000000052 28 6 -0.000000307 0.000000634 0.000000149 29 6 0.000000019 0.000000941 0.000000324 30 6 0.000000166 0.000001123 0.000000532 31 6 0.000000169 0.000000923 0.000000439 32 1 0.000000976 -0.000001124 0.000000195 33 1 0.000000940 0.000000226 0.000000625 34 1 -0.000000170 -0.000000129 -0.000000155 35 1 -0.000000021 0.000000967 0.000000382 36 1 -0.000000059 0.000000257 0.000000083 37 1 0.000000050 -0.000000462 -0.000000134 38 1 -0.000000072 -0.000001184 -0.000000556 39 1 -0.000000683 -0.000001371 -0.000000967 40 1 -0.000000529 -0.000000652 -0.000000585 41 1 -0.000000300 0.000000104 -0.000000147 42 1 -0.000000066 0.000001100 0.000000410 43 1 0.000000255 0.000001419 0.000000738 44 1 0.000000656 0.000000451 0.000000574 45 1 0.000000489 0.000000047 0.000000318 46 1 -0.000000746 0.000000560 -0.000000255 47 1 -0.000000740 0.000001052 -0.000000071 48 1 -0.000000638 0.000000993 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000064 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.64D-11 DEPred=-4.56D-11 R= 3.59D-01 Trust test= 3.59D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.74557480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68768 0.31232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84682 0.00000 0.00000 -0.00000 0.00000 1.84682 R7 2.55585 0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 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-0.00000 0.00000 0.00000 3.14146 D97 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 0.00000 -0.00000 -3.13390 D99 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D100 0.00428 0.00000 -0.00000 0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 -0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01161 -0.00000 -0.00000 0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D115 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.367484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926461 6.673689 2 9 0 -1.989205 10.819234 2.821669 3 9 0 2.367830 9.375975 -0.054671 4 8 0 1.084458 8.418401 4.470094 5 7 0 1.125810 11.197567 5.089231 6 7 0 2.143305 10.918569 5.935468 7 7 0 2.702022 12.623201 4.566726 8 7 0 -0.492367 7.381514 6.489987 9 7 0 3.769349 4.254650 11.990025 10 6 0 3.060277 11.796729 5.583486 11 6 0 1.480110 12.213154 4.284111 12 6 0 -0.101835 10.427970 5.115942 13 6 0 -0.055081 9.191364 4.179760 14 6 0 -1.351209 8.339294 4.373915 15 6 0 -1.368999 7.117969 3.444002 16 6 0 -1.478379 7.879596 5.803379 17 6 0 -2.193855 7.228680 8.034187 18 6 0 -0.874546 7.012723 7.765497 19 6 0 2.985411 4.722453 11.278557 20 6 0 0.121010 6.429784 8.682256 21 6 0 -0.114451 6.371345 10.060176 22 6 0 0.818239 5.810023 10.914136 23 6 0 2.013893 5.301799 10.397207 24 6 0 2.264394 5.361792 9.023721 25 6 0 1.322451 5.922292 8.177946 26 6 0 0.069882 9.649344 2.730044 27 6 0 1.179059 9.294870 1.966316 28 6 0 1.283551 9.734267 0.658473 29 6 0 0.320783 10.524750 0.057932 30 6 0 -0.791026 10.885626 0.808381 31 6 0 -0.892842 10.445717 2.114708 32 1 0 4.018850 11.848133 6.080667 33 1 0 0.824999 12.618449 3.526633 34 1 0 0.912615 7.973335 5.323023 35 1 0 -2.207698 8.974826 4.140713 36 1 0 -2.744117 7.002895 8.934802 37 1 0 -1.027523 6.782137 10.475303 38 1 0 0.628915 5.770828 11.980389 39 1 0 3.191646 4.967571 8.624545 40 1 0 1.511193 5.963438 7.112493 41 1 0 1.954051 8.677412 2.399057 42 1 0 0.441169 10.847244 -0.969018 43 1 0 -1.579476 11.502584 0.394502 44 1 0 -0.929778 11.081051 4.841438 45 1 0 -0.239989 10.104713 6.146936 46 1 0 -0.486897 6.499189 3.616912 47 1 0 -2.260004 6.514165 3.627465 48 1 0 -1.377285 7.427923 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917728 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647794 4.234231 4.799739 0.000000 5 N 5.482015 3.871471 5.596475 2.847596 0.000000 6 N 5.977139 5.175254 6.189651 3.085340 1.352499 7 N 7.665647 5.320445 5.658045 4.506240 2.188582 8 N 2.551362 5.245474 7.415601 2.764322 4.375257 9 N 9.342020 12.661496 13.163090 9.005267 10.139692 10 C 7.254597 5.837842 6.174815 4.068981 2.084573 11 C 6.630325 4.014710 5.259530 3.819853 1.343563 12 C 4.117871 2.996488 5.825906 2.421318 1.449174 13 C 4.045187 2.869705 4.882108 1.407236 2.499298 14 C 2.847117 2.994430 5.875230 2.438848 3.849289 15 C 3.697791 3.804119 5.594926 2.960311 5.057072 16 C 1.734565 4.218176 7.165837 2.938723 4.277936 17 C 1.718387 6.332796 9.531499 4.986535 5.953571 18 C 2.540037 6.338251 8.789368 4.083296 5.355067 19 C 8.187406 11.551472 12.266977 7.976768 9.148387 20 C 3.984808 7.620154 9.490107 4.756588 6.054024 21 C 4.699682 8.700253 10.839726 6.072630 7.038534 22 C 6.072289 9.922800 11.637525 6.957025 7.940387 23 C 6.758192 10.190960 11.223454 6.760749 7.982692 24 C 6.291553 9.292052 9.926811 5.609869 7.129716 25 C 4.977348 7.977269 8.988700 4.476089 6.116156 26 C 5.273583 2.369995 3.620765 2.360585 3.012929 27 C 6.427569 3.618454 2.346091 2.654440 3.657279 28 C 7.590284 4.070320 1.346332 4.037276 4.668806 29 C 7.835929 3.614001 2.350056 4.948442 5.139525 30 C 6.923991 2.343793 3.605867 4.797164 4.700770 31 C 5.610627 1.356952 4.059869 3.683418 3.672604 32 H 8.042892 6.912049 6.817609 4.792459 3.126637 33 H 6.810438 3.413780 5.071459 4.312522 2.133332 34 H 4.118731 4.772470 5.744966 0.977292 3.239719 35 H 2.847545 2.278038 6.220741 3.355054 4.117346 36 H 2.453639 7.246015 10.610096 6.049402 6.881862 37 H 4.423392 8.706383 11.363836 6.572698 7.289900 38 H 6.768913 10.780682 12.683200 7.976320 8.785468 39 H 7.115216 9.734298 9.769416 5.797235 7.455131 40 H 4.919300 7.364965 7.984202 3.631971 5.624785 41 H 6.569798 4.507247 2.584567 2.261078 3.778121 42 H 8.867533 4.502978 2.590885 5.991413 6.106868 43 H 7.360225 2.554600 4.506157 5.763608 5.426977 44 H 4.183789 2.295735 6.144378 3.359278 2.073746 45 H 3.538270 3.824617 6.766957 2.722059 2.044132 46 H 4.193680 4.642428 5.468627 2.623061 5.181052 47 H 3.433610 4.388195 6.570002 3.939741 5.961103 48 H 4.592895 3.472052 4.882128 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432600 0.000000 9 N 9.149290 11.237313 7.628232 0.000000 10 C 1.317533 1.358382 5.739089 9.921164 0.000000 11 C 2.200627 1.319500 5.665800 11.311919 2.087753 12 C 2.439870 3.603095 3.364730 10.017434 3.477219 13 C 3.301310 4.419148 2.967140 9.999883 4.296956 14 C 4.615489 5.900654 2.476431 10.045375 5.733945 15 C 5.743540 6.938394 3.180561 10.374765 6.788717 16 C 4.729630 6.442582 1.300667 8.885577 5.999307 17 C 6.068843 8.068070 2.302819 7.749407 7.380983 18 C 5.264225 7.382509 1.381664 6.857067 6.567398 19 C 8.224938 10.370671 6.488139 1.157405 9.082116 20 C 5.637704 7.871316 2.467400 5.383580 6.858991 21 C 6.541248 8.786138 3.729546 4.825828 7.717153 22 C 7.255355 9.500403 4.874461 3.505107 8.323654 23 C 7.174396 9.384613 5.086544 2.591374 8.151745 24 C 6.358438 8.531376 4.254271 3.505654 7.340100 25 C 5.537626 7.736040 2.876126 4.827037 6.652840 26 C 4.023029 4.375545 4.426776 11.337374 4.657881 27 C 4.395491 4.489916 5.188274 11.514693 4.783534 28 C 5.476169 5.062850 6.534208 12.830022 5.627278 29 C 6.166207 5.513894 7.205031 13.913361 6.297182 30 C 5.907487 5.417169 6.681963 13.776648 6.201957 31 C 4.903059 4.865890 5.356564 12.553375 5.429991 32 H 2.098294 2.150995 6.361549 9.625163 1.081061 33 H 3.229553 2.145934 6.159741 12.257706 3.146797 34 H 3.250245 5.039367 1.919904 8.150980 4.393021 35 H 5.092201 6.131678 3.316638 10.936949 6.147868 36 H 6.943731 8.962609 3.345273 7.701460 8.240337 37 H 6.911897 9.107075 4.065513 5.629615 8.110864 38 H 8.082925 10.306075 5.830617 3.487293 9.118299 39 H 6.613965 8.678381 4.894427 3.488331 7.476811 40 H 5.132083 7.228516 2.532332 5.639996 6.226139 41 H 4.191039 4.563716 4.939637 10.716473 4.592871 42 H 7.111560 6.237784 8.277652 14.915625 7.120151 43 H 6.700931 6.082307 7.437738 14.683277 6.967021 44 H 3.266059 3.955208 4.073771 10.944581 4.121088 45 H 2.527285 4.182735 2.756300 9.189109 3.751286 46 H 5.641329 6.969568 3.005510 9.657257 6.671866 47 H 6.641896 7.926174 3.474315 10.554189 7.748347 48 H 6.090533 6.952418 4.187077 11.338836 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391005 1.551714 0.000000 14 C 4.799085 2.544426 1.563223 0.000000 15 C 5.897806 3.918826 2.562556 1.535152 0.000000 16 C 5.462651 2.976853 2.526391 1.506938 2.481673 17 C 7.239203 4.809174 4.825255 3.916773 4.665024 18 C 6.686474 4.391029 4.274987 3.672850 4.350964 19 C 10.358514 8.947728 8.922369 8.919747 9.277912 20 C 7.391765 5.362252 5.284865 4.937150 5.489356 21 C 8.368529 6.395453 6.521911 6.142960 6.775330 22 C 9.240963 7.469339 7.586038 7.340178 7.892886 23 C 9.242385 7.658048 7.620106 7.538589 7.942890 24 C 8.367805 6.821725 6.596176 6.599909 6.886144 25 C 7.400118 5.630773 5.345084 5.240326 5.575283 26 C 3.313154 2.515602 1.525463 2.537329 2.997995 27 C 3.738875 3.583957 2.536365 3.621037 3.662657 28 C 4.396450 4.719062 3.806066 4.763656 4.651904 29 C 4.696311 5.076557 4.348408 5.118543 5.091855 30 C 4.359024 4.386287 3.844260 4.417085 4.634198 31 C 3.668930 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464034 5.221951 6.637957 7.639069 33 H 1.080374 2.860616 3.598059 4.874929 5.922478 34 H 4.401982 2.664061 1.930564 2.481860 3.077034 35 H 4.909914 2.738130 2.163833 1.091722 2.153310 36 H 8.162096 5.770311 5.884789 4.952560 5.661544 37 H 8.609008 6.547652 6.810571 6.305272 7.047595 38 H 10.072774 8.327280 8.545041 8.268999 8.869969 39 H 8.617841 7.278274 6.938139 7.076291 7.229227 40 H 6.860004 5.149769 4.633966 4.619290 4.804818 41 H 4.034789 3.830481 2.733434 3.865117 3.816600 42 H 5.526343 6.123510 5.431217 6.168416 6.054663 43 H 4.999503 5.062629 4.689744 5.088638 5.344960 44 H 2.720263 1.089659 2.184910 2.813079 4.225135 45 H 3.297632 1.089279 2.176736 2.737721 4.183439 46 H 6.079775 4.222640 2.784074 2.169349 1.091280 47 H 6.848219 4.710745 3.511995 2.171218 1.091845 48 H 5.884003 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027140 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161040 3.753895 2.487157 3.717369 1.398334 26 C 3.869691 6.254442 5.761901 10.288423 6.767348 27 C 4.877297 7.243255 6.561706 10.530324 7.377806 28 C 6.126836 8.530620 7.910371 11.865951 8.755124 29 C 6.576016 8.989334 8.553929 12.910047 9.549220 30 C 5.870151 8.219091 7.962902 12.722844 9.093087 31 C 4.531459 6.861646 6.611898 11.479230 7.764553 32 H 6.785698 7.984565 7.082737 8.880393 7.163793 33 H 5.739848 7.647296 7.230532 11.274150 8.085519 34 H 2.440570 4.189878 3.175280 7.094583 3.780692 35 H 2.120352 4.267125 4.331997 9.797952 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820224 2.742039 2.723898 4.581611 2.158310 38 H 6.858793 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022155 2.686850 4.590148 2.148079 41 H 4.899744 7.145533 6.290535 9.775015 6.920293 42 H 7.639173 10.054603 9.629455 13.928005 10.619017 43 H 6.510930 8.775449 8.659523 13.611430 9.864675 44 H 3.387566 5.160649 5.010435 9.858853 6.122933 45 H 2.569589 3.956118 3.547225 8.105891 4.479204 46 H 2.769332 4.791470 4.198184 8.597356 5.102164 47 H 2.685133 4.464763 4.392193 9.447953 5.588135 48 H 3.436935 5.698761 5.407200 10.257747 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031817 9.070821 9.025836 7.925235 6.718593 27 C 8.702341 9.609258 9.365974 8.151933 7.069596 28 C 10.082444 10.990671 10.724883 9.489888 8.430608 29 C 10.839054 11.846235 11.706683 10.527067 9.387257 30 C 10.316598 11.422686 11.445185 10.360509 9.133015 31 C 8.963083 10.091947 10.173927 9.140508 7.882370 32 H 7.931953 8.370491 8.093631 7.335687 6.839937 33 H 9.088238 10.046388 10.107009 9.216773 8.168274 34 H 5.105082 5.995780 5.839286 4.726800 3.539115 35 H 6.797046 8.065453 8.393847 7.543036 6.170832 36 H 2.929243 4.246303 5.260325 5.271272 4.275221 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263739 9.056410 8.681517 7.414568 6.433130 42 H 11.915767 12.912208 12.744272 11.544226 10.425870 43 H 11.040886 12.199057 12.305126 11.267124 10.007140 44 H 7.076815 8.229032 8.539995 7.772010 6.543517 45 H 5.409921 6.503108 6.797998 6.086307 4.904985 46 H 6.455286 7.444986 7.325305 6.172266 4.940606 47 H 6.782593 7.941472 8.097248 7.135665 5.821613 48 H 7.837336 8.942411 8.944929 7.837996 6.554856 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626339 5.613505 6.430434 7.190297 7.201272 33 H 3.165493 3.688648 4.093302 4.082853 3.605982 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094209 36 H 7.308988 8.318909 9.601048 10.029750 9.215686 37 H 8.331519 9.142521 10.508392 11.151085 10.504472 38 H 10.046108 10.630295 12.013458 12.838991 12.368959 39 H 8.149206 8.191949 9.477369 10.607118 10.581941 40 H 5.905009 6.139372 7.478325 8.484661 8.322858 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987977 4.920351 4.975470 4.040172 45 H 3.461001 4.488555 5.708032 6.129181 5.423433 46 H 3.319640 3.649069 4.727851 5.433583 5.217391 47 H 4.007876 4.724287 5.633893 5.957081 5.405071 48 H 2.671969 3.194765 3.927386 4.236571 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466863 0.000000 33 H 3.108902 4.161389 0.000000 34 H 4.434594 5.023622 4.981142 0.000000 35 H 2.827907 7.126654 4.780202 3.483847 0.000000 36 H 7.860911 8.795461 8.574458 5.230525 5.211482 37 H 9.129047 8.393035 9.261663 5.632858 6.806448 38 H 11.022794 9.123158 10.880917 7.017980 8.931545 39 H 9.437749 7.382257 9.493454 5.012849 8.081816 40 H 7.130782 6.479401 7.590680 2.756843 5.632946 41 H 3.363415 5.279310 4.251818 3.182748 4.521280 42 H 3.383811 7.968665 4.847202 6.933353 6.052420 43 H 2.132497 7.987059 4.103279 6.554115 4.562710 44 H 2.800012 5.158781 2.677975 3.644754 2.561303 45 H 4.098946 4.602349 3.784053 2.559316 3.028770 46 H 4.242227 7.415055 6.258959 2.653782 3.060115 47 H 4.428844 8.596128 6.840299 3.881959 2.514162 48 H 3.069508 7.887990 5.750303 3.754773 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708602 2.455976 0.000000 39 H 6.282681 4.951701 4.298197 0.000000 40 H 4.744359 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815192 10.099808 7.351956 5.456945 42 H 11.091019 12.233341 13.910154 11.583269 9.503016 43 H 9.723184 11.144946 13.113458 11.541387 9.239360 44 H 6.056303 7.087358 9.032863 8.286897 6.107863 45 H 4.864579 5.513120 7.318929 6.656192 4.598814 46 H 5.799028 6.885483 8.468961 6.399525 4.061832 47 H 5.351733 6.963024 8.869596 7.555346 5.164363 48 H 6.691927 8.110869 9.929638 8.105640 5.719859 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974576 4.513871 0.000000 45 H 4.571389 7.186941 6.069494 1.770132 0.000000 46 H 3.490853 6.387303 6.050753 4.763304 4.411552 47 H 4.893555 6.870194 5.983267 4.909141 4.829102 48 H 3.557952 5.131635 4.544971 4.417828 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521688062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2453 1409. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000000678 0.000000280 2 9 0.000000373 0.000001135 0.000000644 3 9 -0.000000278 0.000000367 -0.000000139 4 8 -0.000000089 -0.000000107 -0.000000123 5 7 0.000000802 -0.000000137 0.000000330 6 7 0.000000779 -0.000000634 0.000000255 7 7 0.000001092 -0.000000538 0.000000426 8 7 -0.000000210 0.000000222 -0.000000356 9 7 -0.000000522 -0.000002063 -0.000001170 10 6 0.000000901 -0.000000785 0.000000237 11 6 0.000000685 -0.000000030 0.000000650 12 6 0.000000523 0.000000154 0.000000323 13 6 -0.000000085 0.000000297 0.000000158 14 6 -0.000000135 0.000000745 0.000000218 15 6 -0.000000687 0.000000826 -0.000000048 16 6 -0.000000048 0.000000379 0.000000044 17 6 -0.000000146 0.000000256 -0.000000025 18 6 -0.000000294 -0.000000141 0.000000182 19 6 -0.000000315 -0.000001852 -0.000000857 20 6 -0.000000214 -0.000000499 -0.000000371 21 6 -0.000000132 -0.000000702 -0.000000252 22 6 -0.000000264 -0.000001066 -0.000000539 23 6 -0.000000349 -0.000001329 -0.000000759 24 6 -0.000000477 -0.000001134 -0.000000832 25 6 -0.000000354 -0.000000760 -0.000000597 26 6 0.000000040 0.000000590 0.000000191 27 6 -0.000000186 0.000000368 0.000000088 28 6 -0.000000285 0.000000595 0.000000200 29 6 -0.000000011 0.000000964 0.000000296 30 6 0.000000118 0.000001139 0.000000609 31 6 0.000000215 0.000000903 0.000000457 32 1 0.000001018 -0.000001158 0.000000174 33 1 0.000000948 0.000000240 0.000000708 34 1 -0.000000160 -0.000000107 -0.000000176 35 1 0.000000008 0.000000934 0.000000385 36 1 -0.000000033 0.000000246 0.000000066 37 1 0.000000065 -0.000000529 -0.000000162 38 1 -0.000000078 -0.000001242 -0.000000505 39 1 -0.000000624 -0.000001335 -0.000000953 40 1 -0.000000509 -0.000000608 -0.000000590 41 1 -0.000000300 0.000000086 -0.000000166 42 1 -0.000000056 0.000001104 0.000000392 43 1 0.000000275 0.000001434 0.000000736 44 1 0.000000659 0.000000452 0.000000581 45 1 0.000000485 0.000000052 0.000000344 46 1 -0.000000749 0.000000550 -0.000000263 47 1 -0.000000744 0.000001046 -0.000000077 48 1 -0.000000643 0.000000994 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000620 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 0.000000059 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= 2.41D-11 DEPred=-8.37D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.86423395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818099D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84682 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91183 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 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D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.223916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926421 6.673672 2 9 0 -1.989184 10.819259 2.821691 3 9 0 2.367814 9.375959 -0.054686 4 8 0 1.084456 8.418369 4.470079 5 7 0 1.125834 11.197551 5.089223 6 7 0 2.143365 10.918523 5.935407 7 7 0 2.702016 12.623217 4.566715 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769350 4.254699 11.990056 10 6 0 3.060317 11.796703 5.583422 11 6 0 1.480093 12.213176 4.284134 12 6 0 -0.101809 10.427951 5.115950 13 6 0 -0.055074 9.191351 4.179759 14 6 0 -1.351211 8.339297 4.373916 15 6 0 -1.369026 7.117979 3.443994 16 6 0 -1.478380 7.879589 5.803378 17 6 0 -2.193868 7.228642 8.034173 18 6 0 -0.874553 7.012710 7.765495 19 6 0 2.985410 4.722490 11.278583 20 6 0 0.121004 6.429783 8.682260 21 6 0 -0.114484 6.371303 10.060174 22 6 0 0.818208 5.809994 10.914141 23 6 0 2.013891 5.301823 10.397225 24 6 0 2.264418 5.361858 9.023746 25 6 0 1.322474 5.922343 8.177964 26 6 0 0.069886 9.649341 2.730045 27 6 0 1.179054 9.294857 1.966309 28 6 0 1.283543 9.734261 0.658467 29 6 0 0.320782 10.524760 0.057937 30 6 0 -0.791017 10.885646 0.808396 31 6 0 -0.892831 10.445730 2.114721 32 1 0 4.018911 11.848090 6.080565 33 1 0 0.824948 12.618502 3.526702 34 1 0 0.912618 7.973315 5.323014 35 1 0 -2.207693 8.974843 4.140726 36 1 0 -2.744136 7.002842 8.934780 37 1 0 -1.027579 6.782053 10.475292 38 1 0 0.628862 5.770767 11.980388 39 1 0 3.191693 4.967678 8.624580 40 1 0 1.511237 5.963520 7.112516 41 1 0 1.954041 8.677386 2.399040 42 1 0 0.441166 10.847259 -0.969011 43 1 0 -1.579462 11.502618 0.394526 44 1 0 -0.929755 11.081034 4.841462 45 1 0 -0.239950 10.104687 6.146944 46 1 0 -0.486929 6.499187 3.616893 47 1 0 -2.260036 6.514185 3.627461 48 1 0 -1.377317 7.427940 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647804 4.234231 4.799737 0.000000 5 N 5.482054 3.871452 5.596473 2.847613 0.000000 6 N 5.977203 5.175234 6.189596 3.085328 1.352499 7 N 7.665684 5.320407 5.658066 4.506283 2.188582 8 N 2.551362 5.245469 7.415606 2.764322 4.375252 9 N 9.342021 12.661480 13.163108 9.005269 10.139668 10 C 7.254656 5.837810 6.174773 4.068992 2.084573 11 C 6.630348 4.014676 5.259582 3.819903 1.343563 12 C 4.117901 2.996487 5.825908 2.421321 1.449174 13 C 4.045200 2.869706 4.882109 1.407237 2.499301 14 C 2.847115 2.994432 5.875230 2.438847 3.849289 15 C 3.697766 3.804120 5.594927 2.960311 5.057075 16 C 1.734566 4.218179 7.165838 2.938724 4.277946 17 C 1.718386 6.332803 9.531503 4.986545 5.953603 18 C 2.540037 6.338250 8.789375 4.083303 5.355079 19 C 8.187407 11.551458 12.266995 7.976771 9.148366 20 C 3.984808 7.620148 9.490117 4.756594 6.054024 21 C 4.699681 8.700256 10.839748 6.072652 7.038566 22 C 6.072287 9.922799 11.637549 6.957043 7.940407 23 C 6.758193 10.190948 11.223470 6.760752 7.982677 24 C 6.291556 9.292032 9.926814 5.609854 7.129668 25 C 4.977351 7.977250 8.988699 4.476071 6.116110 26 C 5.273592 2.369995 3.620765 2.360584 3.012922 27 C 6.427573 3.618454 2.346091 2.654438 3.657276 28 C 7.590287 4.070319 1.346332 4.037275 4.668799 29 C 7.835933 3.614001 2.350057 4.948441 5.139513 30 C 6.923998 2.343793 3.605867 4.797163 4.700754 31 C 5.610637 1.356952 4.059869 3.683418 3.672588 32 H 8.042961 6.912015 6.817540 4.792460 3.126637 33 H 6.810441 3.413744 5.071573 4.312588 2.133332 34 H 4.118744 4.772470 5.744968 0.977292 3.239725 35 H 2.847545 2.278041 6.220742 3.355054 4.117339 36 H 2.453638 7.246023 10.610100 6.049413 6.881901 37 H 4.423388 8.706396 11.363867 6.572733 7.289962 38 H 6.768910 10.780685 12.683232 7.976347 8.785506 39 H 7.115220 9.734269 9.769410 5.797206 7.455054 40 H 4.919306 7.364939 7.984187 3.631928 5.624707 41 H 6.569801 4.507247 2.584566 2.261076 3.778126 42 H 8.867536 4.502978 2.590885 5.991413 6.106855 43 H 7.360231 2.554600 4.506157 5.763608 5.426957 44 H 4.183806 2.295733 6.144388 3.359279 2.073743 45 H 3.538314 3.824623 6.766955 2.722058 2.044135 46 H 4.193657 4.642428 5.468625 2.623059 5.181060 47 H 3.433570 4.388198 6.570004 3.939740 5.961105 48 H 4.592873 3.472053 4.882131 3.366873 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432611 0.000000 9 N 9.149271 11.237318 7.628234 0.000000 10 C 1.317533 1.358382 5.739102 9.921165 0.000000 11 C 2.200627 1.319500 5.665802 11.311909 2.087752 12 C 2.439873 3.603094 3.364710 10.017397 3.477220 13 C 3.301297 4.419161 2.967135 9.999875 4.296951 14 C 4.615487 5.900660 2.476434 10.045381 5.733947 15 C 5.743533 6.938410 3.180578 10.374799 6.788718 16 C 4.729651 6.442597 1.300666 8.885578 5.999328 17 C 6.068907 8.068109 2.302819 7.749408 7.381045 18 C 5.264260 7.382536 1.381665 6.857068 6.567438 19 C 8.224925 10.370678 6.488142 1.157405 9.082122 20 C 5.637724 7.871338 2.467401 5.383580 6.859022 21 C 6.541314 8.786194 3.729550 4.825828 7.717229 22 C 7.255405 9.500451 4.874465 3.505107 8.323719 23 C 7.174392 9.384624 5.086545 2.591374 8.151758 24 C 6.358382 8.531352 4.254270 3.505655 7.340062 25 C 5.537575 7.736018 2.876125 4.827037 6.652807 26 C 4.022995 4.375546 4.426775 11.337372 4.657854 27 C 4.395444 4.489934 5.188277 11.514701 4.783502 28 C 5.476118 5.062858 6.534211 12.830033 5.627235 29 C 6.166159 5.513879 7.205032 13.913366 6.297132 30 C 5.907447 5.417139 6.681962 13.776645 6.201910 31 C 4.903026 4.865865 5.356562 12.553368 5.429954 32 H 2.098294 2.150995 6.361566 9.625174 1.081061 33 H 3.229553 2.145934 6.159740 12.257695 3.146797 34 H 3.250233 5.039397 1.919907 8.150980 4.393031 35 H 5.092198 6.131667 3.316636 10.936947 6.147862 36 H 6.943808 8.962655 3.345274 7.701461 8.240412 37 H 6.912007 9.107161 4.065519 5.629614 8.110981 38 H 8.083001 10.306144 5.830621 3.487294 9.118391 39 H 6.613864 8.678326 4.894425 3.488332 7.476729 40 H 5.131981 7.228459 2.532329 5.639995 6.226058 41 H 4.190994 4.563755 4.939642 10.716487 4.592850 42 H 7.111509 6.237767 8.277654 14.915633 7.120097 43 H 6.700893 6.082265 7.437736 14.683271 6.966971 44 H 3.266067 3.955196 4.073741 10.944535 4.121088 45 H 2.527304 4.182736 2.756274 9.189060 3.751298 46 H 5.641320 6.969597 3.005533 9.657304 6.671872 47 H 6.641894 7.926186 3.474333 10.554230 7.748351 48 H 6.090518 6.952430 4.187093 11.338872 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391026 1.551714 0.000000 14 C 4.799091 2.544424 1.563223 0.000000 15 C 5.897826 3.918825 2.562556 1.535152 0.000000 16 C 5.462659 2.976853 2.526393 1.506939 2.481673 17 C 7.239223 4.809190 4.825264 3.916772 4.665014 18 C 6.686485 4.391024 4.274989 3.672852 4.350972 19 C 10.358506 8.947694 8.922363 8.919753 9.277944 20 C 7.391770 5.362234 5.284863 4.937154 5.489374 21 C 8.368560 6.395459 6.521923 6.142966 6.775341 22 C 9.240986 7.469335 7.586047 7.340184 7.892903 23 C 9.242381 7.658017 7.620100 7.538595 7.942919 24 C 8.367775 6.821671 6.596156 6.599912 6.886183 25 C 7.400090 5.630720 5.345063 5.240328 5.575319 26 C 3.313175 2.515602 1.525463 2.537329 2.997996 27 C 3.738920 3.583958 2.536365 3.621037 3.662658 28 C 4.396488 4.719064 3.806066 4.763655 4.651904 29 C 4.696327 5.076559 4.348409 5.118543 5.091856 30 C 4.359017 4.386288 3.844260 4.417085 4.634198 31 C 3.668921 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221942 6.637958 7.639066 33 H 1.080374 2.860612 3.598094 4.874939 5.922509 34 H 4.402013 2.664053 1.930563 2.481865 3.077047 35 H 4.909901 2.738126 2.163832 1.091722 2.153310 36 H 8.162120 5.770331 5.884799 4.952559 5.661530 37 H 8.609063 6.547684 6.810597 6.305279 7.047595 38 H 10.072812 8.327289 8.545056 8.269006 8.869981 39 H 8.617789 7.278201 6.938108 7.076294 7.229275 40 H 6.859950 5.149693 4.633928 4.619292 4.804867 41 H 4.034850 3.830483 2.733434 3.865117 3.816602 42 H 5.526358 6.123512 5.431217 6.168416 6.054663 43 H 4.999481 5.062629 4.689744 5.088638 5.344960 44 H 2.720244 1.089659 2.184907 2.813067 4.225125 45 H 3.297625 1.089279 2.176736 2.737724 4.183441 46 H 6.079807 4.222639 2.784074 2.169349 1.091280 47 H 6.848232 4.710743 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533146 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451989 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288422 6.767349 27 C 4.877298 7.243261 6.561712 10.530333 7.377812 28 C 6.126837 8.530624 7.910377 11.865961 8.755131 29 C 6.576017 8.989338 8.553933 12.910053 9.549224 30 C 5.870153 8.219095 7.962904 12.722842 9.093087 31 C 4.531461 6.861652 6.611899 11.479224 7.764551 32 H 6.785724 7.984642 7.082788 8.880410 7.163836 33 H 5.739849 7.647296 7.230531 11.274141 8.085515 34 H 2.440576 4.189890 3.175289 7.094584 3.780698 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820228 2.742032 2.723898 4.581610 2.158310 38 H 6.858795 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899746 7.145539 6.290543 9.775029 6.920302 42 H 7.639174 10.054607 9.629459 13.928012 10.619022 43 H 6.510931 8.775452 8.659524 13.611424 9.864672 44 H 3.387554 5.160650 5.010417 9.858809 6.122904 45 H 2.569594 3.956143 3.547218 8.105844 4.479178 46 H 2.769332 4.791462 4.198197 8.597400 5.102190 47 H 2.685130 4.464743 4.392199 9.447991 5.588154 48 H 3.436934 5.698752 5.407208 10.257781 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070832 9.025835 7.925223 6.718579 27 C 8.702360 9.609276 9.365982 8.151928 7.069588 28 C 10.082463 10.990689 10.724892 9.489885 8.430603 29 C 10.839068 11.846249 11.706689 10.527061 9.387250 30 C 10.316608 11.422694 11.445184 10.360498 9.133004 31 C 8.963092 10.091952 10.173922 9.140493 7.882355 32 H 7.932052 8.370578 8.093656 7.335651 6.839907 33 H 9.088250 10.046397 10.107000 9.216749 8.168250 34 H 5.105102 5.995797 5.839288 4.726785 3.539097 35 H 6.797045 8.065451 8.393845 7.543032 6.170829 36 H 2.929237 4.246298 5.260326 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263763 9.056434 8.681530 7.414566 6.433125 42 H 11.915782 12.912223 12.744279 11.544223 10.425865 43 H 11.040892 12.199061 12.305122 11.267111 10.007127 44 H 7.076806 8.229014 8.539955 7.771951 6.543460 45 H 5.409924 6.503096 6.797955 6.086238 4.904917 46 H 6.455304 7.445012 7.325346 6.172317 4.940654 47 H 6.782596 7.941484 8.097282 7.135716 5.821660 48 H 7.837347 8.942429 8.944960 7.838035 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626302 5.613456 6.430370 7.190229 7.201213 33 H 3.165548 3.688744 4.093400 4.082923 3.606011 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762668 4.037395 4.989145 5.046245 4.094211 36 H 7.308995 8.318916 9.601052 10.029755 9.215691 37 H 8.331544 9.142550 10.508419 11.151109 10.504491 38 H 10.046125 10.630321 12.013483 12.839011 12.368972 39 H 8.149183 8.191933 9.477357 10.607104 10.581921 40 H 5.904982 6.139349 7.478307 8.484644 8.322838 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987984 4.920359 4.975479 4.040179 45 H 3.461002 4.488553 5.708031 6.129183 5.423437 46 H 3.319640 3.649068 4.727849 5.433581 5.217389 47 H 4.007879 4.724289 5.633894 5.957083 5.405073 48 H 2.671973 3.194769 3.927389 4.236573 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466818 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434595 5.023626 4.981183 0.000000 35 H 2.827909 7.126649 4.780187 3.483850 0.000000 36 H 7.860917 8.795555 8.574457 5.230538 5.211480 37 H 9.129066 8.393178 9.261690 5.632890 6.806448 38 H 11.022805 9.123278 10.880934 7.018003 8.931543 39 H 9.437725 7.382166 9.493416 5.012821 8.081812 40 H 7.130758 6.479315 7.590641 2.756798 5.632943 41 H 3.363415 5.279268 4.251924 3.182750 4.521281 42 H 3.383811 7.968591 4.847270 6.933354 6.052422 43 H 2.132497 7.987000 4.103280 6.554116 4.562711 44 H 2.800016 5.158784 2.677944 3.644743 2.561288 45 H 4.098949 4.602364 3.784037 2.559301 3.028774 46 H 4.242226 7.415055 6.259007 2.653797 3.060115 47 H 4.428847 8.596129 6.840318 3.881970 2.514163 48 H 3.069510 7.887975 5.750342 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455974 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470216 0.000000 41 H 8.221488 8.815225 10.099840 7.351943 5.456922 42 H 11.091023 12.233364 13.910174 11.583258 9.503002 43 H 9.723188 11.144961 13.113467 11.541366 9.239340 44 H 6.056309 7.087373 9.032856 8.286823 6.107788 45 H 4.864609 5.513154 7.318933 6.656104 4.598723 46 H 5.799016 6.885489 8.468982 6.399587 4.061895 47 H 5.351708 6.963009 8.869599 7.555410 5.164430 48 H 6.691914 8.110871 9.929652 8.105688 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513877 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490852 6.387300 6.050751 4.763296 4.411552 47 H 4.893557 6.870195 5.983269 4.909129 4.829104 48 H 3.557957 5.131636 4.544971 4.417822 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515139282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000014 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000160 0.000000725 0.000000197 2 9 0.000000302 0.000001097 0.000000693 3 9 -0.000000548 0.000000460 0.000000049 4 8 -0.000000261 0.000000103 -0.000000043 5 7 0.000000586 -0.000000058 0.000000510 6 7 0.000000715 -0.000000754 -0.000000005 7 7 0.000000966 -0.000000595 0.000000416 8 7 0.000000071 -0.000000172 0.000000061 9 7 -0.000000466 -0.000002156 -0.000001083 10 6 0.000000901 -0.000000608 0.000000469 11 6 0.000001242 -0.000000063 0.000000361 12 6 0.000000383 0.000000229 0.000000479 13 6 0.000000299 0.000000389 0.000000131 14 6 -0.000000272 0.000000431 0.000000164 15 6 -0.000000428 0.000000858 -0.000000080 16 6 -0.000000674 0.000000674 0.000000073 17 6 -0.000000103 0.000000228 0.000000098 18 6 -0.000000155 0.000000025 -0.000000367 19 6 -0.000000422 -0.000001679 -0.000001036 20 6 -0.000000199 -0.000000556 -0.000000231 21 6 -0.000000096 -0.000000641 -0.000000386 22 6 -0.000000028 -0.000001168 -0.000000533 23 6 -0.000000447 -0.000001327 -0.000000743 24 6 -0.000000471 -0.000001187 -0.000000693 25 6 -0.000000487 -0.000000777 -0.000000564 26 6 -0.000000015 0.000000485 0.000000268 27 6 -0.000000227 0.000000400 0.000000018 28 6 0.000000058 0.000000511 -0.000000083 29 6 -0.000000099 0.000000948 0.000000468 30 6 0.000000152 0.000001142 0.000000474 31 6 0.000000161 0.000000931 0.000000493 32 1 0.000000976 -0.000001136 0.000000173 33 1 0.000000906 0.000000161 0.000000671 34 1 -0.000000169 -0.000000131 -0.000000173 35 1 -0.000000037 0.000000912 0.000000303 36 1 -0.000000021 0.000000216 0.000000072 37 1 0.000000043 -0.000000469 -0.000000199 38 1 -0.000000032 -0.000001234 -0.000000537 39 1 -0.000000672 -0.000001352 -0.000000914 40 1 -0.000000582 -0.000000586 -0.000000602 41 1 -0.000000264 0.000000070 -0.000000128 42 1 -0.000000042 0.000001102 0.000000391 43 1 0.000000297 0.000001421 0.000000723 44 1 0.000000652 0.000000481 0.000000651 45 1 0.000000610 -0.000000023 0.000000323 46 1 -0.000000827 0.000000561 -0.000000290 47 1 -0.000000802 0.000001047 -0.000000058 48 1 -0.000000638 0.000001063 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000058 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= -4.05D-11 DEPred=-4.22D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.21535594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818160D-03 Quartic linear search produced a step of -0.19702. Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 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-0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.668572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926428 6.673675 2 9 0 -1.989187 10.819254 2.821688 3 9 0 2.367818 9.375963 -0.054681 4 8 0 1.084457 8.418375 4.470083 5 7 0 1.125830 11.197555 5.089222 6 7 0 2.143358 10.918533 5.935412 7 7 0 2.702012 12.623220 4.566713 8 7 0 -0.492368 7.381517 6.489990 9 7 0 3.769347 4.254687 11.990052 10 6 0 3.060310 11.796713 5.583428 11 6 0 1.480092 12.213175 4.284128 12 6 0 -0.101813 10.427954 5.115950 13 6 0 -0.055074 9.191353 4.179760 14 6 0 -1.351210 8.339296 4.373916 15 6 0 -1.369020 7.117977 3.443995 16 6 0 -1.478380 7.879589 5.803378 17 6 0 -2.193866 7.228648 8.034175 18 6 0 -0.874552 7.012711 7.765495 19 6 0 2.985409 4.722482 11.278578 20 6 0 0.121004 6.429782 8.682259 21 6 0 -0.114477 6.371312 10.060175 22 6 0 0.818214 5.810001 10.914141 23 6 0 2.013890 5.301817 10.397222 24 6 0 2.264411 5.361840 9.023742 25 6 0 1.322467 5.922329 8.177961 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179056 9.294860 1.966311 28 6 0 1.283546 9.734262 0.658470 29 6 0 0.320783 10.524759 0.057938 30 6 0 -0.791018 10.885642 0.808395 31 6 0 -0.892832 10.445727 2.114720 32 1 0 4.018901 11.848105 6.080575 33 1 0 0.824950 12.618495 3.526689 34 1 0 0.912618 7.973319 5.323017 35 1 0 -2.207693 8.974840 4.140723 36 1 0 -2.744133 7.002850 8.934784 37 1 0 -1.027567 6.782073 10.475295 38 1 0 0.628874 5.770783 11.980389 39 1 0 3.191680 4.967651 8.624574 40 1 0 1.511225 5.963498 7.112511 41 1 0 1.954044 8.677391 2.399045 42 1 0 0.441167 10.847256 -0.969011 43 1 0 -1.579464 11.502611 0.394523 44 1 0 -0.929760 11.081035 4.841462 45 1 0 -0.239952 10.104691 6.146944 46 1 0 -0.486922 6.499187 3.616896 47 1 0 -2.260029 6.514182 3.627460 48 1 0 -1.377308 7.427938 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482049 3.871453 5.596470 2.847611 0.000000 6 N 5.977196 5.175235 6.189598 3.085329 1.352499 7 N 7.665679 5.320410 5.658061 4.506279 2.188582 8 N 2.551362 5.245469 7.415605 2.764322 4.375256 9 N 9.342020 12.661482 13.163105 9.005269 10.139677 10 C 7.254649 5.837812 6.174775 4.068992 2.084573 11 C 6.630344 4.014679 5.259572 3.819897 1.343563 12 C 4.117896 2.996487 5.825907 2.421320 1.449174 13 C 4.045198 2.869706 4.882108 1.407236 2.499300 14 C 2.847115 2.994431 5.875230 2.438847 3.849290 15 C 3.697771 3.804119 5.594926 2.960311 5.057075 16 C 1.734566 4.218178 7.165838 2.938724 4.277946 17 C 1.718386 6.332800 9.531502 4.986543 5.953600 18 C 2.540037 6.338249 8.789374 4.083302 5.355080 19 C 8.187407 11.551460 12.266992 7.976770 9.148374 20 C 3.984808 7.620148 9.490115 4.756592 6.054027 21 C 4.699681 8.700253 10.839743 6.072647 7.038562 22 C 6.072287 9.922797 11.637544 6.957039 7.940406 23 C 6.758193 10.190949 11.223467 6.760751 7.982684 24 C 6.291555 9.292035 9.926814 5.609858 7.129683 25 C 4.977350 7.977254 8.988701 4.476075 6.116125 26 C 5.273590 2.369995 3.620765 2.360584 3.012921 27 C 6.427572 3.618454 2.346091 2.654439 3.657274 28 C 7.590286 4.070319 1.346332 4.037275 4.668797 29 C 7.835931 3.614001 2.350057 4.948441 5.139511 30 C 6.923996 2.343793 3.605867 4.797163 4.700753 31 C 5.610634 1.356952 4.059869 3.683418 3.672588 32 H 8.042953 6.912018 6.817546 4.792462 3.126637 33 H 6.810439 3.413746 5.071555 4.312580 2.133332 34 H 4.118741 4.772469 5.744968 0.977292 3.239726 35 H 2.847545 2.278039 6.220741 3.355054 4.117340 36 H 2.453638 7.246021 10.610099 6.049411 6.881897 37 H 4.423389 8.706390 11.363860 6.572724 7.289950 38 H 6.768911 10.780682 12.683224 7.976340 8.785500 39 H 7.115219 9.734275 9.769413 5.797213 7.455076 40 H 4.919304 7.364945 7.984192 3.631939 5.624730 41 H 6.569801 4.507247 2.584567 2.261077 3.778124 42 H 8.867534 4.502978 2.590885 5.991413 6.106854 43 H 7.360229 2.554600 4.506157 5.763608 5.426958 44 H 4.183800 2.295735 6.144389 3.359279 2.073743 45 H 3.538310 3.824624 6.766954 2.722056 2.044135 46 H 4.193661 4.642427 5.468625 2.623060 5.181060 47 H 3.433579 4.388196 6.570002 3.939740 5.961105 48 H 4.592877 3.472052 4.882129 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445795 6.432613 0.000000 9 N 9.149281 11.237327 7.628234 0.000000 10 C 1.317533 1.358382 5.739105 9.921175 0.000000 11 C 2.200627 1.319500 5.665805 11.311918 2.087752 12 C 2.439872 3.603095 3.364714 10.017404 3.477220 13 C 3.301298 4.419160 2.967136 9.999876 4.296952 14 C 4.615489 5.900660 2.476433 10.045380 5.733948 15 C 5.743534 6.938408 3.180575 10.374793 6.788719 16 C 4.729651 6.442597 1.300667 8.885578 5.999328 17 C 6.068902 8.068106 2.302819 7.749407 7.381040 18 C 5.264260 7.382536 1.381664 6.857067 6.567437 19 C 8.224934 10.370686 6.488141 1.157405 9.082131 20 C 5.637727 7.871341 2.467401 5.383580 6.859025 21 C 6.541307 8.786188 3.729549 4.825828 7.717221 22 C 7.255401 9.500447 4.874464 3.505107 8.323714 23 C 7.174400 9.384631 5.086545 2.591374 8.151765 24 C 6.358401 8.531368 4.254271 3.505655 7.340081 25 C 5.537593 7.736033 2.876126 4.827037 6.652825 26 C 4.022997 4.375545 4.426774 11.337372 4.657856 27 C 4.395447 4.489930 5.188276 11.514700 4.783505 28 C 5.476121 5.062854 6.534211 12.830031 5.627238 29 C 6.166161 5.513878 7.205031 13.913365 6.297135 30 C 5.907449 5.417139 6.681962 13.776645 6.201913 31 C 4.903028 4.865866 5.356561 12.553369 5.429957 32 H 2.098294 2.150995 6.361570 9.625185 1.081061 33 H 3.229553 2.145934 6.159742 12.257702 3.146797 34 H 3.250236 5.039396 1.919907 8.150980 4.393033 35 H 5.092200 6.131669 3.316636 10.936947 6.147863 36 H 6.943801 8.962651 3.345274 7.701460 8.240405 37 H 6.911990 9.107146 4.065517 5.629614 8.110962 38 H 8.082991 10.306134 5.830620 3.487293 9.118379 39 H 6.613893 8.678350 4.894426 3.488332 7.476758 40 H 5.132010 7.228483 2.532330 5.639995 6.226087 41 H 4.190996 4.563749 4.939641 10.716485 4.592852 42 H 7.111511 6.237765 8.277653 14.915631 7.120101 43 H 6.700895 6.082267 7.437736 14.683271 6.966974 44 H 3.266066 3.955198 4.073745 10.944541 4.121088 45 H 2.527301 4.182735 2.756279 9.189066 3.751296 46 H 5.641322 6.969594 3.005529 9.657295 6.671873 47 H 6.641895 7.926185 3.474331 10.554223 7.748351 48 H 6.090518 6.952426 4.187090 11.338865 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976854 2.526392 1.506938 2.481673 17 C 7.239222 4.809187 4.825263 3.916772 4.665016 18 C 6.686486 4.391025 4.274988 3.672852 4.350971 19 C 10.358514 8.947700 8.922363 8.919752 9.277938 20 C 7.391773 5.362237 5.284863 4.937153 5.489371 21 C 8.368556 6.395456 6.521920 6.142964 6.775339 22 C 9.240985 7.469334 7.586044 7.340182 7.892900 23 C 9.242388 7.658023 7.620101 7.538593 7.942914 24 C 8.367788 6.821683 6.596161 6.599912 6.886175 25 C 7.400103 5.630732 5.345067 5.240328 5.575312 26 C 3.313170 2.515602 1.525463 2.537329 2.997995 27 C 3.738912 3.583958 2.536365 3.621037 3.662657 28 C 4.396480 4.719063 3.806066 4.763655 4.651903 29 C 4.696321 5.076559 4.348409 5.118542 5.091854 30 C 4.359015 4.386288 3.844260 4.417085 4.634196 31 C 3.668920 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221944 6.637960 7.639067 33 H 1.080374 2.860613 3.598089 4.874937 5.922503 34 H 4.402011 2.664054 1.930563 2.481864 3.077045 35 H 4.909903 2.738127 2.163833 1.091722 2.153310 36 H 8.162118 5.770328 5.884797 4.952559 5.661533 37 H 8.609052 6.547675 6.810589 6.305276 7.047595 38 H 10.072807 8.327285 8.545051 8.269004 8.869980 39 H 8.617809 7.278217 6.938115 7.076294 7.229266 40 H 6.859970 5.149710 4.633937 4.619292 4.804856 41 H 4.034840 3.830482 2.733434 3.865117 3.816601 42 H 5.526352 6.123512 5.431217 6.168416 6.054661 43 H 4.999481 5.062629 4.689744 5.088637 5.344959 44 H 2.720248 1.089659 2.184908 2.813068 4.225127 45 H 3.297626 1.089279 2.176736 2.737726 4.183442 46 H 6.079803 4.222640 2.784074 2.169349 1.091280 47 H 6.848229 4.710744 3.511995 2.171219 1.091845 48 H 5.884018 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767349 27 C 4.877298 7.243260 6.561711 10.530331 7.377811 28 C 6.126837 8.530623 7.910376 11.865959 8.755129 29 C 6.576016 8.989336 8.553932 12.910051 9.549223 30 C 5.870151 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479225 7.764551 32 H 6.785724 7.984636 7.082787 8.880419 7.163838 33 H 5.739849 7.647296 7.230532 11.274147 8.085518 34 H 2.440575 4.189888 3.175287 7.094583 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673275 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899746 7.145538 6.290541 9.775026 6.920301 42 H 7.639173 10.054605 9.629458 13.928010 10.619021 43 H 6.510930 8.775451 8.659523 13.611424 9.864672 44 H 3.387554 5.160646 5.010418 9.858815 6.122907 45 H 2.569595 3.956140 3.547220 8.105850 4.479182 46 H 2.769333 4.791464 4.198195 8.597392 5.102186 47 H 2.685131 4.464748 4.392199 9.447985 5.588151 48 H 3.436935 5.698754 5.407207 10.257775 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025835 7.925226 6.718582 27 C 8.702355 9.609272 9.365980 8.151930 7.069591 28 C 10.082458 10.990685 10.724890 9.489886 8.430604 29 C 10.839064 11.846245 11.706687 10.527063 9.387252 30 C 10.316604 11.422691 11.445183 10.360500 9.133006 31 C 8.963088 10.091950 10.173922 9.140497 7.882358 32 H 7.932041 8.370571 8.093664 7.335672 6.839927 33 H 9.088248 10.046396 10.107006 9.216760 8.168261 34 H 5.105097 5.995792 5.839287 4.726788 3.539101 35 H 6.797045 8.065451 8.393845 7.543033 6.170830 36 H 2.929238 4.246300 5.260326 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263758 9.056429 8.681527 7.414568 6.433127 42 H 11.915778 12.912219 12.744277 11.544224 10.425866 43 H 11.040889 12.199058 12.305122 11.267114 10.007130 44 H 7.076803 8.229013 8.539960 7.771962 6.543470 45 H 5.409920 6.503095 6.797961 6.086250 4.904930 46 H 6.455301 7.445008 7.325338 6.172307 4.940645 47 H 6.782597 7.941484 8.097276 7.135706 5.821651 48 H 7.837345 8.942426 8.944954 7.838027 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626306 5.613461 6.430375 7.190235 7.201218 33 H 3.165539 3.688729 4.093384 4.082910 3.606003 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308993 8.318914 9.601051 10.029753 9.215690 37 H 8.331536 9.142542 10.508412 11.151102 10.504484 38 H 10.046120 10.630314 12.013477 12.839005 12.368967 39 H 8.149189 8.191938 9.477361 10.607108 10.581926 40 H 5.904989 6.139355 7.478312 8.484648 8.322843 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987984 4.920360 4.975480 4.040180 45 H 3.461002 4.488552 5.708031 6.129182 5.423437 46 H 3.319640 3.649068 4.727849 5.433580 5.217388 47 H 4.007877 4.724288 5.633893 5.957080 5.405071 48 H 2.671970 3.194767 3.927387 4.236570 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466822 0.000000 33 H 3.108915 4.161388 0.000000 34 H 4.434594 5.023629 4.981179 0.000000 35 H 2.827907 7.126651 4.780187 3.483850 0.000000 36 H 7.860916 8.795546 8.574457 5.230536 5.211480 37 H 9.129060 8.393157 9.261682 5.632882 6.806447 38 H 11.022801 9.123264 10.880931 7.017997 8.931543 39 H 9.437731 7.382200 9.493432 5.012827 8.081814 40 H 7.130764 6.479346 7.590657 2.756810 5.632944 41 H 3.363415 5.279273 4.251909 3.182750 4.521280 42 H 3.383811 7.968597 4.847257 6.933354 6.052420 43 H 2.132497 7.987004 4.103275 6.554115 4.562709 44 H 2.800018 5.158783 2.677950 3.644744 2.561290 45 H 4.098950 4.602361 3.784040 2.559302 3.028777 46 H 4.242226 7.415058 6.259000 2.653795 3.060115 47 H 4.428844 8.596131 6.840313 3.881969 2.514163 48 H 3.069508 7.887976 5.750333 3.754784 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815217 10.099832 7.351947 5.456929 42 H 11.091021 12.233357 13.910169 11.583262 9.503006 43 H 9.723187 11.144955 13.113463 11.541371 9.239345 44 H 6.056305 7.087363 9.032852 8.286838 6.107804 45 H 4.864606 5.513143 7.318928 6.656120 4.598742 46 H 5.799018 6.885489 8.468979 6.399575 4.061882 47 H 5.351713 6.963014 8.869601 7.555398 5.164416 48 H 6.691917 8.110870 9.929650 8.105679 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974587 4.513879 0.000000 45 H 4.571384 7.186943 6.069499 1.770132 0.000000 46 H 3.490853 6.387300 6.050751 4.763297 4.411553 47 H 4.893556 6.870193 5.983266 4.909131 4.829106 48 H 3.557955 5.131633 4.544969 4.417823 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516223973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000001 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1283 220. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000026 0.000000717 0.000000222 2 9 0.000000341 0.000001109 0.000000649 3 9 -0.000000415 0.000000412 -0.000000055 4 8 -0.000000153 0.000000018 -0.000000083 5 7 0.000000757 -0.000000153 0.000000346 6 7 0.000000668 -0.000000537 0.000000195 7 7 0.000001018 -0.000000509 0.000000387 8 7 -0.000000174 0.000000002 0.000000003 9 7 -0.000000535 -0.000002061 -0.000001179 10 6 0.000000930 -0.000000861 0.000000359 11 6 0.000000873 -0.000000072 0.000000620 12 6 0.000000534 0.000000140 0.000000347 13 6 0.000000071 0.000000404 0.000000140 14 6 -0.000000162 0.000000634 0.000000172 15 6 -0.000000573 0.000000846 -0.000000052 16 6 -0.000000240 0.000000492 0.000000115 17 6 -0.000000092 0.000000210 0.000000070 18 6 -0.000000080 -0.000000037 -0.000000284 19 6 -0.000000251 -0.000001870 -0.000000815 20 6 -0.000000246 -0.000000522 -0.000000294 21 6 -0.000000105 -0.000000666 -0.000000394 22 6 -0.000000231 -0.000001101 -0.000000517 23 6 -0.000000410 -0.000001306 -0.000000782 24 6 -0.000000482 -0.000001114 -0.000000861 25 6 -0.000000465 -0.000000755 -0.000000573 26 6 -0.000000004 0.000000518 0.000000218 27 6 -0.000000194 0.000000366 0.000000047 28 6 -0.000000126 0.000000551 0.000000090 29 6 -0.000000047 0.000000960 0.000000352 30 6 0.000000151 0.000001142 0.000000540 31 6 0.000000178 0.000000945 0.000000499 32 1 0.000001027 -0.000001147 0.000000161 33 1 0.000000924 0.000000240 0.000000688 34 1 -0.000000184 -0.000000149 -0.000000172 35 1 -0.000000044 0.000000925 0.000000333 36 1 -0.000000039 0.000000226 0.000000075 37 1 0.000000048 -0.000000534 -0.000000164 38 1 -0.000000058 -0.000001272 -0.000000499 39 1 -0.000000609 -0.000001326 -0.000000921 40 1 -0.000000524 -0.000000577 -0.000000564 41 1 -0.000000301 0.000000080 -0.000000150 42 1 -0.000000053 0.000001102 0.000000396 43 1 0.000000280 0.000001437 0.000000734 44 1 0.000000656 0.000000491 0.000000615 45 1 0.000000550 -0.000000008 0.000000327 46 1 -0.000000773 0.000000550 -0.000000268 47 1 -0.000000772 0.000001038 -0.000000069 48 1 -0.000000638 0.000001018 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000060 Search for a local minimum. Step number 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= -7.73D-12 DEPred=-8.67D-12 R= 8.92D-01 Trust test= 8.92D-01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.54647703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 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2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 -0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 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0.00000 0.00000 -3.14058 D30 0.92709 -0.00000 0.00000 0.00001 0.00001 0.92710 D31 3.04217 -0.00000 0.00000 0.00001 0.00001 3.04218 D32 -1.12242 -0.00000 0.00000 0.00001 0.00001 -1.12242 D33 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D34 -1.11526 -0.00000 0.00000 0.00000 0.00000 -1.11526 D35 1.00333 -0.00000 0.00000 0.00000 0.00000 1.00333 D36 -1.14006 0.00000 0.00000 0.00000 0.00000 -1.14005 D37 0.97503 0.00000 0.00000 0.00000 0.00000 0.97503 D38 3.09362 0.00000 0.00000 0.00000 0.00000 3.09362 D39 -1.05514 0.00000 0.00000 -0.00000 -0.00000 -1.05514 D40 1.07473 0.00000 0.00000 -0.00000 -0.00000 1.07473 D41 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 -1.07950 0.00000 0.00000 -0.00000 -0.00000 -1.07950 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0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.298248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978093 7.926394 6.673662 2 9 0 -1.989174 10.819274 2.821704 3 9 0 2.367799 9.375948 -0.054696 4 8 0 1.084454 8.418355 4.470071 5 7 0 1.125848 11.197541 5.089221 6 7 0 2.143393 10.918498 5.935384 7 7 0 2.702023 12.623214 4.566710 8 7 0 -0.492368 7.381523 6.489993 9 7 0 3.769352 4.254732 11.990074 10 6 0 3.060341 11.796682 5.583398 11 6 0 1.480095 12.213179 4.284143 12 6 0 -0.101796 10.427943 5.115955 13 6 0 -0.055071 9.191347 4.179758 14 6 0 -1.351213 8.339301 4.373917 15 6 0 -1.369040 7.117986 3.443989 16 6 0 -1.478382 7.879586 5.803376 17 6 0 -2.193877 7.228616 8.034163 18 6 0 -0.874557 7.012701 7.765492 19 6 0 2.985411 4.722516 11.278597 20 6 0 0.121001 6.429783 8.682261 21 6 0 -0.114503 6.371277 10.060171 22 6 0 0.818189 5.809977 10.914143 23 6 0 2.013891 5.301840 10.397235 24 6 0 2.264435 5.361900 9.023760 25 6 0 1.322489 5.922377 8.177974 26 6 0 0.069886 9.649340 2.730046 27 6 0 1.179048 9.294850 1.966303 28 6 0 1.283535 9.734257 0.658463 29 6 0 0.320777 10.524765 0.057939 30 6 0 -0.791016 10.885658 0.808404 31 6 0 -0.892827 10.445739 2.114728 32 1 0 4.018943 11.848060 6.080525 33 1 0 0.824938 12.618519 3.526728 34 1 0 0.912619 7.973307 5.323010 35 1 0 -2.207692 8.974853 4.140732 36 1 0 -2.744148 7.002804 8.934765 37 1 0 -1.027613 6.782001 10.475284 38 1 0 0.628831 5.770730 11.980387 39 1 0 3.191723 4.967747 8.624600 40 1 0 1.511265 5.963572 7.112529 41 1 0 1.954032 8.677372 2.399030 42 1 0 0.441159 10.847265 -0.969010 43 1 0 -1.579458 11.502636 0.394539 44 1 0 -0.929742 11.081029 4.841475 45 1 0 -0.239931 10.104675 6.146948 46 1 0 -0.486946 6.499188 3.616882 47 1 0 -2.260053 6.514197 3.627458 48 1 0 -1.377334 7.427951 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917753 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647809 4.234232 4.799737 0.000000 5 N 5.482079 3.871445 5.596475 2.847619 0.000000 6 N 5.977237 5.175226 6.189578 3.085321 1.352499 7 N 7.665708 5.320393 5.658077 4.506296 2.188582 8 N 2.551362 5.245465 7.415608 2.764322 4.375246 9 N 9.342021 12.661471 13.163119 9.005270 10.139649 10 C 7.254687 5.837798 6.174762 4.068995 2.084573 11 C 6.630367 4.014664 5.259603 3.819919 1.343563 12 C 4.117922 2.996486 5.825910 2.421321 1.449174 13 C 4.045209 2.869706 4.882109 1.407237 2.499302 14 C 2.847114 2.994433 5.875228 2.438847 3.849290 15 C 3.697751 3.804121 5.594923 2.960311 5.057077 16 C 1.734567 4.218181 7.165838 2.938725 4.277950 17 C 1.718386 6.332808 9.531504 4.986551 5.953622 18 C 2.540038 6.338250 8.789378 4.083307 5.355085 19 C 8.187408 11.551450 12.267005 7.976772 9.148349 20 C 3.984808 7.620144 9.490122 4.756596 6.054021 21 C 4.699679 8.700258 10.839761 6.072664 7.038582 22 C 6.072286 9.922798 11.637563 6.957054 7.940416 23 C 6.758193 10.190941 11.223479 6.760754 7.982663 24 C 6.291557 9.292019 9.926814 5.609845 7.129634 25 C 4.977353 7.977239 8.988698 4.476060 6.116079 26 C 5.273597 2.369995 3.620765 2.360584 3.012920 27 C 6.427575 3.618454 2.346091 2.654438 3.657278 28 C 7.590287 4.070319 1.346332 4.037275 4.668800 29 C 7.835934 3.614001 2.350057 4.948441 5.139511 30 C 6.924002 2.343793 3.605867 4.797163 4.700749 31 C 5.610643 1.356952 4.059869 3.683418 3.672583 32 H 8.042996 6.912003 6.817519 4.792459 3.126637 33 H 6.810453 3.413732 5.071616 4.312611 2.133333 34 H 4.118751 4.772469 5.744969 0.977292 3.239723 35 H 2.847546 2.278042 6.220741 3.355053 4.117337 36 H 2.453638 7.246030 10.610101 6.049420 6.881925 37 H 4.423386 8.706404 11.363885 6.572752 7.289998 38 H 6.768908 10.780687 12.683250 7.976363 8.785526 39 H 7.115222 9.734253 9.769405 5.797189 7.455004 40 H 4.919310 7.364923 7.984177 3.631902 5.624656 41 H 6.569803 4.507247 2.584566 2.261076 3.778131 42 H 8.867536 4.502978 2.590885 5.991413 6.106853 43 H 7.360236 2.554599 4.506157 5.763608 5.426951 44 H 4.183823 2.295733 6.144394 3.359280 2.073742 45 H 3.538343 3.824625 6.766956 2.722056 2.044136 46 H 4.193642 4.642428 5.468620 2.623058 5.181062 47 H 3.433546 4.388200 6.570000 3.939739 5.961106 48 H 4.592859 3.472054 4.882128 3.366874 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432610 0.000000 9 N 9.149251 11.237305 7.628235 0.000000 10 C 1.317533 1.358382 5.739101 9.921150 0.000000 11 C 2.200627 1.319500 5.665799 11.311894 2.087752 12 C 2.439873 3.603094 3.364699 10.017377 3.477220 13 C 3.301291 4.419165 2.967132 9.999871 4.296949 14 C 4.615486 5.900662 2.476435 10.045384 5.733947 15 C 5.743529 6.938414 3.180588 10.374819 6.788718 16 C 4.729659 6.442604 1.300666 8.885578 5.999337 17 C 6.068939 8.068132 2.302819 7.749408 7.381076 18 C 5.264273 7.382546 1.381665 6.857068 6.567452 19 C 8.224908 10.370668 6.488142 1.157405 9.082110 20 C 5.637727 7.871342 2.467401 5.383581 6.859029 21 C 6.541344 8.786219 3.729551 4.825828 7.717263 22 C 7.255425 9.500470 4.874466 3.505107 8.323745 23 C 7.174380 9.384618 5.086546 2.591374 8.151752 24 C 6.358341 8.531323 4.254270 3.505655 7.340026 25 C 5.537538 7.735992 2.876124 4.827037 6.652775 26 C 4.022982 4.375546 4.426774 11.337371 4.657845 27 C 4.395429 4.489941 5.188277 11.514706 4.783493 28 C 5.476101 5.062863 6.534212 12.830039 5.627223 29 C 6.166143 5.513877 7.205033 13.913369 6.297117 30 C 5.907433 5.417130 6.681961 13.776643 6.201894 31 C 4.903014 4.865857 5.356560 12.553364 5.429941 32 H 2.098294 2.150995 6.361568 9.625160 1.081061 33 H 3.229553 2.145934 6.159737 12.257680 3.146797 34 H 3.250224 5.039403 1.919908 8.150980 4.393029 35 H 5.092197 6.131663 3.316634 10.936945 6.147859 36 H 6.943847 8.962683 3.345274 7.701461 8.240450 37 H 6.912061 9.107206 4.065521 5.629614 8.111038 38 H 8.083036 10.306176 5.830623 3.487294 9.118432 39 H 6.613798 8.678275 4.894424 3.488332 7.476666 40 H 5.131915 7.228411 2.532327 5.639995 6.225998 41 H 4.190979 4.563770 4.939643 10.716495 4.592844 42 H 7.111492 6.237763 8.277654 14.915637 7.120081 43 H 6.700880 6.082251 7.437734 14.683267 6.966954 44 H 3.266070 3.955193 4.073727 10.944510 4.121089 45 H 2.527311 4.182736 2.756259 9.189032 3.751302 46 H 5.641315 6.969605 3.005547 9.657329 6.671872 47 H 6.641892 7.926189 3.474344 10.554253 7.748351 48 H 6.090512 6.952433 4.187102 11.338893 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391033 1.551714 0.000000 14 C 4.799093 2.544423 1.563222 0.000000 15 C 5.897832 3.918825 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526394 1.506939 2.481672 17 C 7.239239 4.809203 4.825270 3.916772 4.665006 18 C 6.686490 4.391023 4.274990 3.672853 4.350975 19 C 10.358494 8.947675 8.922359 8.919756 9.277963 20 C 7.391769 5.362225 5.284862 4.937155 5.489384 21 C 8.368576 6.395465 6.521931 6.142968 6.775345 22 C 9.240996 7.469335 7.586052 7.340187 7.892911 23 C 9.242371 7.658001 7.620097 7.538597 7.942936 24 C 8.367747 6.821641 6.596145 6.599914 6.886205 25 C 7.400064 5.630690 5.345050 5.240329 5.575340 26 C 3.313182 2.515603 1.525463 2.537329 2.997996 27 C 3.738937 3.583960 2.536365 3.621036 3.662656 28 C 4.396504 4.719065 3.806066 4.763654 4.651901 29 C 4.696335 5.076561 4.348409 5.118542 5.091853 30 C 4.359016 4.386288 3.844260 4.417085 4.634196 31 C 3.668919 3.103774 2.557281 3.122681 3.614921 32 H 3.131461 4.464036 5.221938 6.637958 7.639063 33 H 1.080374 2.860612 3.598107 4.874943 5.922520 34 H 4.402020 2.664047 1.930562 2.481868 3.077054 35 H 4.909897 2.738125 2.163832 1.091723 2.153310 36 H 8.162139 5.770348 5.884806 4.952558 5.661520 37 H 8.609095 6.547705 6.810612 6.305282 7.047593 38 H 10.072833 8.327297 8.545065 8.269009 8.869987 39 H 8.617745 7.278159 6.938090 7.076295 7.229303 40 H 6.859907 5.149648 4.633906 4.619293 4.804894 41 H 4.034872 3.830484 2.733434 3.865116 3.816600 42 H 5.526366 6.123514 5.431217 6.168415 6.054660 43 H 4.999475 5.062629 4.689744 5.088638 5.344958 44 H 2.720239 1.089659 2.184907 2.813063 4.225122 45 H 3.297623 1.089279 2.176735 2.737724 4.183442 46 H 6.079817 4.222638 2.784073 2.169349 1.091280 47 H 6.848236 4.710743 3.511995 2.171219 1.091845 48 H 5.884030 4.244481 2.834346 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027133 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771728 2.451989 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753901 2.487159 3.717370 1.398334 26 C 3.869693 6.254453 5.761906 10.288421 6.767350 27 C 4.877299 7.243264 6.561714 10.530337 7.377815 28 C 6.126837 8.530626 7.910379 11.865967 8.755134 29 C 6.576017 8.989340 8.553935 12.910055 9.549226 30 C 5.870153 8.219098 7.962905 12.722840 9.093087 31 C 4.531462 6.861656 6.611900 11.479221 7.764550 32 H 6.785734 7.984679 7.082807 8.880401 7.163847 33 H 5.739852 7.647304 7.230532 11.274128 8.085511 34 H 2.440579 4.189897 3.175293 7.094584 3.780700 35 H 2.120352 4.267123 4.331994 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820229 2.742027 2.723898 4.581610 2.158311 38 H 6.858795 5.066142 4.644136 2.672964 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022166 2.686854 4.590147 2.148079 41 H 4.899746 7.145542 6.290546 9.775037 6.920307 42 H 7.639173 10.054608 9.629461 13.928016 10.619024 43 H 6.510932 8.775455 8.659524 13.611420 9.864671 44 H 3.387551 5.160657 5.010411 9.858786 6.122891 45 H 2.569597 3.956160 3.547216 8.105818 4.479165 46 H 2.769332 4.791456 4.198203 8.597425 5.102204 47 H 2.685128 4.464730 4.392201 9.448012 5.588164 48 H 3.436934 5.698745 5.407212 10.257800 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031839 9.070838 9.025835 7.925215 6.718570 27 C 8.702371 9.609287 9.365986 8.151924 7.069583 28 C 10.082473 10.990700 10.724897 9.489883 8.430599 29 C 10.839077 11.846257 11.706691 10.527057 9.387245 30 C 10.316613 11.422698 11.445183 10.360490 9.132996 31 C 8.963097 10.091956 10.173919 9.140484 7.882346 32 H 7.932093 8.370611 8.093653 7.335612 6.839874 33 H 9.088259 10.046401 10.106990 9.216725 8.168229 34 H 5.105113 5.995805 5.839289 4.726775 3.539086 35 H 6.797044 8.065450 8.393844 7.543031 6.170827 36 H 2.929232 4.246295 5.260326 5.271280 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867326 3.388188 2.140579 1.082823 41 H 8.263776 9.056448 8.681537 7.414564 6.433121 42 H 11.915790 12.912232 12.744282 11.544220 10.425861 43 H 11.040896 12.199063 12.305119 11.267103 10.007120 44 H 7.076805 8.229007 8.539934 7.771918 6.543429 45 H 5.409927 6.503092 6.797932 6.086199 4.904880 46 H 6.455312 7.445026 7.325368 6.172346 4.940681 47 H 6.782596 7.941490 8.097301 7.135745 5.821688 48 H 7.837353 8.942439 8.944976 7.838057 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626289 5.613440 6.430349 7.190208 7.201194 33 H 3.165569 3.688779 4.093437 4.082950 3.606024 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037394 4.989144 5.046245 4.094210 36 H 7.309000 8.318919 9.601054 10.029757 9.215695 37 H 8.331558 9.142567 10.508435 11.151122 10.504502 38 H 10.046136 10.630335 12.013498 12.839023 12.368980 39 H 8.149169 8.191923 9.477349 10.607095 10.581910 40 H 5.904965 6.139334 7.478295 8.484632 8.322825 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920364 4.975484 4.040183 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319638 3.649065 4.727844 5.433577 5.217386 47 H 4.007878 4.724287 5.633891 5.957081 5.405072 48 H 2.671973 3.194768 3.927386 4.236570 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466803 0.000000 33 H 3.108928 4.161388 0.000000 34 H 4.434595 5.023623 4.981195 0.000000 35 H 2.827909 7.126647 4.780182 3.483851 0.000000 36 H 7.860922 8.795601 8.574467 5.230545 5.211479 37 H 9.129077 8.393247 9.261712 5.632907 6.806448 38 H 11.022812 9.123331 10.880947 7.018016 8.931542 39 H 9.437711 7.382095 9.493381 5.012804 8.081810 40 H 7.130743 6.479250 7.590608 2.756772 5.632942 41 H 3.363415 5.279255 4.251964 3.182751 4.521280 42 H 3.383811 7.968568 4.847297 6.933355 6.052421 43 H 2.132497 7.986980 4.103282 6.554116 4.562710 44 H 2.800019 5.158785 2.677935 3.644737 2.561283 45 H 4.098951 4.602370 3.784033 2.559292 3.028776 46 H 4.242225 7.415053 6.259023 2.653806 3.060115 47 H 4.428846 8.596128 6.840326 3.881977 2.514164 48 H 3.069510 7.887968 5.750356 3.754794 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708588 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744375 4.292301 4.950951 2.470216 0.000000 41 H 8.221491 8.815244 10.099858 7.351934 5.456906 42 H 11.091024 12.233378 13.910187 11.583250 9.502992 43 H 9.723191 11.144970 13.113472 11.541354 9.239328 44 H 6.056320 7.087385 9.032856 8.286781 6.107747 45 H 4.864631 5.513176 7.318937 6.656053 4.598670 46 H 5.799007 6.885491 8.468992 6.399622 4.061931 47 H 5.351691 6.962998 8.869600 7.555448 5.164470 48 H 6.691904 8.110870 9.929659 8.105715 5.719930 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974591 4.513881 0.000000 45 H 4.571385 7.186945 6.069500 1.770132 0.000000 46 H 3.490849 6.387296 6.050749 4.763293 4.411552 47 H 4.893555 6.870192 5.983268 4.909126 4.829105 48 H 3.557956 5.131633 4.544969 4.417821 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512875061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2772 383. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000282 0.000000705 0.000000174 2 9 0.000000277 0.000001093 0.000000693 3 9 -0.000000593 0.000000485 0.000000086 4 8 -0.000000337 0.000000187 -0.000000045 5 7 0.000000719 -0.000000210 0.000000487 6 7 0.000000604 -0.000000667 0.000000002 7 7 0.000000951 -0.000000566 0.000000381 8 7 0.000000108 -0.000000249 0.000000119 9 7 -0.000000447 -0.000002172 -0.000001065 10 6 0.000000844 -0.000000687 0.000000487 11 6 0.000001314 0.000000046 0.000000383 12 6 0.000000368 0.000000259 0.000000511 13 6 0.000000403 0.000000391 0.000000065 14 6 -0.000000337 0.000000365 0.000000164 15 6 -0.000000344 0.000000861 -0.000000076 16 6 -0.000000876 0.000000783 -0.000000053 17 6 -0.000000128 0.000000245 0.000000166 18 6 -0.000000134 0.000000026 -0.000000430 19 6 -0.000000440 -0.000001661 -0.000001053 20 6 -0.000000192 -0.000000565 -0.000000198 21 6 -0.000000078 -0.000000660 -0.000000396 22 6 0.000000005 -0.000001160 -0.000000519 23 6 -0.000000457 -0.000001325 -0.000000761 24 6 -0.000000437 -0.000001236 -0.000000649 25 6 -0.000000524 -0.000000751 -0.000000549 26 6 -0.000000041 0.000000493 0.000000297 27 6 -0.000000295 0.000000440 0.000000057 28 6 0.000000189 0.000000459 -0.000000141 29 6 -0.000000148 0.000000961 0.000000500 30 6 0.000000114 0.000001152 0.000000483 31 6 0.000000242 0.000000892 0.000000518 32 1 0.000000963 -0.000001125 0.000000175 33 1 0.000000880 0.000000123 0.000000650 34 1 -0.000000149 -0.000000163 -0.000000190 35 1 -0.000000035 0.000000876 0.000000303 36 1 -0.000000021 0.000000227 0.000000053 37 1 0.000000052 -0.000000459 -0.000000203 38 1 -0.000000014 -0.000001229 -0.000000556 39 1 -0.000000692 -0.000001357 -0.000000903 40 1 -0.000000600 -0.000000592 -0.000000619 41 1 -0.000000247 0.000000061 -0.000000127 42 1 -0.000000036 0.000001106 0.000000374 43 1 0.000000309 0.000001420 0.000000714 44 1 0.000000660 0.000000478 0.000000669 45 1 0.000000631 0.000000005 0.000000336 46 1 -0.000000853 0.000000562 -0.000000299 47 1 -0.000000817 0.000001048 -0.000000056 48 1 -0.000000641 0.000001088 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002172 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000079 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.73D-12 DEPred=-2.30D-11 R= 1.19D-01 Trust test= 1.19D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.02165695D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818175D-03 Quartic linear search produced a step of -0.43465. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 -0.00000 -0.00000 -0.00000 2.14055 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 -0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 -0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27110 0.00000 0.00001 -0.00000 0.00001 1.27111 D6 -0.83633 -0.00000 0.00001 -0.00000 0.00001 -0.83633 D7 -2.93516 0.00000 0.00001 -0.00000 0.00001 -2.93515 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11825 D10 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 -0.00000 -0.00000 -0.00000 -3.11614 D13 0.03453 -0.00000 -0.00000 -0.00000 -0.00000 0.03453 D14 -1.55918 -0.00000 -0.00001 -0.00000 -0.00001 -1.55919 D15 2.58166 -0.00000 -0.00001 -0.00000 -0.00001 2.58164 D16 0.54204 -0.00000 -0.00001 -0.00000 -0.00001 0.54202 D17 1.55274 -0.00000 -0.00001 -0.00000 -0.00001 1.55273 D18 -0.58960 -0.00000 -0.00001 -0.00000 -0.00001 -0.58962 D19 -2.62922 -0.00000 -0.00001 -0.00000 -0.00001 -2.62924 D20 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D22 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 -0.00000 -0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13342 -0.00000 0.00000 -0.00000 0.00000 3.13342 D26 -0.00744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12023 -0.00000 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3.13791 D100 0.00428 0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.361294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926406 6.673666 2 9 0 -1.989180 10.819266 2.821698 3 9 0 2.367806 9.375954 -0.054690 4 8 0 1.084455 8.418364 4.470076 5 7 0 1.125841 11.197546 5.089223 6 7 0 2.143376 10.918512 5.935399 7 7 0 2.702022 12.623213 4.566714 8 7 0 -0.492368 7.381520 6.489991 9 7 0 3.769352 4.254717 11.990064 10 6 0 3.060328 11.796693 5.583416 11 6 0 1.480097 12.213174 4.284137 12 6 0 -0.101803 10.427948 5.115953 13 6 0 -0.055073 9.191350 4.179759 14 6 0 -1.351213 8.339299 4.373916 15 6 0 -1.369032 7.117983 3.443990 16 6 0 -1.478382 7.879586 5.803376 17 6 0 -2.193873 7.228628 8.034167 18 6 0 -0.874555 7.012705 7.765493 19 6 0 2.985412 4.722505 11.278588 20 6 0 0.121002 6.429783 8.682259 21 6 0 -0.114491 6.371294 10.060172 22 6 0 0.818201 5.809990 10.914141 23 6 0 2.013891 5.301833 10.397229 24 6 0 2.264425 5.361876 9.023751 25 6 0 1.322479 5.922356 8.177967 26 6 0 0.069885 9.649341 2.730046 27 6 0 1.179051 9.294854 1.966307 28 6 0 1.283538 9.734259 0.658466 29 6 0 0.320779 10.524763 0.057939 30 6 0 -0.791018 10.885651 0.808400 31 6 0 -0.892830 10.445735 2.114725 32 1 0 4.018924 11.848077 6.080553 33 1 0 0.824949 12.618505 3.526710 34 1 0 0.912618 7.973312 5.323013 35 1 0 -2.207693 8.974847 4.140728 36 1 0 -2.744142 7.002821 8.934772 37 1 0 -1.027593 6.782034 10.475288 38 1 0 0.628851 5.770756 11.980388 39 1 0 3.191705 4.967707 8.624588 40 1 0 1.511247 5.963540 7.112520 41 1 0 1.954036 8.677380 2.399036 42 1 0 0.441162 10.847262 -0.969010 43 1 0 -1.579461 11.502626 0.394533 44 1 0 -0.929750 11.081033 4.841470 45 1 0 -0.239940 10.104682 6.146946 46 1 0 -0.486937 6.499188 3.616886 47 1 0 -2.260044 6.514192 3.627457 48 1 0 -1.377323 7.427947 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917748 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647806 4.234231 4.799737 0.000000 5 N 5.482067 3.871449 5.596473 2.847614 0.000000 6 N 5.977219 5.175231 6.189590 3.085324 1.352499 7 N 7.665697 5.320402 5.658070 4.506286 2.188582 8 N 2.551362 5.245466 7.415606 2.764321 4.375249 9 N 9.342021 12.661475 13.163112 9.005268 10.139657 10 C 7.254671 5.837806 6.174771 4.068993 2.084573 11 C 6.630360 4.014673 5.259587 3.819907 1.343563 12 C 4.117913 2.996486 5.825909 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697759 3.804120 5.594922 2.960311 5.057076 16 C 1.734566 4.218179 7.165837 2.938725 4.277949 17 C 1.718386 6.332805 9.531502 4.986547 5.953613 18 C 2.540037 6.338249 8.789375 4.083304 5.355082 19 C 8.187407 11.551453 12.266998 7.976770 9.148355 20 C 3.984808 7.620145 9.490118 4.756594 6.054021 21 C 4.699680 8.700254 10.839752 6.072655 7.038570 22 C 6.072287 9.922796 11.637553 6.957046 7.940408 23 C 6.758193 10.190943 11.223472 6.760751 7.982668 24 C 6.291556 9.292025 9.926813 5.609850 7.129652 25 C 4.977351 7.977245 8.988698 4.476066 6.116096 26 C 5.273594 2.369995 3.620765 2.360584 3.012921 27 C 6.427574 3.618454 2.346091 2.654438 3.657276 28 C 7.590286 4.070319 1.346332 4.037275 4.668799 29 C 7.835933 3.614001 2.350057 4.948441 5.139512 30 C 6.923999 2.343793 3.605867 4.797163 4.700752 31 C 5.610639 1.356952 4.059869 3.683418 3.672586 32 H 8.042977 6.912012 6.817535 4.792460 3.126637 33 H 6.810450 3.413741 5.071584 4.312594 2.133332 34 H 4.118747 4.772469 5.744968 0.977292 3.239723 35 H 2.847546 2.278040 6.220741 3.355054 4.117339 36 H 2.453638 7.246026 10.610099 6.049416 6.881914 37 H 4.423387 8.706396 11.363872 6.572739 7.289974 38 H 6.768909 10.780683 12.683237 7.976351 8.785511 39 H 7.115220 9.734262 9.769408 5.797199 7.455032 40 H 4.919307 7.364932 7.984182 3.631918 5.624686 41 H 6.569801 4.507247 2.584566 2.261076 3.778127 42 H 8.867535 4.502978 2.590885 5.991413 6.106854 43 H 7.360233 2.554600 4.506157 5.763608 5.426955 44 H 4.183815 2.295734 6.144392 3.359279 2.073743 45 H 3.538330 3.824624 6.766955 2.722055 2.044135 46 H 4.193650 4.642427 5.468620 2.623060 5.181061 47 H 3.433560 4.388198 6.569999 3.939740 5.961106 48 H 4.592866 3.472052 4.882126 3.366873 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432610 0.000000 9 N 9.149258 11.237307 7.628235 0.000000 10 C 1.317533 1.358382 5.739101 9.921152 0.000000 11 C 2.200627 1.319500 5.665800 11.311899 2.087752 12 C 2.439872 3.603095 3.364705 10.017386 3.477220 13 C 3.301294 4.419162 2.967133 9.999872 4.296951 14 C 4.615487 5.900661 2.476434 10.045382 5.733947 15 C 5.743531 6.938411 3.180583 10.374809 6.788718 16 C 4.729655 6.442601 1.300666 8.885578 5.999333 17 C 6.068921 8.068121 2.302819 7.749407 7.381059 18 C 5.264265 7.382540 1.381664 6.857068 6.567443 19 C 8.224913 10.370668 6.488142 1.157405 9.082111 20 C 5.637723 7.871338 2.467401 5.383580 6.859023 21 C 6.541323 8.786201 3.729550 4.825828 7.717239 22 C 7.255409 9.500455 4.874465 3.505107 8.323724 23 C 7.174383 9.384617 5.086545 2.591374 8.151750 24 C 6.358363 8.531336 4.254270 3.505655 7.340044 25 C 5.537558 7.736005 2.876125 4.827037 6.652792 26 C 4.022990 4.375546 4.426773 11.337370 4.657852 27 C 4.395439 4.489936 5.188276 11.514702 4.783500 28 C 5.476112 5.062860 6.534211 12.830034 5.627233 29 C 6.166153 5.513879 7.205031 13.913366 6.297129 30 C 5.907442 5.417136 6.681961 13.776642 6.201905 31 C 4.903022 4.865863 5.356560 12.553365 5.429950 32 H 2.098294 2.150995 6.361566 9.625161 1.081061 33 H 3.229553 2.145934 6.159738 12.257684 3.146797 34 H 3.250228 5.039398 1.919907 8.150979 4.393029 35 H 5.092199 6.131667 3.316635 10.936946 6.147862 36 H 6.943826 8.962670 3.345273 7.701460 8.240429 37 H 6.912025 9.107176 4.065519 5.629614 8.111000 38 H 8.083011 10.306152 5.830622 3.487293 9.118402 39 H 6.613835 8.678301 4.894425 3.488332 7.476700 40 H 5.131954 7.228439 2.532328 5.639995 6.226033 41 H 4.190989 4.563760 4.939641 10.716489 4.592849 42 H 7.111503 6.237766 8.277653 14.915633 7.120093 43 H 6.700889 6.082261 7.437734 14.683267 6.966966 44 H 3.266068 3.955196 4.073735 10.944521 4.121089 45 H 2.527305 4.182736 2.756267 9.189044 3.751298 46 H 5.641319 6.969599 3.005540 9.657316 6.671873 47 H 6.641893 7.926187 3.474340 10.554243 7.748351 48 H 6.090514 6.952429 4.187097 11.338882 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976855 2.526393 1.506939 2.481673 17 C 7.239233 4.809197 4.825267 3.916772 4.665011 18 C 6.686487 4.391023 4.274989 3.672853 4.350974 19 C 10.358497 8.947684 8.922359 8.919754 9.277953 20 C 7.391768 5.362229 5.284861 4.937154 5.489379 21 C 8.368564 6.395459 6.521925 6.142966 6.775343 22 C 9.240987 7.469332 7.586047 7.340184 7.892907 23 C 9.242374 7.658008 7.620097 7.538595 7.942927 24 C 8.367760 6.821657 6.596151 6.599913 6.886193 25 C 7.400078 5.630707 5.345057 5.240329 5.575329 26 C 3.313176 2.515603 1.525463 2.537329 2.997995 27 C 3.738924 3.583959 2.536365 3.621036 3.662655 28 C 4.396493 4.719065 3.806066 4.763654 4.651900 29 C 4.696328 5.076560 4.348409 5.118542 5.091852 30 C 4.359017 4.386288 3.844260 4.417084 4.634195 31 C 3.668920 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221941 6.637959 7.639065 33 H 1.080374 2.860613 3.598098 4.874940 5.922511 34 H 4.402014 2.664049 1.930562 2.481867 3.077051 35 H 4.909901 2.738127 2.163832 1.091723 2.153310 36 H 8.162132 5.770340 5.884802 4.952558 5.661526 37 H 8.609074 6.547690 6.810601 6.305279 7.047594 38 H 10.072817 8.327289 8.545058 8.269007 8.869985 39 H 8.617768 7.278183 6.938100 7.076295 7.229288 40 H 6.859931 5.149675 4.633919 4.619292 4.804879 41 H 4.034856 3.830483 2.733434 3.865116 3.816599 42 H 5.526360 6.123513 5.431217 6.168415 6.054659 43 H 4.999479 5.062629 4.689744 5.088637 5.344958 44 H 2.720244 1.089659 2.184908 2.813066 4.225125 45 H 3.297625 1.089279 2.176735 2.737725 4.183442 46 H 6.079810 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771728 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288420 6.767348 27 C 4.877298 7.243261 6.561712 10.530333 7.377813 28 C 6.126836 8.530624 7.910377 11.865962 8.755131 29 C 6.576016 8.989338 8.553932 12.910052 9.549224 30 C 5.870152 8.219096 7.962903 12.722839 9.093086 31 C 4.531461 6.861653 6.611899 11.479221 7.764550 32 H 6.785729 7.984658 7.082795 8.880399 7.163838 33 H 5.739851 7.647302 7.230532 11.274131 8.085513 34 H 2.440577 4.189893 3.175290 7.094583 3.780698 35 H 2.120352 4.267123 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742030 2.723898 4.581611 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775030 6.920303 42 H 7.639173 10.054607 9.629459 13.928012 10.619021 43 H 6.510931 8.775453 8.659523 13.611421 9.864671 44 H 3.387553 5.160654 5.010414 9.858796 6.122897 45 H 2.569597 3.956152 3.547217 8.105829 4.479171 46 H 2.769333 4.791460 4.198200 8.597412 5.102197 47 H 2.685130 4.464739 4.392201 9.448003 5.588160 48 H 3.436934 5.698749 5.407210 10.257790 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070833 9.025833 7.925218 6.718575 27 C 8.702363 9.609279 9.365982 8.151925 7.069585 28 C 10.082465 10.990692 10.724893 9.489883 8.430600 29 C 10.839070 11.846250 11.706688 10.527058 9.387247 30 C 10.316608 11.422694 11.445182 10.360494 9.133000 31 C 8.963092 10.091952 10.173919 9.140489 7.882351 32 H 7.932064 8.370585 8.093649 7.335631 6.839892 33 H 9.088252 10.046396 10.106993 9.216736 8.168240 34 H 5.105105 5.995798 5.839287 4.726780 3.539092 35 H 6.797044 8.065450 8.393844 7.543032 6.170828 36 H 2.929235 4.246297 5.260326 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056438 8.681531 7.414564 6.433122 42 H 11.915783 12.912225 12.744279 11.544221 10.425862 43 H 11.040892 12.199060 12.305119 11.267107 10.007123 44 H 7.076803 8.229007 8.539943 7.771936 6.543446 45 H 5.409922 6.503091 6.797942 6.086219 4.904900 46 H 6.455309 7.445019 7.325357 6.172331 4.940666 47 H 6.782598 7.941490 8.097292 7.135730 5.821674 48 H 7.837350 8.942434 8.944967 7.838045 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626299 5.613452 6.430365 7.190224 7.201208 33 H 3.165553 3.688753 4.093410 4.082930 3.606014 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308997 8.318916 9.601053 10.029755 9.215693 37 H 8.331547 9.142555 10.508423 11.151112 10.504493 38 H 10.046127 10.630325 12.013488 12.839014 12.368973 39 H 8.149177 8.191929 9.477353 10.607100 10.581916 40 H 5.904975 6.139342 7.478302 8.484638 8.322832 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920363 4.975483 4.040182 45 H 3.461002 4.488552 5.708031 6.129183 5.423438 46 H 3.319638 3.649065 4.727845 5.433577 5.217386 47 H 4.007877 4.724286 5.633890 5.957079 5.405070 48 H 2.671970 3.194766 3.927384 4.236568 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466814 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023624 4.981185 0.000000 35 H 2.827908 7.126649 4.780186 3.483851 0.000000 36 H 7.860920 8.795575 8.574465 5.230541 5.211480 37 H 9.129068 8.393201 9.261698 5.632895 6.806447 38 H 11.022805 9.123293 10.880937 7.018007 8.931542 39 H 9.437719 7.382133 9.493398 5.012814 8.081812 40 H 7.130752 6.479288 7.590626 2.756788 5.632943 41 H 3.363415 5.279266 4.251935 3.182751 4.521280 42 H 3.383811 7.968585 4.847277 6.933355 6.052420 43 H 2.132497 7.986994 4.103279 6.554116 4.562710 44 H 2.800019 5.158784 2.677944 3.644740 2.561288 45 H 4.098950 4.602364 3.784037 2.559295 3.028777 46 H 4.242224 7.415055 6.259011 2.653802 3.060115 47 H 4.428844 8.596130 6.840320 3.881975 2.514163 48 H 3.069507 7.887972 5.750344 3.754790 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815231 10.099845 7.351938 5.456915 42 H 11.091023 12.233367 13.910177 11.583254 9.502997 43 H 9.723190 11.144962 13.113466 11.541361 9.239335 44 H 6.056315 7.087374 9.032852 8.286804 6.107771 45 H 4.864621 5.513159 7.318930 6.656080 4.598700 46 H 5.799012 6.885491 8.468988 6.399603 4.061911 47 H 5.351701 6.963007 8.869603 7.555429 5.164448 48 H 6.691910 8.110870 9.929655 8.105700 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974590 4.513880 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490849 6.387296 6.050749 4.763296 4.411553 47 H 4.893554 6.870190 5.983266 4.909129 4.829106 48 H 3.557954 5.131631 4.544967 4.417822 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515562888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000001 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1320. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3453 3378. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 3099 757. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000011 0.000000717 0.000000244 2 9 0.000000367 0.000001095 0.000000654 3 9 -0.000000443 0.000000425 -0.000000027 4 8 -0.000000165 0.000000056 -0.000000085 5 7 0.000000775 -0.000000096 0.000000298 6 7 0.000000662 -0.000000628 0.000000195 7 7 0.000000895 -0.000000501 0.000000410 8 7 -0.000000143 -0.000000038 0.000000030 9 7 -0.000000423 -0.000002136 -0.000001072 10 6 0.000000949 -0.000000817 0.000000339 11 6 0.000001011 -0.000000056 0.000000577 12 6 0.000000490 0.000000176 0.000000405 13 6 0.000000116 0.000000352 0.000000166 14 6 -0.000000205 0.000000600 0.000000161 15 6 -0.000000523 0.000000862 -0.000000043 16 6 -0.000000255 0.000000511 0.000000141 17 6 -0.000000161 0.000000222 0.000000100 18 6 -0.000000055 0.000000011 -0.000000444 19 6 -0.000000612 -0.000001642 -0.000001145 20 6 -0.000000246 -0.000000534 -0.000000241 21 6 -0.000000109 -0.000000672 -0.000000343 22 6 -0.000000048 -0.000001176 -0.000000578 23 6 -0.000000269 -0.000001389 -0.000000702 24 6 -0.000000480 -0.000001156 -0.000000621 25 6 -0.000000414 -0.000000776 -0.000000581 26 6 -0.000000009 0.000000518 0.000000249 27 6 -0.000000127 0.000000369 -0.000000026 28 6 -0.000000110 0.000000556 0.000000061 29 6 -0.000000053 0.000000949 0.000000395 30 6 0.000000181 0.000001136 0.000000499 31 6 0.000000069 0.000000995 0.000000497 32 1 0.000001012 -0.000001145 0.000000167 33 1 0.000000927 0.000000193 0.000000700 34 1 -0.000000202 -0.000000170 -0.000000162 35 1 -0.000000048 0.000000921 0.000000315 36 1 -0.000000046 0.000000225 0.000000067 37 1 0.000000047 -0.000000528 -0.000000175 38 1 -0.000000068 -0.000001258 -0.000000526 39 1 -0.000000658 -0.000001310 -0.000000929 40 1 -0.000000544 -0.000000574 -0.000000586 41 1 -0.000000296 0.000000077 -0.000000142 42 1 -0.000000053 0.000001102 0.000000401 43 1 0.000000289 0.000001432 0.000000738 44 1 0.000000632 0.000000485 0.000000613 45 1 0.000000555 -0.000000003 0.000000353 46 1 -0.000000778 0.000000545 -0.000000270 47 1 -0.000000783 0.000001041 -0.000000069 48 1 -0.000000638 0.000001037 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002136 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000057 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= 3.32D-11 DEPred=-2.36D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.86437185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.277495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978096 7.926385 6.673659 2 9 0 -1.989170 10.819280 2.821709 3 9 0 2.367794 9.375943 -0.054700 4 8 0 1.084454 8.418350 4.470068 5 7 0 1.125854 11.197539 5.089219 6 7 0 2.143406 10.918491 5.935371 7 7 0 2.702023 12.623217 4.566705 8 7 0 -0.492368 7.381524 6.489994 9 7 0 3.769351 4.254741 11.990081 10 6 0 3.060350 11.796679 5.583385 11 6 0 1.480094 12.213182 4.284144 12 6 0 -0.101790 10.427940 5.115957 13 6 0 -0.055070 9.191345 4.179759 14 6 0 -1.351214 8.339302 4.373918 15 6 0 -1.369044 7.117989 3.443988 16 6 0 -1.478382 7.879585 5.803377 17 6 0 -2.193880 7.228607 8.034160 18 6 0 -0.874559 7.012698 7.765492 19 6 0 2.985410 4.722524 11.278602 20 6 0 0.121000 6.429782 8.682262 21 6 0 -0.114511 6.371266 10.060171 22 6 0 0.818181 5.809968 10.914143 23 6 0 2.013890 5.301845 10.397239 24 6 0 2.264440 5.361915 9.023766 25 6 0 1.322494 5.922389 8.177978 26 6 0 0.069887 9.649340 2.730047 27 6 0 1.179046 9.294848 1.966302 28 6 0 1.283531 9.734254 0.658461 29 6 0 0.320775 10.524766 0.057940 30 6 0 -0.791016 10.885662 0.808407 31 6 0 -0.892826 10.445742 2.114731 32 1 0 4.018956 11.848054 6.080505 33 1 0 0.824930 12.618526 3.526737 34 1 0 0.912620 7.973304 5.323008 35 1 0 -2.207691 8.974857 4.140735 36 1 0 -2.744152 7.002791 8.934760 37 1 0 -1.027627 6.781979 10.475281 38 1 0 0.628817 5.770713 11.980386 39 1 0 3.191734 4.967773 8.624609 40 1 0 1.511276 5.963592 7.112534 41 1 0 1.954029 8.677367 2.399026 42 1 0 0.441156 10.847267 -0.969008 43 1 0 -1.579456 11.502643 0.394545 44 1 0 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6.332810 9.531504 4.986553 5.953631 18 C 2.540038 6.338250 8.789379 4.083308 5.355089 19 C 8.187407 11.551447 12.267009 7.976772 9.148346 20 C 3.984808 7.620143 9.490124 4.756598 6.054023 21 C 4.699678 8.700259 10.839766 6.072670 7.038592 22 C 6.072285 9.922798 11.637569 6.957058 7.940424 23 C 6.758193 10.190938 11.223482 6.760755 7.982662 24 C 6.291557 9.292015 9.926815 5.609842 7.129625 25 C 4.977354 7.977235 8.988697 4.476056 6.116070 26 C 5.273599 2.369995 3.620765 2.360584 3.012918 27 C 6.427576 3.618454 2.346091 2.654438 3.657277 28 C 7.590287 4.070319 1.346332 4.037274 4.668798 29 C 7.835934 3.614001 2.350057 4.948441 5.139507 30 C 6.924003 2.343793 3.605867 4.797163 4.700745 31 C 5.610645 1.356952 4.059869 3.683418 3.672579 32 H 8.043012 6.911997 6.817507 4.792460 3.126637 33 H 6.810455 3.413724 5.071633 4.312621 2.133333 34 H 4.118753 4.772469 5.744970 0.977292 3.239725 35 H 2.847546 2.278042 6.220740 3.355053 4.117336 36 H 2.453637 7.246032 10.610101 6.049422 6.881936 37 H 4.423384 8.706407 11.363892 6.572760 7.290015 38 H 6.768907 10.780689 12.683258 7.976369 8.785538 39 H 7.115223 9.734246 9.769404 5.797182 7.454987 40 H 4.919311 7.364917 7.984172 3.631892 5.624638 41 H 6.569803 4.507247 2.584566 2.261076 3.778131 42 H 8.867536 4.502978 2.590885 5.991413 6.106850 43 H 7.360237 2.554600 4.506157 5.763608 5.426947 44 H 4.183827 2.295733 6.144397 3.359280 2.073741 45 H 3.538355 3.824627 6.766955 2.722054 2.044137 46 H 4.193637 4.642429 5.468618 2.623058 5.181064 47 H 3.433538 4.388200 6.569997 3.939739 5.961106 48 H 4.592854 3.472055 4.882124 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432614 0.000000 9 N 9.149250 11.237308 7.628236 0.000000 10 C 1.317533 1.358382 5.739105 9.921152 0.000000 11 C 2.200627 1.319500 5.665800 11.311894 2.087752 12 C 2.439874 3.603094 3.364696 10.017369 3.477220 13 C 3.301288 4.419167 2.967131 9.999869 4.296949 14 C 4.615487 5.900663 2.476436 10.045385 5.733948 15 C 5.743528 6.938416 3.180592 10.374825 6.788718 16 C 4.729664 6.442608 1.300666 8.885579 5.999343 17 C 6.068954 8.068143 2.302819 7.749407 7.381091 18 C 5.264282 7.382554 1.381665 6.857068 6.567463 19 C 8.224907 10.370672 6.488143 1.157405 9.082114 20 C 5.637734 7.871349 2.467402 5.383581 6.859038 21 C 6.541362 8.786235 3.729552 4.825828 7.717283 22 C 7.255439 9.500484 4.874467 3.505107 8.323762 23 C 7.174382 9.384623 5.086547 2.591373 8.151757 24 C 6.358331 8.531318 4.254270 3.505655 7.340019 25 C 5.537528 7.735987 2.876124 4.827037 6.652769 26 C 4.022975 4.375545 4.426773 11.337370 4.657839 27 C 4.395420 4.489944 5.188277 11.514708 4.783487 28 C 5.476091 5.062864 6.534212 12.830042 5.627215 29 C 6.166133 5.513873 7.205032 13.913370 6.297108 30 C 5.907425 5.417123 6.681961 13.776643 6.201885 31 C 4.903008 4.865851 5.356559 12.553363 5.429934 32 H 2.098294 2.150995 6.361573 9.625165 1.081061 33 H 3.229553 2.145934 6.159736 12.257679 3.146797 34 H 3.250223 5.039410 1.919908 8.150980 4.393033 35 H 5.092198 6.131662 3.316634 10.936945 6.147859 36 H 6.943865 8.962696 3.345274 7.701460 8.240469 37 H 6.912088 9.107230 4.065522 5.629613 8.111068 38 H 8.083057 10.306196 5.830624 3.487293 9.118456 39 H 6.613776 8.678262 4.894424 3.488332 7.476648 40 H 5.131893 7.228397 2.532326 5.639995 6.225980 41 H 4.190971 4.563777 4.939644 10.716498 4.592841 42 H 7.111483 6.237759 8.277654 14.915639 7.120071 43 H 6.700872 6.082242 7.437734 14.683265 6.966944 44 H 3.266071 3.955191 4.073721 10.944499 4.121089 45 H 2.527313 4.182736 2.756254 9.189021 3.751303 46 H 5.641314 6.969610 3.005551 9.657338 6.671874 47 H 6.641892 7.926191 3.474349 10.554261 7.748352 48 H 6.090507 6.952432 4.187104 11.338899 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391035 1.551714 0.000000 14 C 4.799094 2.544424 1.563222 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462665 2.976855 2.526394 1.506939 2.481672 17 C 7.239246 4.809207 4.825272 3.916772 4.665004 18 C 6.686494 4.391023 4.274991 3.672854 4.350976 19 C 10.358493 8.947668 8.922357 8.919757 9.277969 20 C 7.391772 5.362222 5.284862 4.937156 5.489387 21 C 8.368586 6.395468 6.521934 6.142969 6.775346 22 C 9.241005 7.469336 7.586054 7.340188 7.892914 23 C 9.242372 7.657995 7.620096 7.538598 7.942941 24 C 8.367740 6.821629 6.596140 6.599915 6.886213 25 C 7.400058 5.630679 5.345046 5.240330 5.575347 26 C 3.313184 2.515603 1.525463 2.537329 2.997995 27 C 3.738943 3.583960 2.536365 3.621035 3.662654 28 C 4.396509 4.719066 3.806066 4.763653 4.651899 29 C 4.696335 5.076561 4.348409 5.118541 5.091851 30 C 4.359013 4.386289 3.844260 4.417084 4.634195 31 C 3.668916 3.103774 2.557281 3.122681 3.614921 32 H 3.131461 4.464036 5.221937 6.637959 7.639063 33 H 1.080374 2.860611 3.598111 4.874944 5.922523 34 H 4.402026 2.664045 1.930561 2.481868 3.077055 35 H 4.909895 2.738125 2.163832 1.091723 2.153310 36 H 8.162148 5.770354 5.884809 4.952558 5.661517 37 H 8.609112 6.547714 6.810618 6.305284 7.047592 38 H 10.072846 8.327300 8.545070 8.269011 8.869988 39 H 8.617732 7.278143 6.938083 7.076296 7.229312 40 H 6.859893 5.149631 4.633897 4.619293 4.804904 41 H 4.034882 3.830485 2.733434 3.865115 3.816598 42 H 5.526366 6.123515 5.431217 6.168414 6.054658 43 H 4.999469 5.062630 4.689744 5.088637 5.344958 44 H 2.720237 1.089659 2.184907 2.813061 4.225121 45 H 3.297623 1.089279 2.176735 2.737726 4.183443 46 H 6.079822 4.222638 2.784073 2.169349 1.091280 47 H 6.848237 4.710743 3.511995 2.171219 1.091845 48 H 5.884030 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027132 2.500932 3.716509 1.399115 22 C 5.973061 4.402199 3.771728 2.451988 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933607 3.763197 2.452123 2.418947 25 C 4.161040 3.753901 2.487159 3.717370 1.398334 26 C 3.869693 6.254454 5.761906 10.288420 6.767350 27 C 4.877298 7.243264 6.561715 10.530339 7.377817 28 C 6.126836 8.530626 7.910380 11.865969 8.755135 29 C 6.576017 8.989340 8.553935 12.910056 9.549227 30 C 5.870153 8.219098 7.962905 12.722840 9.093086 31 C 4.531462 6.861657 6.611900 11.479219 7.764550 32 H 6.785741 7.984697 7.082820 8.880407 7.163859 33 H 5.739852 7.647307 7.230533 11.274127 8.085512 34 H 2.440579 4.189899 3.175295 7.094585 3.780702 35 H 2.120352 4.267123 4.331994 9.797948 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820230 2.742025 2.723898 4.581610 2.158311 38 H 6.858796 5.066140 4.644136 2.672963 3.401452 39 H 6.184496 5.870676 4.631905 2.673275 3.401501 40 H 3.784571 4.022168 2.686854 4.590147 2.148079 41 H 4.899745 7.145543 6.290547 9.775039 6.920309 42 H 7.639173 10.054608 9.629461 13.928018 10.619025 43 H 6.510932 8.775455 8.659524 13.611419 9.864670 44 H 3.387548 5.160657 5.010407 9.858776 6.122884 45 H 2.569599 3.956167 3.547215 8.105807 4.479160 46 H 2.769332 4.791453 4.198204 8.597432 5.102208 47 H 2.685128 4.464726 4.392203 9.448020 5.588168 48 H 3.436934 5.698743 5.407213 10.257806 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031842 9.070841 9.025835 7.925212 6.718567 27 C 8.702375 9.609291 9.365988 8.151922 7.069581 28 C 10.082478 10.990705 10.724899 9.489882 8.430597 29 C 10.839080 11.846260 11.706692 10.527056 9.387243 30 C 10.316616 11.422701 11.445182 10.360488 9.132994 31 C 8.963099 10.091958 10.173918 9.140481 7.882343 32 H 7.932118 8.370634 8.093661 7.335606 6.839869 33 H 9.088265 10.046406 10.106990 9.216719 8.168223 34 H 5.105118 5.995809 5.839290 4.726772 3.539082 35 H 6.797044 8.065451 8.393843 7.543030 6.170827 36 H 2.929230 4.246293 5.260326 5.271281 4.275231 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263782 9.056453 8.681540 7.414563 6.433119 42 H 11.915794 12.912235 12.744284 11.544219 10.425859 43 H 11.040898 12.199064 12.305118 11.267100 10.007117 44 H 7.076804 8.229003 8.539925 7.771905 6.543416 45 H 5.409929 6.503090 6.797922 6.086183 4.904864 46 H 6.455315 7.445030 7.325375 6.172356 4.940690 47 H 6.782597 7.941493 8.097308 7.135756 5.821698 48 H 7.837354 8.942441 8.944982 7.838064 6.554917 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626283 5.613432 6.430338 7.190195 7.201183 33 H 3.165576 3.688793 4.093452 4.082959 3.606026 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094210 36 H 7.309002 8.318920 9.601055 10.029757 9.215696 37 H 8.331564 9.142573 10.508441 11.151128 10.504507 38 H 10.046140 10.630342 12.013505 12.839028 12.368983 39 H 8.149163 8.191919 9.477346 10.607092 10.581905 40 H 5.904958 6.139328 7.478290 8.484627 8.322820 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920368 4.975488 4.040187 45 H 3.461002 4.488552 5.708032 6.129185 5.423440 46 H 3.319638 3.649064 4.727843 5.433576 5.217386 47 H 4.007877 4.724285 5.633889 5.957078 5.405070 48 H 2.671971 3.194765 3.927383 4.236567 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466795 0.000000 33 H 3.108928 4.161388 0.000000 34 H 4.434595 5.023626 4.981202 0.000000 35 H 2.827908 7.126647 4.780179 3.483851 0.000000 36 H 7.860924 8.795623 8.574470 5.230548 5.211479 37 H 9.129082 8.393282 9.261723 5.632915 6.806449 38 H 11.022815 9.123361 10.880955 7.018022 8.931543 39 H 9.437706 7.382075 9.493370 5.012798 8.081810 40 H 7.130737 6.479231 7.590596 2.756761 5.632941 41 H 3.363415 5.279248 4.251980 3.182752 4.521279 42 H 3.383811 7.968554 4.847306 6.933355 6.052420 43 H 2.132497 7.986968 4.103279 6.554116 4.562710 44 H 2.800022 5.158786 2.677931 3.644735 2.561282 45 H 4.098952 4.602371 3.784031 2.559288 3.028779 46 H 4.242225 7.415054 6.259030 2.653808 3.060115 47 H 4.428845 8.596130 6.840327 3.881979 2.514163 48 H 3.069509 7.887964 5.750359 3.754795 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708586 2.455974 0.000000 39 H 6.282694 4.951701 4.298197 0.000000 40 H 4.744377 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815252 10.099865 7.351930 5.456900 42 H 11.091024 12.233383 13.910192 11.583247 9.502987 43 H 9.723192 11.144974 13.113475 11.541349 9.239323 44 H 6.056322 7.087389 9.032855 8.286764 6.107729 45 H 4.864640 5.513185 7.318939 6.656032 4.598648 46 H 5.799003 6.885491 8.468995 6.399635 4.061943 47 H 5.351686 6.962995 8.869601 7.555463 5.164485 48 H 6.691901 8.110870 9.929660 8.105724 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974596 4.513884 0.000000 45 H 4.571383 7.186945 6.069502 1.770132 0.000000 46 H 3.490847 6.387295 6.050749 4.763293 4.411552 47 H 4.893553 6.870189 5.983267 4.909124 4.829107 48 H 3.557953 5.131630 4.544968 4.417820 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511835241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000000 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1365 732. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000309 0.000000695 0.000000163 2 9 0.000000271 0.000001096 0.000000689 3 9 -0.000000560 0.000000479 0.000000057 4 8 -0.000000319 0.000000147 -0.000000012 5 7 0.000000684 -0.000000386 0.000000479 6 7 0.000000589 -0.000000481 0.000000066 7 7 0.000001093 -0.000000620 0.000000402 8 7 0.000000049 -0.000000218 0.000000040 9 7 -0.000000489 -0.000002137 -0.000001118 10 6 0.000000878 -0.000000713 0.000000459 11 6 0.000001174 0.000000099 0.000000459 12 6 0.000000391 0.000000222 0.000000448 13 6 0.000000344 0.000000423 0.000000030 14 6 -0.000000290 0.000000413 0.000000197 15 6 -0.000000397 0.000000842 -0.000000076 16 6 -0.000000864 0.000000781 -0.000000112 17 6 -0.000000090 0.000000256 0.000000134 18 6 -0.000000170 -0.000000031 -0.000000237 19 6 -0.000000310 -0.000001761 -0.000000912 20 6 -0.000000193 -0.000000550 -0.000000262 21 6 -0.000000066 -0.000000663 -0.000000380 22 6 -0.000000084 -0.000001112 -0.000000518 23 6 -0.000000474 -0.000001308 -0.000000766 24 6 -0.000000468 -0.000001213 -0.000000753 25 6 -0.000000519 -0.000000758 -0.000000555 26 6 -0.000000056 0.000000517 0.000000253 27 6 -0.000000345 0.000000445 0.000000130 28 6 0.000000174 0.000000459 -0.000000102 29 6 -0.000000146 0.000000983 0.000000448 30 6 0.000000089 0.000001151 0.000000527 31 6 0.000000337 0.000000841 0.000000531 32 1 0.000000962 -0.000001118 0.000000172 33 1 0.000000867 0.000000147 0.000000608 34 1 -0.000000113 -0.000000155 -0.000000198 35 1 -0.000000034 0.000000872 0.000000325 36 1 -0.000000013 0.000000234 0.000000053 37 1 0.000000051 -0.000000455 -0.000000190 38 1 -0.000000016 -0.000001222 -0.000000548 39 1 -0.000000670 -0.000001373 -0.000000918 40 1 -0.000000586 -0.000000604 -0.000000616 41 1 -0.000000256 0.000000072 -0.000000136 42 1 -0.000000039 0.000001109 0.000000369 43 1 0.000000296 0.000001423 0.000000708 44 1 0.000000664 0.000000479 0.000000659 45 1 0.000000629 0.000000014 0.000000319 46 1 -0.000000847 0.000000566 -0.000000300 47 1 -0.000000802 0.000001044 -0.000000063 48 1 -0.000000637 0.000001066 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000080 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -2.05D-11 DEPred=-1.28D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.31196329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 0.00000 -0.00001 -0.00001 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.975849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926433 6.673676 2 9 0 -1.989193 10.819253 2.821687 3 9 0 2.367812 9.375965 -0.054684 4 8 0 1.084457 8.418385 4.470085 5 7 0 1.125827 11.197555 5.089228 6 7 0 2.143339 10.918540 5.935439 7 7 0 2.702028 12.623200 4.566720 8 7 0 -0.492368 7.381515 6.489987 9 7 0 3.769350 4.254691 11.990047 10 6 0 3.060303 11.796708 5.583457 11 6 0 1.480110 12.213159 4.284122 12 6 0 -0.101819 10.427958 5.115950 13 6 0 -0.055077 9.191358 4.179760 14 6 0 -1.351210 8.339295 4.373914 15 6 0 -1.369010 7.117974 3.443994 16 6 0 -1.478382 7.879590 5.803376 17 6 0 -2.193865 7.228652 8.034175 18 6 0 -0.874552 7.012712 7.765493 19 6 0 2.985412 4.722485 11.278574 20 6 0 0.121005 6.429783 8.682256 21 6 0 -0.114471 6.371322 10.060173 22 6 0 0.818220 5.810011 10.914139 23 6 0 2.013892 5.301819 10.397218 24 6 0 2.264409 5.361834 9.023736 25 6 0 1.322464 5.922322 8.177956 26 6 0 0.069882 9.649344 2.730046 27 6 0 1.179052 9.294863 1.966310 28 6 0 1.283540 9.734264 0.658468 29 6 0 0.320776 10.524758 0.057936 30 6 0 -0.791025 10.885642 0.808393 31 6 0 -0.892838 10.445728 2.114719 32 1 0 4.018886 11.848102 6.080618 33 1 0 0.824983 12.618470 3.526666 34 1 0 0.912617 7.973324 5.323016 35 1 0 -2.207696 8.974833 4.140717 36 1 0 -2.744130 7.002856 8.934785 37 1 0 -1.027558 6.782089 10.475294 38 1 0 0.628883 5.770799 11.980388 39 1 0 3.191675 4.967639 8.624567 40 1 0 1.511218 5.963486 7.112506 41 1 0 1.954040 8.677396 2.399044 42 1 0 0.441159 10.847255 -0.969013 43 1 0 -1.579472 11.502609 0.394521 44 1 0 -0.929764 11.081042 4.841460 45 1 0 -0.239960 10.104694 6.146943 46 1 0 -0.486912 6.499187 3.616900 47 1 0 -2.260019 6.514177 3.627455 48 1 0 -1.377295 7.427934 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917735 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647800 4.234230 4.799738 0.000000 5 N 5.482041 3.871460 5.596476 2.847602 0.000000 6 N 5.977177 5.175242 6.189628 3.085332 1.352499 7 N 7.665672 5.320426 5.658057 4.506257 2.188582 8 N 2.551362 5.245469 7.415603 2.764323 4.375253 9 N 9.342020 12.661482 13.163104 9.005267 10.139669 10 C 7.254633 5.837825 6.174801 4.068985 2.084573 11 C 6.630343 4.014693 5.259555 3.819873 1.343564 12 C 4.117891 2.996487 5.825909 2.421318 1.449174 13 C 4.045195 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875226 2.438848 3.849291 15 C 3.697777 3.804123 5.594918 2.960309 5.057073 16 C 1.734565 4.218176 7.165836 2.938725 4.277943 17 C 1.718387 6.332798 9.531499 4.986542 5.953591 18 C 2.540037 6.338248 8.789371 4.083301 5.355073 19 C 8.187406 11.551459 12.266989 7.976768 9.148365 20 C 3.984808 7.620147 9.490113 4.756592 6.054021 21 C 4.699680 8.700250 10.839739 6.072642 7.038548 22 C 6.072287 9.922794 11.637539 6.957035 7.940393 23 C 6.758192 10.190948 11.223465 6.760750 7.982676 24 C 6.291554 9.292037 9.926814 5.609860 7.129681 25 C 4.977350 7.977256 8.988701 4.476079 6.116125 26 C 5.273587 2.369995 3.620764 2.360584 3.012925 27 C 6.427569 3.618454 2.346091 2.654439 3.657279 28 C 7.590283 4.070320 1.346331 4.037275 4.668804 29 C 7.835928 3.614001 2.350057 4.948441 5.139520 30 C 6.923992 2.343794 3.605867 4.797163 4.700762 31 C 5.610631 1.356952 4.059869 3.683418 3.672595 32 H 8.042932 6.912032 6.817583 4.792458 3.126637 33 H 6.810446 3.413761 5.071511 4.312549 2.133332 34 H 4.118740 4.772469 5.744967 0.977292 3.239719 35 H 2.847546 2.278040 6.220736 3.355054 4.117346 36 H 2.453639 7.246018 10.610096 6.049409 6.881887 37 H 4.423388 8.706384 11.363853 6.572717 7.289932 38 H 6.768911 10.780678 12.683219 7.976335 8.785483 39 H 7.115218 9.734279 9.769416 5.797218 7.455079 40 H 4.919303 7.364949 7.984195 3.631947 5.624736 41 H 6.569798 4.507247 2.584567 2.261077 3.778125 42 H 8.867531 4.502978 2.590885 5.991413 6.106862 43 H 7.360226 2.554601 4.506157 5.763608 5.426967 44 H 4.183799 2.295737 6.144389 3.359278 2.073745 45 H 3.538301 3.824622 6.766956 2.722053 2.044133 46 H 4.193666 4.642432 5.468622 2.623060 5.181056 47 H 3.433590 4.388198 6.569992 3.939740 5.961104 48 H 4.592884 3.472058 4.882116 3.366867 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432603 0.000000 9 N 9.149267 11.237300 7.628234 0.000000 10 C 1.317533 1.358382 5.739094 9.921148 0.000000 11 C 2.200626 1.319500 5.665800 11.311902 2.087753 12 C 2.439870 3.603096 3.364717 10.017405 3.477219 13 C 3.301304 4.419153 2.967137 9.999876 4.296954 14 C 4.615490 5.900658 2.476432 10.045378 5.733947 15 C 5.743535 6.938399 3.180570 10.374785 6.788716 16 C 4.729643 6.442591 1.300667 8.885578 5.999320 17 C 6.068880 8.068095 2.302819 7.749407 7.381018 18 C 5.264243 7.382523 1.381664 6.857067 6.567418 19 C 8.224918 10.370660 6.488140 1.157405 9.082104 20 C 5.637710 7.871323 2.467401 5.383580 6.859003 21 C 6.541279 8.786164 3.729548 4.825828 7.717189 22 C 7.255375 9.500421 4.874463 3.505106 8.323681 23 C 7.174384 9.384607 5.086544 2.591374 8.151740 24 C 6.358398 8.531350 4.254271 3.505655 7.340067 25 C 5.537591 7.736019 2.876126 4.827037 6.652813 26 C 4.023013 4.375545 4.426774 11.337371 4.657869 27 C 4.395471 4.489924 5.188274 11.514699 4.783522 28 C 5.476148 5.062855 6.534209 12.830030 5.627262 29 C 6.166185 5.513887 7.205030 13.913364 6.297161 30 C 5.907468 5.417154 6.681961 13.776644 6.201936 31 C 4.903043 4.865877 5.356561 12.553369 5.429974 32 H 2.098294 2.150995 6.361556 9.625150 1.081061 33 H 3.229553 2.145934 6.159738 12.257688 3.146797 34 H 3.250237 5.039377 1.919907 8.150979 4.393023 35 H 5.092203 6.131676 3.316637 10.936947 6.147869 36 H 6.943775 8.962639 3.345273 7.701459 8.240380 37 H 6.911953 9.107120 4.065515 5.629614 8.110924 38 H 8.082959 10.306105 5.830619 3.487292 9.118340 39 H 6.613898 8.678335 4.894426 3.488332 7.476751 40 H 5.132020 7.228475 2.532330 5.639996 6.226085 41 H 4.191021 4.563735 4.939639 10.716483 4.592865 42 H 7.111537 6.237776 8.277651 14.915630 7.120129 43 H 6.700913 6.082287 7.437736 14.683271 6.966998 44 H 3.266062 3.955206 4.073752 10.944544 4.121089 45 H 2.527290 4.182735 2.756282 9.189069 3.751289 46 H 5.641324 6.969579 3.005522 9.657284 6.671867 47 H 6.641895 7.926178 3.474327 10.554218 7.748349 48 H 6.090522 6.952417 4.187084 11.338856 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391014 1.551714 0.000000 14 C 4.799089 2.544428 1.563224 0.000000 15 C 5.897814 3.918827 2.562555 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239219 4.809184 4.825261 3.916772 4.665018 18 C 6.686480 4.391025 4.274987 3.672851 4.350968 19 C 10.358498 8.947701 8.922363 8.919750 9.277931 20 C 7.391764 5.362238 5.284863 4.937152 5.489366 21 C 8.368543 6.395452 6.521916 6.142962 6.775336 22 C 9.240970 7.469331 7.586041 7.340180 7.892896 23 C 9.242374 7.658024 7.620100 7.538592 7.942907 24 C 8.367778 6.821689 6.596164 6.599911 6.886166 25 C 7.400096 5.630739 5.345071 5.240327 5.575304 26 C 3.313162 2.515603 1.525463 2.537328 2.997994 27 C 3.738896 3.583959 2.536365 3.621034 3.662651 28 C 4.396468 4.719065 3.806066 4.763653 4.651897 29 C 4.696318 5.076559 4.348408 5.118540 5.091851 30 C 4.359020 4.386288 3.844259 4.417084 4.634197 31 C 3.668924 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221947 6.637959 7.639066 33 H 1.080374 2.860616 3.598074 4.874934 5.922490 34 H 4.401994 2.664055 1.930563 2.481863 3.077039 35 H 4.909911 2.738133 2.163833 1.091722 2.153309 36 H 8.162115 5.770324 5.884795 4.952559 5.661536 37 H 8.609037 6.547665 6.810583 6.305274 7.047594 38 H 10.072790 8.327279 8.545047 8.269002 8.869976 39 H 8.617800 7.278227 6.938120 7.076293 7.229255 40 H 6.859966 5.149722 4.633944 4.619291 4.804845 41 H 4.034817 3.830483 2.733433 3.865114 3.816593 42 H 5.526350 6.123513 5.431216 6.168413 6.054658 43 H 4.999492 5.062630 4.689743 5.088637 5.344961 44 H 2.720259 1.089659 2.184910 2.813076 4.225134 45 H 3.297630 1.089279 2.176735 2.737726 4.183441 46 H 6.079789 4.222640 2.784075 2.169350 1.091280 47 H 6.848224 4.710746 3.511995 2.171218 1.091845 48 H 5.884008 4.244480 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761901 10.288420 6.767348 27 C 4.877296 7.243257 6.561708 10.530329 7.377810 28 C 6.126835 8.530621 7.910373 11.865957 8.755128 29 C 6.576014 8.989334 8.553929 12.910049 9.549221 30 C 5.870150 8.219091 7.962901 12.722840 9.093085 31 C 4.531459 6.861648 6.611897 11.479224 7.764550 32 H 6.785713 7.984608 7.082763 8.880385 7.163810 33 H 5.739850 7.647301 7.230531 11.274134 8.085514 34 H 2.440575 4.189886 3.175286 7.094582 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022158 2.686850 4.590148 2.148078 41 H 4.899744 7.145535 6.290538 9.775024 6.920299 42 H 7.639171 10.054603 9.629455 13.928009 10.619019 43 H 6.510929 8.775449 8.659521 13.611424 9.864671 44 H 3.387559 5.160648 5.010421 9.858818 6.122911 45 H 2.569594 3.956135 3.547219 8.105853 4.479183 46 H 2.769332 4.791464 4.198189 8.597380 5.102177 47 H 2.685133 4.464754 4.392199 9.447980 5.588149 48 H 3.436934 5.698756 5.407204 10.257765 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070825 9.025834 7.925227 6.718585 27 C 8.702351 9.609268 9.365979 8.151931 7.069592 28 C 10.082454 10.990681 10.724888 9.489887 8.430606 29 C 10.839060 11.846241 11.706685 10.527064 9.387253 30 C 10.316600 11.422688 11.445182 10.360502 9.133008 31 C 8.963084 10.091947 10.173921 9.140498 7.882361 32 H 7.932000 8.370527 8.093630 7.335653 6.839911 33 H 9.088242 10.046388 10.106996 9.216750 8.168254 34 H 5.105093 5.995789 5.839287 4.726791 3.539105 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263753 9.056424 8.681525 7.414568 6.433128 42 H 11.915773 12.912215 12.744275 11.544225 10.425867 43 H 11.040886 12.199056 12.305121 11.267116 10.007132 44 H 7.076802 8.229012 8.539963 7.771970 6.543480 45 H 5.409916 6.503092 6.797963 6.086257 4.904938 46 H 6.455295 7.445000 7.325328 6.172294 4.940632 47 H 6.782598 7.941483 8.097272 7.135698 5.821643 48 H 7.837342 8.942420 8.944945 7.838017 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626323 5.613486 6.430408 7.190268 7.201246 33 H 3.165516 3.688690 4.093346 4.082883 3.605993 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037390 4.989140 5.046240 4.094206 36 H 7.308991 8.318912 9.601049 10.029750 9.215687 37 H 8.331530 9.142536 10.508405 11.151095 10.504478 38 H 10.046115 10.630309 12.013472 12.839000 12.368962 39 H 8.149193 8.191941 9.477364 10.607111 10.581930 40 H 5.904994 6.139359 7.478316 8.484651 8.322847 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987985 4.920361 4.975480 4.040181 45 H 3.461001 4.488553 5.708032 6.129182 5.423436 46 H 3.319641 3.649066 4.727847 5.433582 5.217392 47 H 4.007874 4.724281 5.633885 5.957075 5.405068 48 H 2.671966 3.194756 3.927377 4.236564 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466842 0.000000 33 H 3.108908 4.161389 0.000000 34 H 4.434594 5.023621 4.981158 0.000000 35 H 2.827906 7.126655 4.780198 3.483849 0.000000 36 H 7.860913 8.795514 8.574464 5.230534 5.211482 37 H 9.129053 8.393107 9.261678 5.632875 6.806447 38 H 11.022796 9.123213 10.880922 7.017993 8.931543 39 H 9.437735 7.382190 9.493421 5.012832 8.081815 40 H 7.130768 6.479344 7.590650 2.756818 5.632944 41 H 3.363415 5.279295 4.251866 3.182749 4.521276 42 H 3.383811 7.968634 4.847231 6.933353 6.052416 43 H 2.132497 7.987032 4.103277 6.554115 4.562707 44 H 2.800019 5.158782 2.677967 3.644747 2.561302 45 H 4.098949 4.602352 3.784048 2.559303 3.028780 46 H 4.242230 7.415054 6.258980 2.653789 3.060115 47 H 4.428843 8.596128 6.840306 3.881966 2.514161 48 H 3.069509 7.887977 5.750317 3.754776 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950951 2.470218 0.000000 41 H 8.221484 8.815210 10.099826 7.351950 5.456933 42 H 11.091019 12.233350 13.910163 11.583264 9.503009 43 H 9.723185 11.144949 13.113459 11.541375 9.239349 44 H 6.056305 7.087358 9.032849 8.286848 6.107816 45 H 4.864600 5.513133 7.318922 6.656131 4.598755 46 H 5.799019 6.885484 8.468972 6.399560 4.061866 47 H 5.351721 6.963018 8.869603 7.555387 5.164404 48 H 6.691920 8.110869 9.929645 8.105666 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490847 6.387301 6.050756 4.763304 4.411551 47 H 4.893548 6.870186 5.983266 4.909139 4.829106 48 H 3.557942 5.131628 4.544972 4.417829 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520970427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000013 0.000022 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3132 1531. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 0.000000667 0.000000326 2 9 0.000000419 0.000001114 0.000000623 3 9 -0.000000196 0.000000352 -0.000000189 4 8 0.000000024 -0.000000214 -0.000000140 5 7 0.000000791 0.000000020 0.000000239 6 7 0.000000809 -0.000000564 0.000000486 7 7 0.000000856 -0.000000299 0.000000598 8 7 -0.000000379 0.000000275 -0.000000342 9 7 -0.000000498 -0.000002048 -0.000001192 10 6 0.000000982 -0.000001013 0.000000045 11 6 0.000000717 -0.000000318 0.000000533 12 6 0.000000584 0.000000083 0.000000307 13 6 -0.000000255 0.000000295 0.000000238 14 6 -0.000000021 0.000000888 0.000000189 15 6 -0.000000810 0.000000833 -0.000000031 16 6 0.000000343 0.000000230 0.000000180 17 6 -0.000000127 0.000000322 -0.000000039 18 6 -0.000000204 -0.000000177 0.000000103 19 6 -0.000000462 -0.000001834 -0.000000907 20 6 -0.000000242 -0.000000462 -0.000000433 21 6 -0.000000118 -0.000000714 -0.000000271 22 6 -0.000000236 -0.000001052 -0.000000584 23 6 -0.000000235 -0.000001363 -0.000000770 24 6 -0.000000537 -0.000001131 -0.000000761 25 6 -0.000000325 -0.000000759 -0.000000586 26 6 0.000000048 0.000000601 0.000000205 27 6 -0.000000009 0.000000324 -0.000000016 28 6 -0.000000477 0.000000669 0.000000318 29 6 0.000000053 0.000000954 0.000000232 30 6 0.000000183 0.000001113 0.000000584 31 6 0.000000058 0.000001011 0.000000446 32 1 0.000001029 -0.000001134 0.000000203 33 1 0.000000991 0.000000243 0.000000712 34 1 -0.000000211 -0.000000114 -0.000000157 35 1 -0.000000003 0.000000998 0.000000381 36 1 -0.000000061 0.000000261 0.000000069 37 1 0.000000082 -0.000000554 -0.000000125 38 1 -0.000000082 -0.000001240 -0.000000481 39 1 -0.000000619 -0.000001342 -0.000000964 40 1 -0.000000488 -0.000000640 -0.000000562 41 1 -0.000000326 0.000000115 -0.000000169 42 1 -0.000000073 0.000001100 0.000000422 43 1 0.000000256 0.000001430 0.000000755 44 1 0.000000619 0.000000464 0.000000509 45 1 0.000000415 0.000000069 0.000000390 46 1 -0.000000687 0.000000538 -0.000000241 47 1 -0.000000719 0.000001043 -0.000000081 48 1 -0.000000638 0.000000963 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000064 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 3.14D-11 DEPred=-5.98D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.58075461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60362 0.39638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78464 0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 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0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.217294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926417 6.673670 2 9 0 -1.989184 10.819262 2.821695 3 9 0 2.367806 9.375955 -0.054689 4 8 0 1.084456 8.418372 4.470079 5 7 0 1.125837 11.197549 5.089224 6 7 0 2.143364 10.918523 5.935413 7 7 0 2.702024 12.623210 4.566716 8 7 0 -0.492368 7.381519 6.489990 9 7 0 3.769351 4.254707 11.990058 10 6 0 3.060320 11.796699 5.583429 11 6 0 1.480102 12.213169 4.284131 12 6 0 -0.101808 10.427952 5.115952 13 6 0 -0.055074 9.191353 4.179759 14 6 0 -1.351211 8.339298 4.373916 15 6 0 -1.369023 7.117980 3.443993 16 6 0 -1.478382 7.879589 5.803377 17 6 0 -2.193870 7.228638 8.034170 18 6 0 -0.874554 7.012708 7.765493 19 6 0 2.985411 4.722497 11.278583 20 6 0 0.121003 6.429783 8.682258 21 6 0 -0.114486 6.371300 10.060172 22 6 0 0.818205 5.809992 10.914140 23 6 0 2.013891 5.301827 10.397225 24 6 0 2.264421 5.361865 9.023747 25 6 0 1.322476 5.922348 8.177964 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179050 9.294856 1.966307 28 6 0 1.283538 9.734259 0.658465 29 6 0 0.320777 10.524760 0.057937 30 6 0 -0.791021 10.885648 0.808397 31 6 0 -0.892833 10.445733 2.114723 32 1 0 4.018911 11.848087 6.080575 33 1 0 0.824961 12.618493 3.526694 34 1 0 0.912618 7.973316 5.323014 35 1 0 -2.207694 8.974843 4.140724 36 1 0 -2.744138 7.002835 8.934777 37 1 0 -1.027584 6.782046 10.475290 38 1 0 0.628858 5.770763 11.980387 39 1 0 3.191697 4.967690 8.624582 40 1 0 1.511240 5.963528 7.112516 41 1 0 1.954037 8.677384 2.399038 42 1 0 0.441159 10.847257 -0.969012 43 1 0 -1.579465 11.502621 0.394529 44 1 0 -0.929754 11.081037 4.841467 45 1 0 -0.239946 10.104686 6.146945 46 1 0 -0.486928 6.499187 3.616893 47 1 0 -2.260035 6.514187 3.627457 48 1 0 -1.377311 7.427942 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482058 3.871453 5.596476 2.847610 0.000000 6 N 5.977205 5.175234 6.189605 3.085327 1.352499 7 N 7.665688 5.320410 5.658070 4.506277 2.188582 8 N 2.551362 5.245467 7.415605 2.764322 4.375251 9 N 9.342020 12.661477 13.163110 9.005268 10.139662 10 C 7.254657 5.837812 6.174784 4.068991 2.084573 11 C 6.630353 4.014679 5.259579 3.819896 1.343563 12 C 4.117905 2.996486 5.825910 2.421319 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697766 3.804123 5.594919 2.960309 5.057074 16 C 1.734565 4.218178 7.165836 2.938725 4.277947 17 C 1.718386 6.332802 9.531501 4.986545 5.953606 18 C 2.540037 6.338249 8.789374 4.083303 5.355079 19 C 8.187407 11.551455 12.266995 7.976769 9.148360 20 C 3.984808 7.620146 9.490116 4.756594 6.054022 21 C 4.699680 8.700254 10.839749 6.072653 7.038566 22 C 6.072287 9.922797 11.637550 6.957044 7.940406 23 C 6.758193 10.190945 11.223470 6.760751 7.982672 24 C 6.291555 9.292029 9.926813 5.609852 7.129660 25 C 4.977351 7.977248 8.988698 4.476069 6.116104 26 C 5.273591 2.369995 3.620765 2.360584 3.012923 27 C 6.427572 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037275 4.668802 29 C 7.835931 3.614001 2.350057 4.948441 5.139515 30 C 6.923996 2.343793 3.605867 4.797163 4.700756 31 C 5.610636 1.356952 4.059869 3.683418 3.672589 32 H 8.042961 6.912018 6.817555 4.792460 3.126637 33 H 6.810448 3.413747 5.071561 4.312579 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239722 35 H 2.847546 2.278040 6.220738 3.355054 4.117342 36 H 2.453638 7.246023 10.610098 6.049414 6.881905 37 H 4.423387 8.706395 11.363868 6.572734 7.289966 38 H 6.768909 10.780684 12.683233 7.976348 8.785507 39 H 7.115220 9.734266 9.769409 5.797203 7.455044 40 H 4.919306 7.364936 7.984184 3.631925 5.624698 41 H 6.569800 4.507247 2.584567 2.261077 3.778128 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360230 2.554600 4.506157 5.763608 5.426959 44 H 4.183809 2.295735 6.144392 3.359279 2.073743 45 H 3.538320 3.824623 6.766956 2.722054 2.044134 46 H 4.193655 4.642431 5.468621 2.623059 5.181059 47 H 3.433571 4.388199 6.569995 3.939740 5.961105 48 H 4.592873 3.472057 4.882120 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432608 0.000000 9 N 9.149263 11.237306 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921153 0.000000 11 C 2.200627 1.319500 5.665801 11.311901 2.087752 12 C 2.439872 3.603095 3.364709 10.017393 3.477220 13 C 3.301298 4.419159 2.967135 9.999874 4.296952 14 C 4.615488 5.900660 2.476433 10.045381 5.733948 15 C 5.743533 6.938407 3.180578 10.374799 6.788717 16 C 4.729651 6.442598 1.300667 8.885578 5.999328 17 C 6.068907 8.068112 2.302819 7.749407 7.381045 18 C 5.264258 7.382535 1.381664 6.857068 6.567435 19 C 8.224916 10.370667 6.488141 1.157405 9.082110 20 C 5.637720 7.871334 2.467401 5.383580 6.859017 21 C 6.541312 8.786193 3.729550 4.825828 7.717226 22 C 7.255402 9.500447 4.874465 3.505107 8.323714 23 C 7.174385 9.384615 5.086545 2.591374 8.151748 24 C 6.358373 8.531339 4.254270 3.505655 7.340050 25 C 5.537567 7.736007 2.876125 4.827037 6.652797 26 C 4.022998 4.375546 4.426774 11.337371 4.657858 27 C 4.395451 4.489934 5.188275 11.514701 4.783510 28 C 5.476126 5.062861 6.534210 12.830033 5.627245 29 C 6.166165 5.513884 7.205031 13.913366 6.297141 30 C 5.907452 5.417143 6.681961 13.776644 6.201916 31 C 4.903029 4.865868 5.356560 12.553366 5.429958 32 H 2.098294 2.150995 6.361563 9.625159 1.081061 33 H 3.229553 2.145934 6.159738 12.257687 3.146797 34 H 3.250232 5.039392 1.919907 8.150979 4.393028 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943809 8.962659 3.345274 7.701460 8.240413 37 H 6.912007 9.107163 4.065518 5.629614 8.110981 38 H 8.082999 10.306142 5.830621 3.487293 9.118387 39 H 6.613852 8.678309 4.894425 3.488332 7.476713 40 H 5.131971 7.228446 2.532328 5.639996 6.226045 41 H 4.191002 4.563754 4.939641 10.716488 4.592857 42 H 7.111516 6.237772 8.277652 14.915632 7.120107 43 H 6.700897 6.082270 7.437735 14.683269 6.966977 44 H 3.266066 3.955199 4.073740 10.944529 4.121088 45 H 2.527299 4.182735 2.756272 9.189053 3.751295 46 H 5.641320 6.969593 3.005532 9.657302 6.671871 47 H 6.641894 7.926184 3.474335 10.554233 7.748350 48 H 6.090517 6.952425 4.187091 11.338871 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506938 2.481673 17 C 7.239228 4.809193 4.825265 3.916772 4.665013 18 C 6.686485 4.391024 4.274989 3.672852 4.350971 19 C 10.358498 8.947690 8.922361 8.919752 9.277944 20 C 7.391768 5.362233 5.284862 4.937153 5.489373 21 C 8.368561 6.395460 6.521924 6.142965 6.775339 22 C 9.240985 7.469335 7.586046 7.340183 7.892902 23 C 9.242375 7.658014 7.620099 7.538594 7.942919 24 C 8.367765 6.821667 6.596154 6.599912 6.886182 25 C 7.400082 5.630716 5.345061 5.240327 5.575319 26 C 3.313172 2.515603 1.525463 2.537328 2.997994 27 C 3.738916 3.583959 2.536365 3.621035 3.662653 28 C 4.396486 4.719066 3.806066 4.763653 4.651899 29 C 4.696326 5.076560 4.348408 5.118541 5.091851 30 C 4.359018 4.386288 3.844260 4.417084 4.634196 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639065 33 H 1.080374 2.860614 3.598089 4.874938 5.922504 34 H 4.402008 2.664051 1.930562 2.481865 3.077045 35 H 4.909905 2.738129 2.163833 1.091722 2.153310 36 H 8.162126 5.770335 5.884800 4.952559 5.661529 37 H 8.609067 6.547686 6.810598 6.305278 7.047593 38 H 10.072814 8.327289 8.545057 8.269006 8.869980 39 H 8.617775 7.278195 6.938105 7.076293 7.229275 40 H 6.859938 5.149686 4.633925 4.619290 4.804866 41 H 4.034844 3.830484 2.733434 3.865114 3.816595 42 H 5.526358 6.123514 5.431217 6.168414 6.054658 43 H 4.999484 5.062630 4.689744 5.088637 5.344960 44 H 2.720249 1.089659 2.184909 2.813070 4.225128 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079803 4.222639 2.784074 2.169349 1.091280 47 H 6.848230 4.710745 3.511995 2.171219 1.091845 48 H 5.884018 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288420 6.767349 27 C 4.877297 7.243260 6.561711 10.530332 7.377812 28 C 6.126835 8.530623 7.910375 11.865961 8.755130 29 C 6.576015 8.989336 8.553931 12.910051 9.549223 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861651 6.611898 11.479222 7.764550 32 H 6.785724 7.984641 7.082785 8.880396 7.163830 33 H 5.739851 7.647302 7.230532 11.274133 8.085514 34 H 2.440576 4.189891 3.175289 7.094583 3.780698 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742030 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290541 9.775029 6.920302 42 H 7.639172 10.054605 9.629457 13.928011 10.619021 43 H 6.510930 8.775451 8.659522 13.611422 9.864671 44 H 3.387555 5.160651 5.010416 9.858804 6.122902 45 H 2.569595 3.956146 3.547218 8.105837 4.479175 46 H 2.769332 4.791460 4.198195 8.597398 5.102188 47 H 2.685131 4.464744 4.392200 9.447993 5.588155 48 H 3.436934 5.698751 5.407207 10.257779 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070832 9.025834 7.925221 6.718577 27 C 8.702360 9.609277 9.365982 8.151926 7.069587 28 C 10.082463 10.990690 10.724892 9.489884 8.430601 29 C 10.839068 11.846249 11.706688 10.527059 9.387248 30 C 10.316607 11.422693 11.445182 10.360496 9.133002 31 C 8.963091 10.091951 10.173920 9.140491 7.882353 32 H 7.932047 8.370571 8.093645 7.335637 6.839896 33 H 9.088252 10.046397 10.106995 9.216739 8.168243 34 H 5.105103 5.995797 5.839287 4.726783 3.539095 35 H 6.797046 8.065452 8.393845 7.543032 6.170829 36 H 2.929235 4.246297 5.260326 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056435 8.681530 7.414565 6.433123 42 H 11.915782 12.912223 12.744278 11.544221 10.425863 43 H 11.040891 12.199060 12.305120 11.267109 10.007125 44 H 7.076805 8.229011 8.539950 7.771946 6.543456 45 H 5.409923 6.503094 6.797949 6.086230 4.904911 46 H 6.455301 7.445010 7.325344 6.172316 4.940653 47 H 6.782596 7.941485 8.097284 7.135719 5.821663 48 H 7.837346 8.942427 8.944958 7.838033 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613466 6.430382 7.190241 7.201222 33 H 3.165541 3.688733 4.093390 4.082915 3.606007 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989141 5.046241 4.094208 36 H 7.308995 8.318915 9.601051 10.029753 9.215690 37 H 8.331544 9.142551 10.508420 11.151108 10.504490 38 H 10.046125 10.630322 12.013484 12.839011 12.368971 39 H 8.149180 8.191931 9.477355 10.607102 10.581919 40 H 5.904979 6.139346 7.478304 8.484640 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920363 4.975483 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319640 3.649066 4.727846 5.433580 5.217390 47 H 4.007876 4.724283 5.633887 5.957076 5.405069 48 H 2.671969 3.194760 3.927380 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466824 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023625 4.981176 0.000000 35 H 2.827907 7.126652 4.780190 3.483850 0.000000 36 H 7.860917 8.795554 8.574465 5.230539 5.211481 37 H 9.129066 8.393176 9.261697 5.632891 6.806449 38 H 11.022804 9.123273 10.880937 7.018004 8.931544 39 H 9.437722 7.382148 9.493402 5.012818 8.081812 40 H 7.130755 6.479301 7.590630 2.756795 5.632942 41 H 3.363415 5.279278 4.251913 3.182750 4.521278 42 H 3.383811 7.968604 4.847263 6.933354 6.052418 43 H 2.132497 7.987007 4.103279 6.554115 4.562708 44 H 2.800019 5.158783 2.677952 3.644742 2.561293 45 H 4.098950 4.602360 3.784041 2.559298 3.028779 46 H 4.242228 7.415055 6.259001 2.653795 3.060115 47 H 4.428844 8.596129 6.840315 3.881970 2.514162 48 H 3.069509 7.887974 5.750335 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744369 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815226 10.099841 7.351940 5.456918 42 H 11.091021 12.233364 13.910175 11.583256 9.502999 43 H 9.723188 11.144960 13.113466 11.541364 9.239338 44 H 6.056311 7.087373 9.032854 8.286816 6.107783 45 H 4.864614 5.513155 7.318931 6.656094 4.598714 46 H 5.799013 6.885486 8.468979 6.399587 4.061894 47 H 5.351708 6.963008 8.869600 7.555414 5.164433 48 H 6.691913 8.110869 9.929650 8.105687 5.719903 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974590 4.513881 0.000000 45 H 4.571385 7.186944 6.069500 1.770132 0.000000 46 H 3.490848 6.387299 6.050753 4.763299 4.411551 47 H 4.893550 6.870188 5.983266 4.909133 4.829106 48 H 3.557947 5.131629 4.544970 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516949745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2944 2769. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000082 0.000000731 0.000000256 2 9 0.000000331 0.000001125 0.000000668 3 9 -0.000000362 0.000000407 -0.000000075 4 8 -0.000000128 -0.000000056 -0.000000110 5 7 0.000000625 -0.000000315 0.000000419 6 7 0.000000699 -0.000000486 0.000000252 7 7 0.000001208 -0.000000540 0.000000495 8 7 -0.000000251 0.000000020 -0.000000062 9 7 -0.000000475 -0.000002110 -0.000001133 10 6 0.000000941 -0.000000746 0.000000223 11 6 0.000000844 -0.000000079 0.000000560 12 6 0.000000479 0.000000183 0.000000386 13 6 0.000000055 0.000000399 0.000000175 14 6 -0.000000157 0.000000645 0.000000133 15 6 -0.000000621 0.000000812 -0.000000076 16 6 -0.000000087 0.000000413 0.000000130 17 6 -0.000000001 0.000000252 0.000000029 18 6 -0.000000164 -0.000000068 -0.000000149 19 6 -0.000000385 -0.000001788 -0.000000922 20 6 -0.000000235 -0.000000497 -0.000000399 21 6 -0.000000077 -0.000000697 -0.000000349 22 6 -0.000000178 -0.000001080 -0.000000514 23 6 -0.000000393 -0.000001319 -0.000000758 24 6 -0.000000511 -0.000001161 -0.000000823 25 6 -0.000000443 -0.000000746 -0.000000550 26 6 0.000000024 0.000000545 0.000000225 27 6 -0.000000173 0.000000390 0.000000047 28 6 -0.000000207 0.000000594 0.000000118 29 6 -0.000000024 0.000000955 0.000000355 30 6 0.000000157 0.000001135 0.000000526 31 6 0.000000194 0.000000911 0.000000465 32 1 0.000000967 -0.000001129 0.000000176 33 1 0.000000912 0.000000205 0.000000621 34 1 -0.000000166 -0.000000138 -0.000000156 35 1 -0.000000030 0.000000956 0.000000361 36 1 -0.000000053 0.000000253 0.000000072 37 1 0.000000065 -0.000000490 -0.000000147 38 1 -0.000000043 -0.000001217 -0.000000520 39 1 -0.000000641 -0.000001375 -0.000000943 40 1 -0.000000533 -0.000000640 -0.000000565 41 1 -0.000000290 0.000000096 -0.000000150 42 1 -0.000000059 0.000001105 0.000000402 43 1 0.000000268 0.000001424 0.000000735 44 1 0.000000653 0.000000452 0.000000592 45 1 0.000000516 0.000000051 0.000000318 46 1 -0.000000770 0.000000562 -0.000000266 47 1 -0.000000758 0.000001047 -0.000000070 48 1 -0.000000640 0.000001012 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000617 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 0.000000028 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.50D-11 DEPred=-2.22D-11 R= 6.77D-01 Trust test= 6.77D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.56802272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.356237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926432 6.673676 2 9 0 -1.989192 10.819253 2.821687 3 9 0 2.367813 9.375963 -0.054683 4 8 0 1.084457 8.418383 4.470084 5 7 0 1.125827 11.197555 5.089227 6 7 0 2.143342 10.918539 5.935435 7 7 0 2.702026 12.623203 4.566719 8 7 0 -0.492368 7.381516 6.489988 9 7 0 3.769350 4.254690 11.990048 10 6 0 3.060305 11.796708 5.583451 11 6 0 1.480107 12.213161 4.284124 12 6 0 -0.101818 10.427958 5.115949 13 6 0 -0.055077 9.191357 4.179760 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369013 7.117975 3.443995 16 6 0 -1.478381 7.879591 5.803377 17 6 0 -2.193865 7.228652 8.034175 18 6 0 -0.874552 7.012712 7.765493 19 6 0 2.985412 4.722484 11.278574 20 6 0 0.121005 6.429783 8.682257 21 6 0 -0.114474 6.371317 10.060173 22 6 0 0.818217 5.810006 10.914139 23 6 0 2.013892 5.301819 10.397219 24 6 0 2.264411 5.361839 9.023738 25 6 0 1.322466 5.922327 8.177957 26 6 0 0.069882 9.649343 2.730046 27 6 0 1.179052 9.294862 1.966310 28 6 0 1.283541 9.734263 0.658468 29 6 0 0.320778 10.524758 0.057936 30 6 0 -0.791024 10.885641 0.808393 31 6 0 -0.892837 10.445728 2.114719 32 1 0 4.018889 11.848101 6.080610 33 1 0 0.824978 12.618474 3.526670 34 1 0 0.912617 7.973323 5.323016 35 1 0 -2.207696 8.974835 4.140718 36 1 0 -2.744131 7.002855 8.934785 37 1 0 -1.027562 6.782081 10.475294 38 1 0 0.628879 5.770790 11.980387 39 1 0 3.191679 4.967647 8.624569 40 1 0 1.511222 5.963494 7.112507 41 1 0 1.954041 8.677394 2.399044 42 1 0 0.441161 10.847254 -0.969013 43 1 0 -1.579470 11.502609 0.394521 44 1 0 -0.929763 11.081041 4.841459 45 1 0 -0.239960 10.104694 6.146942 46 1 0 -0.486915 6.499187 3.616900 47 1 0 -2.260022 6.514178 3.627458 48 1 0 -1.377299 7.427935 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482043 3.871460 5.596476 2.847604 0.000000 6 N 5.977180 5.175242 6.189624 3.085332 1.352499 7 N 7.665673 5.320423 5.658058 4.506260 2.188582 8 N 2.551362 5.245469 7.415603 2.764322 4.375253 9 N 9.342020 12.661483 13.163103 9.005267 10.139670 10 C 7.254635 5.837823 6.174796 4.068985 2.084573 11 C 6.630344 4.014690 5.259559 3.819878 1.343564 12 C 4.117892 2.996487 5.825909 2.421318 1.449174 13 C 4.045196 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875227 2.438848 3.849290 15 C 3.697775 3.804123 5.594920 2.960310 5.057073 16 C 1.734565 4.218177 7.165836 2.938725 4.277943 17 C 1.718386 6.332799 9.531500 4.986542 5.953593 18 C 2.540037 6.338249 8.789371 4.083301 5.355074 19 C 8.187407 11.551460 12.266989 7.976769 9.148367 20 C 3.984808 7.620148 9.490113 4.756592 6.054021 21 C 4.699680 8.700252 10.839740 6.072644 7.038552 22 C 6.072287 9.922796 11.637541 6.957036 7.940397 23 C 6.758193 10.190949 11.223465 6.760750 7.982677 24 C 6.291554 9.292037 9.926813 5.609859 7.129679 25 C 4.977350 7.977255 8.988700 4.476077 6.116122 26 C 5.273588 2.369995 3.620764 2.360584 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346331 4.037275 4.668804 29 C 7.835929 3.614001 2.350056 4.948441 5.139519 30 C 6.923994 2.343793 3.605867 4.797163 4.700761 31 C 5.610632 1.356952 4.059869 3.683418 3.672595 32 H 8.042936 6.912030 6.817576 4.792458 3.126637 33 H 6.810445 3.413759 5.071519 4.312555 2.133332 34 H 4.118740 4.772469 5.744967 0.977292 3.239720 35 H 2.847546 2.278040 6.220738 3.355054 4.117345 36 H 2.453638 7.246019 10.610097 6.049409 6.881889 37 H 4.423388 8.706388 11.363855 6.572720 7.289939 38 H 6.768910 10.780681 12.683221 7.976337 8.785489 39 H 7.115219 9.734277 9.769413 5.797215 7.455074 40 H 4.919304 7.364947 7.984192 3.631943 5.624730 41 H 6.569799 4.507247 2.584567 2.261077 3.778125 42 H 8.867532 4.502978 2.590885 5.991413 6.106862 43 H 7.360228 2.554600 4.506157 5.763608 5.426966 44 H 4.183800 2.295736 6.144389 3.359278 2.073745 45 H 3.538302 3.824622 6.766956 2.722054 2.044133 46 H 4.193664 4.642431 5.468622 2.623060 5.181056 47 H 3.433586 4.388199 6.569995 3.939740 5.961104 48 H 4.592882 3.472057 4.882120 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432604 0.000000 9 N 9.149269 11.237304 7.628234 0.000000 10 C 1.317533 1.358382 5.739095 9.921152 0.000000 11 C 2.200627 1.319500 5.665800 11.311904 2.087752 12 C 2.439871 3.603095 3.364717 10.017405 3.477219 13 C 3.301303 4.419154 2.967137 9.999876 4.296953 14 C 4.615489 5.900658 2.476432 10.045378 5.733947 15 C 5.743535 6.938400 3.180571 10.374787 6.788716 16 C 4.729644 6.442592 1.300667 8.885578 5.999321 17 C 6.068883 8.068097 2.302819 7.749407 7.381022 18 C 5.264245 7.382525 1.381664 6.857067 6.567421 19 C 8.224921 10.370664 6.488141 1.157405 9.082108 20 C 5.637713 7.871326 2.467401 5.383580 6.859006 21 C 6.541286 8.786170 3.729548 4.825828 7.717197 22 C 7.255381 9.500428 4.874463 3.505107 8.323688 23 C 7.174386 9.384611 5.086544 2.591374 8.151743 24 C 6.358395 8.531350 4.254270 3.505655 7.340065 25 C 5.537588 7.736017 2.876126 4.827037 6.652811 26 C 4.023011 4.375544 4.426774 11.337371 4.657867 27 C 4.395467 4.489925 5.188275 11.514699 4.783519 28 C 5.476144 5.062855 6.534209 12.830030 5.627258 29 C 6.166182 5.513886 7.205030 13.913364 6.297157 30 C 5.907466 5.417152 6.681961 13.776645 6.201932 31 C 4.903041 4.865875 5.356561 12.553369 5.429971 32 H 2.098294 2.150995 6.361557 9.625155 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250237 5.039380 1.919906 8.150979 4.393024 35 H 5.092202 6.131674 3.316637 10.936947 6.147867 36 H 6.943779 8.962641 3.345273 7.701460 8.240384 37 H 6.911963 9.107129 4.065516 5.629614 8.110935 38 H 8.082968 10.306114 5.830620 3.487293 9.118350 39 H 6.613892 8.678332 4.894426 3.488332 7.476746 40 H 5.132012 7.228470 2.532329 5.639996 6.226079 41 H 4.191017 4.563737 4.939639 10.716483 4.592862 42 H 7.111534 6.237775 8.277651 14.915630 7.120124 43 H 6.700910 6.082284 7.437736 14.683271 6.966994 44 H 3.266063 3.955204 4.073751 10.944545 4.121089 45 H 2.527293 4.182735 2.756282 9.189070 3.751291 46 H 5.641323 6.969581 3.005523 9.657286 6.671867 47 H 6.641895 7.926179 3.474327 10.554218 7.748349 48 H 6.090522 6.952419 4.187085 11.338858 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391015 1.551714 0.000000 14 C 4.799089 2.544427 1.563223 0.000000 15 C 5.897815 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239219 4.809185 4.825261 3.916772 4.665017 18 C 6.686481 4.391025 4.274987 3.672851 4.350968 19 C 10.358500 8.947702 8.922363 8.919750 9.277932 20 C 7.391766 5.362238 5.284863 4.937152 5.489367 21 C 8.368547 6.395455 6.521918 6.142963 6.775336 22 C 9.240974 7.469334 7.586042 7.340181 7.892896 23 C 9.242376 7.658024 7.620101 7.538592 7.942908 24 C 8.367777 6.821687 6.596162 6.599911 6.886168 25 C 7.400094 5.630736 5.345069 5.240327 5.575306 26 C 3.313164 2.515603 1.525463 2.537328 2.997994 27 C 3.738899 3.583959 2.536365 3.621035 3.662653 28 C 4.396471 4.719065 3.806066 4.763653 4.651899 29 C 4.696319 5.076559 4.348408 5.118541 5.091852 30 C 4.359019 4.386288 3.844260 4.417084 4.634197 31 C 3.668924 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637959 7.639065 33 H 1.080374 2.860615 3.598076 4.874935 5.922493 34 H 4.401996 2.664055 1.930563 2.481863 3.077040 35 H 4.909909 2.738131 2.163833 1.091722 2.153309 36 H 8.162115 5.770325 5.884796 4.952559 5.661535 37 H 8.609044 6.547671 6.810586 6.305275 7.047593 38 H 10.072796 8.327283 8.545049 8.269003 8.869976 39 H 8.617797 7.278223 6.938118 7.076293 7.229258 40 H 6.859961 5.149717 4.633940 4.619290 4.804848 41 H 4.034821 3.830483 2.733433 3.865114 3.816595 42 H 5.526351 6.123513 5.431216 6.168414 6.054659 43 H 4.999490 5.062630 4.689744 5.088638 5.344961 44 H 2.720256 1.089659 2.184909 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737725 4.183441 46 H 6.079791 4.222640 2.784075 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171218 1.091845 48 H 5.884010 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288421 6.767348 27 C 4.877297 7.243258 6.561709 10.530329 7.377810 28 C 6.126835 8.530621 7.910374 11.865957 8.755128 29 C 6.576015 8.989335 8.553930 12.910050 9.549222 30 C 5.870151 8.219092 7.962902 12.722841 9.093086 31 C 4.531459 6.861649 6.611897 11.479224 7.764551 32 H 6.785714 7.984613 7.082766 8.880390 7.163814 33 H 5.739850 7.647300 7.230532 11.274136 8.085515 34 H 2.440575 4.189886 3.175286 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899744 7.145536 6.290539 9.775024 6.920299 42 H 7.639171 10.054604 9.629456 13.928009 10.619019 43 H 6.510930 8.775450 8.659522 13.611424 9.864672 44 H 3.387559 5.160649 5.010422 9.858818 6.122911 45 H 2.569594 3.956136 3.547219 8.105853 4.479184 46 H 2.769332 4.791463 4.198190 8.597383 5.102179 47 H 2.685132 4.464752 4.392198 9.447980 5.588149 48 H 3.436934 5.698755 5.407204 10.257767 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025834 7.925226 6.718583 27 C 8.702352 9.609269 9.365979 8.151929 7.069591 28 C 10.082455 10.990682 10.724888 9.489886 8.430604 29 C 10.839062 11.846243 11.706686 10.527062 9.387252 30 C 10.316602 11.422689 11.445183 10.360500 9.133007 31 C 8.963087 10.091948 10.173922 9.140497 7.882359 32 H 7.932009 8.370537 8.093635 7.335652 6.839909 33 H 9.088245 10.046391 10.106997 9.216750 8.168253 34 H 5.105095 5.995790 5.839287 4.726789 3.539103 35 H 6.797045 8.065452 8.393846 7.543034 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263754 9.056425 8.681525 7.414567 6.433126 42 H 11.915775 12.912217 12.744276 11.544223 10.425866 43 H 11.040888 12.199057 12.305122 11.267114 10.007131 44 H 7.076805 8.229015 8.539964 7.771967 6.543477 45 H 5.409919 6.503095 6.797964 6.086255 4.904936 46 H 6.455295 7.445001 7.325329 6.172297 4.940635 47 H 6.782596 7.941482 8.097272 7.135700 5.821645 48 H 7.837342 8.942421 8.944947 7.838019 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626320 5.613481 6.430402 7.190262 7.201241 33 H 3.165520 3.688698 4.093353 4.082889 3.605995 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037391 4.989141 5.046241 4.094207 36 H 7.308992 8.318912 9.601049 10.029751 9.215688 37 H 8.331533 9.142539 10.508408 11.151098 10.504482 38 H 10.046118 10.630311 12.013474 12.839002 12.368965 39 H 8.149190 8.191939 9.477361 10.607109 10.581927 40 H 5.904991 6.139356 7.478313 8.484649 8.322844 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920360 4.975480 4.040180 45 H 3.461001 4.488553 5.708032 6.129183 5.423436 46 H 3.319641 3.649067 4.727848 5.433581 5.217391 47 H 4.007875 4.724283 5.633887 5.957077 5.405069 48 H 2.671968 3.194759 3.927380 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466838 0.000000 33 H 3.108910 4.161388 0.000000 34 H 4.434594 5.023622 4.981161 0.000000 35 H 2.827906 7.126654 4.780195 3.483849 0.000000 36 H 7.860914 8.795519 8.574463 5.230534 5.211482 37 H 9.129057 8.393121 9.261682 5.632878 6.806448 38 H 11.022799 9.123226 10.880927 7.017995 8.931544 39 H 9.437732 7.382185 9.493419 5.012830 8.081814 40 H 7.130766 6.479337 7.590647 2.756813 5.632944 41 H 3.363415 5.279290 4.251874 3.182749 4.521277 42 H 3.383811 7.968627 4.847237 6.933353 6.052417 43 H 2.132497 7.987027 4.103277 6.554115 4.562708 44 H 2.800018 5.158782 2.677963 3.644746 2.561299 45 H 4.098949 4.602354 3.784047 2.559303 3.028778 46 H 4.242229 7.415053 6.258983 2.653790 3.060115 47 H 4.428844 8.596128 6.840308 3.881966 2.514161 48 H 3.069509 7.887977 5.750321 3.754778 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950951 2.470218 0.000000 41 H 8.221484 8.815213 10.099829 7.351947 5.456929 42 H 11.091019 12.233354 13.910166 11.583262 9.503006 43 H 9.723185 11.144953 13.113461 11.541373 9.239346 44 H 6.056307 7.087363 9.032853 8.286845 6.107811 45 H 4.864601 5.513139 7.318927 6.656127 4.598749 46 H 5.799018 6.885484 8.468972 6.399564 4.061871 47 H 5.351718 6.963015 8.869600 7.555390 5.164407 48 H 6.691919 8.110868 9.929646 8.105669 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974586 4.513879 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490848 6.387301 6.050755 4.763302 4.411551 47 H 4.893550 6.870188 5.983267 4.909137 4.829105 48 H 3.557945 5.131630 4.544971 4.417828 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520053845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000003 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000164 0.000000675 0.000000314 2 9 0.000000425 0.000001108 0.000000645 3 9 -0.000000277 0.000000366 -0.000000131 4 8 -0.000000031 -0.000000120 -0.000000138 5 7 0.000000771 0.000000176 0.000000289 6 7 0.000000867 -0.000000818 0.000000296 7 7 0.000000755 -0.000000386 0.000000543 8 7 -0.000000315 0.000000221 -0.000000229 9 7 -0.000000575 -0.000002021 -0.000001234 10 6 0.000000990 -0.000000842 0.000000179 11 6 0.000000850 -0.000000228 0.000000470 12 6 0.000000508 0.000000159 0.000000350 13 6 -0.000000133 0.000000217 0.000000223 14 6 -0.000000116 0.000000814 0.000000136 15 6 -0.000000708 0.000000836 -0.000000037 16 6 0.000000202 0.000000301 0.000000136 17 6 -0.000000130 0.000000249 0.000000023 18 6 -0.000000177 -0.000000103 -0.000000047 19 6 -0.000000180 -0.000001953 -0.000000705 20 6 -0.000000235 -0.000000505 -0.000000340 21 6 -0.000000138 -0.000000701 -0.000000338 22 6 -0.000000368 -0.000001027 -0.000000507 23 6 -0.000000353 -0.000001313 -0.000000845 24 6 -0.000000461 -0.000001122 -0.000000907 25 6 -0.000000413 -0.000000715 -0.000000583 26 6 0.000000028 0.000000598 0.000000229 27 6 -0.000000043 0.000000331 -0.000000025 28 6 -0.000000367 0.000000648 0.000000196 29 6 0.000000016 0.000000942 0.000000320 30 6 0.000000195 0.000001121 0.000000552 31 6 0.000000028 0.000001022 0.000000442 32 1 0.000001035 -0.000001155 0.000000202 33 1 0.000000983 0.000000214 0.000000769 34 1 -0.000000190 -0.000000136 -0.000000138 35 1 -0.000000008 0.000000969 0.000000374 36 1 -0.000000053 0.000000246 0.000000060 37 1 0.000000084 -0.000000564 -0.000000147 38 1 -0.000000068 -0.000001267 -0.000000473 39 1 -0.000000602 -0.000001334 -0.000000940 40 1 -0.000000492 -0.000000612 -0.000000563 41 1 -0.000000313 0.000000087 -0.000000154 42 1 -0.000000065 0.000001102 0.000000414 43 1 0.000000273 0.000001431 0.000000754 44 1 0.000000621 0.000000460 0.000000544 45 1 0.000000453 0.000000042 0.000000387 46 1 -0.000000723 0.000000543 -0.000000252 47 1 -0.000000744 0.000001047 -0.000000074 48 1 -0.000000642 0.000000999 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000079 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.23D-11 DEPred=-6.36D-12 R= 3.51D+00 Trust test= 3.51D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.53505673D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00001 -0.00001 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00001 -0.00001 1.89730 A17 1.85718 0.00000 0.00000 0.00001 0.00001 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 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2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 -0.00000 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-0.00000 0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12681 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-7.423739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978096 7.926383 6.673657 2 9 0 -1.989164 10.819285 2.821714 3 9 0 2.367791 9.375938 -0.054703 4 8 0 1.084455 8.418343 4.470066 5 7 0 1.125858 11.197537 5.089215 6 7 0 2.143421 10.918484 5.935352 7 7 0 2.702014 12.623230 4.566701 8 7 0 -0.492368 7.381524 6.489995 9 7 0 3.769349 4.254744 11.990087 10 6 0 3.060357 11.796680 5.583366 11 6 0 1.480084 12.213192 4.284148 12 6 0 -0.101783 10.427935 5.115959 13 6 0 -0.055067 9.191342 4.179759 14 6 0 -1.351213 8.339302 4.373918 15 6 0 -1.369048 7.117990 3.443988 16 6 0 -1.478382 7.879584 5.803377 17 6 0 -2.193882 7.228605 8.034159 18 6 0 -0.874560 7.012697 7.765492 19 6 0 2.985408 4.722525 11.278607 20 6 0 0.120998 6.429781 8.682263 21 6 0 -0.114518 6.371257 10.060171 22 6 0 0.818174 5.809959 10.914145 23 6 0 2.013888 5.301846 10.397242 24 6 0 2.264443 5.361924 9.023771 25 6 0 1.322497 5.922397 8.177982 26 6 0 0.069889 9.649339 2.730048 27 6 0 1.179047 9.294844 1.966300 28 6 0 1.283531 9.734252 0.658460 29 6 0 0.320776 10.524767 0.057941 30 6 0 -0.791012 10.885665 0.808410 31 6 0 -0.892822 10.445744 2.114734 32 1 0 4.018968 11.848055 6.080476 33 1 0 0.824910 12.618542 3.526755 34 1 0 0.912621 7.973298 5.323006 35 1 0 -2.207689 8.974860 4.140737 36 1 0 -2.744155 7.002789 8.934759 37 1 0 -1.027638 6.781962 10.475280 38 1 0 0.628806 5.770698 11.980387 39 1 0 3.191741 4.967789 8.624615 40 1 0 1.511283 5.963607 7.112539 41 1 0 1.954028 8.677360 2.399023 42 1 0 0.441156 10.847269 -0.969007 43 1 0 -1.579452 11.502649 0.394550 44 1 0 -0.929733 11.081021 4.841488 45 1 0 -0.239909 10.104665 6.146953 46 1 0 -0.486958 6.499187 3.616877 47 1 0 -2.260064 6.514206 3.627457 48 1 0 -1.377341 7.427957 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917757 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647813 4.234232 4.799737 0.000000 5 N 5.482094 3.871433 5.596473 2.847627 0.000000 6 N 5.977266 5.175215 6.189552 3.085317 1.352499 7 N 7.665722 5.320371 5.658090 4.506319 2.188582 8 N 2.551362 5.245463 7.415610 2.764323 4.375248 9 N 9.342022 12.661466 13.163128 9.005272 10.139647 10 C 7.254713 5.837781 6.174744 4.069003 2.084573 11 C 6.630374 4.014645 5.259626 3.819943 1.343563 12 C 4.117932 2.996485 5.825911 2.421322 1.449174 13 C 4.045213 2.869706 4.882109 1.407237 2.499303 14 C 2.847113 2.994433 5.875227 2.438846 3.849290 15 C 3.697743 3.804123 5.594921 2.960309 5.057078 16 C 1.734567 4.218181 7.165837 2.938727 4.277956 17 C 1.718386 6.332809 9.531505 4.986555 5.953637 18 C 2.540038 6.338249 8.789380 4.083310 5.355093 19 C 8.187408 11.551445 12.267013 7.976774 9.148348 20 C 3.984809 7.620142 9.490126 4.756599 6.054026 21 C 4.699678 8.700259 10.839771 6.072674 7.038602 22 C 6.072285 9.922798 11.637574 6.957063 7.940433 23 C 6.758194 10.190936 11.223486 6.760756 7.982664 24 C 6.291558 9.292011 9.926816 5.609839 7.129620 25 C 4.977354 7.977231 8.988697 4.476053 6.116065 26 C 5.273599 2.369995 3.620765 2.360584 3.012915 27 C 6.427576 3.618454 2.346091 2.654438 3.657275 28 C 7.590287 4.070319 1.346332 4.037274 4.668795 29 C 7.835934 3.614001 2.350057 4.948441 5.139503 30 C 6.924003 2.343793 3.605867 4.797163 4.700739 31 C 5.610645 1.356952 4.059869 3.683418 3.672574 32 H 8.043027 6.911986 6.817489 4.792464 3.126637 33 H 6.810449 3.413711 5.071667 4.312641 2.133332 34 H 4.118755 4.772469 5.744970 0.977292 3.239730 35 H 2.847546 2.278042 6.220739 3.355053 4.117334 36 H 2.453637 7.246031 10.610102 6.049424 6.881942 37 H 4.423384 8.706410 11.363899 6.572768 7.290031 38 H 6.768907 10.780690 12.683265 7.976375 8.785550 39 H 7.115224 9.734240 9.769403 5.797177 7.454977 40 H 4.919313 7.364911 7.984170 3.631883 5.624626 41 H 6.569803 4.507247 2.584566 2.261076 3.778133 42 H 8.867535 4.502978 2.590885 5.991413 6.106845 43 H 7.360236 2.554599 4.506157 5.763608 5.426939 44 H 4.183824 2.295732 6.144401 3.359280 2.073740 45 H 3.538361 3.824629 6.766955 2.722053 2.044138 46 H 4.193634 4.642430 5.468619 2.623057 5.181066 47 H 3.433534 4.388201 6.569997 3.939738 5.961107 48 H 4.592852 3.472057 4.882124 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445796 6.432622 0.000000 9 N 9.149255 11.237322 7.628236 0.000000 10 C 1.317533 1.358382 5.739115 9.921166 0.000000 11 C 2.200627 1.319500 5.665804 11.311901 2.087752 12 C 2.439874 3.603094 3.364692 10.017364 3.477220 13 C 3.301285 4.419172 2.967131 9.999869 4.296949 14 C 4.615487 5.900665 2.476436 10.045387 5.733949 15 C 5.743526 6.938422 3.180594 10.374830 6.788719 16 C 4.729671 6.442613 1.300666 8.885579 5.999350 17 C 6.068970 8.068150 2.302819 7.749408 7.381106 18 C 5.264295 7.382563 1.381665 6.857068 6.567476 19 C 8.224914 10.370686 6.488144 1.157405 9.082128 20 C 5.637745 7.871360 2.467402 5.383581 6.859052 21 C 6.541383 8.786253 3.729553 4.825828 7.717308 22 C 7.255458 9.500503 4.874468 3.505107 8.323786 23 C 7.174389 9.384636 5.086547 2.591374 8.151772 24 C 6.358327 8.531325 4.254270 3.505655 7.340024 25 C 5.537525 7.735992 2.876123 4.827038 6.652773 26 C 4.022965 4.375547 4.426773 11.337371 4.657832 27 C 4.395406 4.489952 5.188278 11.514711 4.783479 28 C 5.476076 5.062868 6.534213 12.830045 5.627203 29 C 6.166118 5.513869 7.205033 13.913373 6.297093 30 C 5.907412 5.417113 6.681961 13.776643 6.201870 31 C 4.902997 4.865843 5.356559 12.553363 5.429922 32 H 2.098294 2.150995 6.361584 9.625184 1.081061 33 H 3.229553 2.145934 6.159738 12.257685 3.146797 34 H 3.250224 5.039424 1.919910 8.150981 4.393041 35 H 5.092198 6.131659 3.316634 10.936945 6.147858 36 H 6.943883 8.962703 3.345274 7.701462 8.240485 37 H 6.912118 9.107251 4.065524 5.629613 8.111099 38 H 8.083081 10.306218 5.830625 3.487294 9.118485 39 H 6.613764 8.678265 4.894423 3.488332 7.476645 40 H 5.131878 7.228396 2.532325 5.639995 6.225973 41 H 4.190958 4.563792 4.939645 10.716502 4.592838 42 H 7.111466 6.237754 8.277655 14.915641 7.120055 43 H 6.700860 6.082228 7.437733 14.683265 6.966928 44 H 3.266073 3.955187 4.073714 10.944491 4.121088 45 H 2.527318 4.182735 2.756249 9.189012 3.751306 46 H 5.641313 6.969621 3.005554 9.657344 6.671878 47 H 6.641892 7.926196 3.474351 10.554268 7.748355 48 H 6.090503 6.952437 4.187106 11.338905 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.526134 0.000000 13 C 3.391042 1.551714 0.000000 14 C 4.799096 2.544423 1.563222 0.000000 15 C 5.897839 3.918825 2.562556 1.535152 0.000000 16 C 5.462667 2.976854 2.526394 1.506939 2.481672 17 C 7.239248 4.809208 4.825273 3.916772 4.665003 18 C 6.686498 4.391021 4.274991 3.672854 4.350978 19 C 10.358501 8.947663 8.922357 8.919758 9.277974 20 C 7.391777 5.362219 5.284861 4.937156 5.489389 21 C 8.368596 6.395470 6.521937 6.142971 6.775348 22 C 9.241015 7.469336 7.586056 7.340189 7.892916 23 C 9.242379 7.657990 7.620095 7.538599 7.942945 24 C 8.367742 6.821619 6.596137 6.599915 6.886218 25 C 7.400059 5.630669 5.345041 5.240330 5.575352 26 C 3.313189 2.515603 1.525463 2.537329 2.997996 27 C 3.738957 3.583960 2.536365 3.621035 3.662655 28 C 4.396520 4.719067 3.806066 4.763653 4.651899 29 C 4.696339 5.076562 4.348409 5.118541 5.091851 30 C 4.359009 4.386289 3.844260 4.417084 4.634196 31 C 3.668911 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464037 5.221935 6.637961 7.639064 33 H 1.080374 2.860610 3.598121 4.874945 5.922531 34 H 4.402038 2.664044 1.930561 2.481869 3.077056 35 H 4.909891 2.738125 2.163832 1.091723 2.153310 36 H 8.162149 5.770354 5.884810 4.952557 5.661515 37 H 8.609125 6.547721 6.810624 6.305286 7.047592 38 H 10.072859 8.327303 8.545073 8.269012 8.869990 39 H 8.617730 7.278129 6.938077 7.076295 7.229319 40 H 6.859889 5.149616 4.633889 4.619292 4.804912 41 H 4.034901 3.830485 2.733434 3.865115 3.816598 42 H 5.526369 6.123515 5.431217 6.168414 6.054658 43 H 4.999460 5.062630 4.689744 5.088637 5.344959 44 H 2.720231 1.089659 2.184906 2.813057 4.225118 45 H 3.297620 1.089279 2.176735 2.737728 4.183444 46 H 6.079832 4.222638 2.784073 2.169349 1.091280 47 H 6.848240 4.710742 3.511995 2.171219 1.091845 48 H 5.884035 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737609 6.605446 5.699668 0.000000 20 C 3.598323 2.533145 1.473565 4.226177 0.000000 21 C 4.717571 3.027131 2.500932 3.716509 1.399115 22 C 5.973061 4.402199 3.771728 2.451989 2.418993 23 C 6.320149 5.196334 4.265706 1.433969 2.792208 24 C 5.542408 4.933608 3.763198 2.452123 2.418947 25 C 4.161040 3.753902 2.487159 3.717370 1.398334 26 C 3.869694 6.254455 5.761907 10.288421 6.767351 27 C 4.877299 7.243265 6.561717 10.530342 7.377819 28 C 6.126836 8.530627 7.910381 11.865973 8.755137 29 C 6.576017 8.989340 8.553936 12.910059 9.549228 30 C 5.870153 8.219098 7.962905 12.722840 9.093086 31 C 4.531462 6.861657 6.611900 11.479219 7.764550 32 H 6.785750 7.984717 7.082837 8.880427 7.163879 33 H 5.739851 7.647302 7.230532 11.274132 8.085513 34 H 2.440581 4.189901 3.175297 7.094586 3.780703 35 H 2.120352 4.267122 4.331994 9.797949 5.703128 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820231 2.742023 2.723898 4.581610 2.158311 38 H 6.858797 5.066140 4.644136 2.672964 3.401452 39 H 6.184496 5.870678 4.631905 2.673275 3.401501 40 H 3.784570 4.022170 2.686854 4.590147 2.148079 41 H 4.899746 7.145544 6.290549 9.775043 6.920312 42 H 7.639173 10.054608 9.629462 13.928020 10.619026 43 H 6.510931 8.775455 8.659523 13.611419 9.864670 44 H 3.387543 5.160652 5.010400 9.858768 6.122877 45 H 2.569600 3.956170 3.547213 8.105799 4.479154 46 H 2.769332 4.791452 4.198206 8.597439 5.102211 47 H 2.685128 4.464725 4.392204 9.448027 5.588171 48 H 3.436934 5.698742 5.407214 10.257811 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397431 0.000000 25 C 2.410212 2.784524 2.405873 1.384468 0.000000 26 C 8.031845 9.070844 9.025835 7.925209 6.718564 27 C 8.702380 9.609296 9.365990 8.151922 7.069580 28 C 10.082482 10.990709 10.724902 9.489882 8.430596 29 C 10.839083 11.846264 11.706694 10.527055 9.387242 30 C 10.316618 11.422702 11.445182 10.360486 9.132991 31 C 8.963101 10.091959 10.173918 9.140478 7.882340 32 H 7.932150 8.370665 8.093681 7.335614 6.839876 33 H 9.088269 10.046411 10.106994 9.216721 8.168223 34 H 5.105123 5.995813 5.839291 4.726770 3.539078 35 H 6.797045 8.065451 8.393843 7.543029 6.170826 36 H 2.929228 4.246292 5.260327 5.271283 4.275233 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263787 9.056459 8.681543 7.414563 6.433118 42 H 11.915797 12.912239 12.744286 11.544219 10.425858 43 H 11.040899 12.199065 12.305117 11.267097 10.007114 44 H 7.076801 8.228999 8.539917 7.771893 6.543404 45 H 5.409930 6.503088 6.797914 6.086169 4.904850 46 H 6.455316 7.445033 7.325381 6.172363 4.940697 47 H 6.782597 7.941495 8.097313 7.135764 5.821706 48 H 7.837355 8.942444 8.944986 7.838069 6.554922 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626273 5.613419 6.430321 7.190176 7.201165 33 H 3.165591 3.688821 4.093480 4.082978 3.606032 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037393 4.989142 5.046243 4.094209 36 H 7.309002 8.318921 9.601055 10.029757 9.215695 37 H 8.331569 9.142580 10.508448 11.151133 10.504511 38 H 10.046144 10.630348 12.013511 12.839033 12.368986 39 H 8.149159 8.191916 9.477344 10.607089 10.581901 40 H 5.904953 6.139324 7.478286 8.484624 8.322816 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987993 4.920371 4.975491 4.040189 45 H 3.461002 4.488552 5.708031 6.129185 5.423441 46 H 3.319639 3.649065 4.727844 5.433577 5.217387 47 H 4.007878 4.724285 5.633889 5.957078 5.405071 48 H 2.671972 3.194765 3.927383 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466781 0.000000 33 H 3.108931 4.161388 0.000000 34 H 4.434595 5.023634 4.981216 0.000000 35 H 2.827908 7.126647 4.780173 3.483852 0.000000 36 H 7.860924 8.795645 8.574463 5.230550 5.211479 37 H 9.129086 8.393321 9.261728 5.632922 6.806450 38 H 11.022818 9.123399 10.880961 7.018027 8.931543 39 H 9.437701 7.382073 9.493371 5.012793 8.081808 40 H 7.130732 6.479226 7.590594 2.756752 5.632940 41 H 3.363415 5.279240 4.252012 3.182752 4.521279 42 H 3.383811 7.968533 4.847324 6.933356 6.052419 43 H 2.132497 7.986949 4.103276 6.554116 4.562709 44 H 2.800023 5.158786 2.677922 3.644732 2.561277 45 H 4.098953 4.602375 3.784026 2.559285 3.028782 46 H 4.242226 7.415057 6.259044 2.653809 3.060115 47 H 4.428846 8.596132 6.840331 3.881980 2.514163 48 H 3.069510 7.887961 5.750369 3.754795 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316981 0.000000 38 H 4.708584 2.455973 0.000000 39 H 6.282697 4.951701 4.298197 0.000000 40 H 4.744380 4.292301 4.950951 2.470216 0.000000 41 H 8.221494 8.815259 10.099872 7.351928 5.456896 42 H 11.091024 12.233388 13.910197 11.583246 9.502984 43 H 9.723191 11.144977 13.113477 11.541345 9.239319 44 H 6.056317 7.087391 9.032854 8.286749 6.107713 45 H 4.864643 5.513193 7.318940 6.656014 4.598629 46 H 5.799002 6.885491 8.468997 6.399644 4.061953 47 H 5.351683 6.962992 8.869601 7.555474 5.164496 48 H 6.691900 8.110870 9.929662 8.105731 5.719945 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478761 5.974599 4.513886 0.000000 45 H 4.571382 7.186946 6.069503 1.770132 0.000000 46 H 3.490848 6.387296 6.050750 4.763290 4.411552 47 H 4.893553 6.870189 5.983267 4.909120 4.829108 48 H 3.557953 5.131630 4.544969 4.417818 4.745007 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4509181561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000012 -0.000024 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2443 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 1522. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000252 0.000000741 0.000000162 2 9 0.000000277 0.000001092 0.000000677 3 9 -0.000000608 0.000000495 0.000000090 4 8 -0.000000346 0.000000209 -0.000000020 5 7 0.000000710 -0.000000403 0.000000345 6 7 0.000000510 -0.000000481 0.000000051 7 7 0.000001172 -0.000000825 0.000000125 8 7 0.000000088 -0.000000273 0.000000119 9 7 -0.000000408 -0.000002204 -0.000001023 10 6 0.000000851 -0.000000565 0.000000633 11 6 0.000001151 0.000000249 0.000000701 12 6 0.000000418 0.000000235 0.000000459 13 6 0.000000373 0.000000387 0.000000066 14 6 -0.000000322 0.000000358 0.000000166 15 6 -0.000000371 0.000000852 -0.000000080 16 6 -0.000000860 0.000000760 -0.000000002 17 6 -0.000000124 0.000000217 0.000000155 18 6 -0.000000097 0.000000058 -0.000000486 19 6 -0.000000585 -0.000001555 -0.000001208 20 6 -0.000000198 -0.000000576 -0.000000181 21 6 -0.000000064 -0.000000640 -0.000000379 22 6 0.000000083 -0.000001204 -0.000000551 23 6 -0.000000422 -0.000001353 -0.000000710 24 6 -0.000000465 -0.000001230 -0.000000582 25 6 -0.000000499 -0.000000797 -0.000000553 26 6 -0.000000021 0.000000477 0.000000252 27 6 -0.000000329 0.000000439 0.000000097 28 6 0.000000208 0.000000453 -0.000000142 29 6 -0.000000144 0.000000971 0.000000488 30 6 0.000000106 0.000001150 0.000000494 31 6 0.000000245 0.000000875 0.000000532 32 1 0.000000974 -0.000001128 0.000000159 33 1 0.000000880 0.000000142 0.000000623 34 1 -0.000000133 -0.000000150 -0.000000179 35 1 -0.000000036 0.000000869 0.000000311 36 1 -0.000000015 0.000000216 0.000000074 37 1 0.000000035 -0.000000441 -0.000000203 38 1 -0.000000020 -0.000001221 -0.000000565 39 1 -0.000000699 -0.000001357 -0.000000912 40 1 -0.000000598 -0.000000585 -0.000000624 41 1 -0.000000255 0.000000072 -0.000000123 42 1 -0.000000036 0.000001110 0.000000372 43 1 0.000000298 0.000001422 0.000000707 44 1 0.000000660 0.000000485 0.000000687 45 1 0.000000663 -0.000000023 0.000000303 46 1 -0.000000852 0.000000564 -0.000000304 47 1 -0.000000811 0.000001040 -0.000000061 48 1 -0.000000636 0.000001077 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000094 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 4.23D-11 DEPred=-7.42D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.71811807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49539 0.50461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24538 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.790148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926407 6.673666 2 9 0 -1.989178 10.819270 2.821702 3 9 0 2.367801 9.375951 -0.054693 4 8 0 1.084456 8.418363 4.470075 5 7 0 1.125843 11.197546 5.089220 6 7 0 2.143383 10.918512 5.935392 7 7 0 2.702020 12.623216 4.566707 8 7 0 -0.492368 7.381520 6.489991 9 7 0 3.769349 4.254718 11.990069 10 6 0 3.060332 11.796695 5.583406 11 6 0 1.480095 12.213177 4.284135 12 6 0 -0.101800 10.427946 5.115955 13 6 0 -0.055072 9.191350 4.179760 14 6 0 -1.351211 8.339299 4.373916 15 6 0 -1.369030 7.117983 3.443991 16 6 0 -1.478382 7.879587 5.803377 17 6 0 -2.193874 7.228627 8.034167 18 6 0 -0.874556 7.012704 7.765493 19 6 0 2.985409 4.722505 11.278592 20 6 0 0.121001 6.429782 8.682260 21 6 0 -0.114497 6.371286 10.060172 22 6 0 0.818195 5.809982 10.914142 23 6 0 2.013889 5.301832 10.397231 24 6 0 2.264427 5.361882 9.023755 25 6 0 1.322482 5.922362 8.177970 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179049 9.294853 1.966305 28 6 0 1.283536 9.734257 0.658464 29 6 0 0.320776 10.524763 0.057939 30 6 0 -0.791018 10.885654 0.808402 31 6 0 -0.892830 10.445737 2.114727 32 1 0 4.018930 11.848079 6.080540 33 1 0 0.824943 12.618508 3.526712 34 1 0 0.912619 7.973310 5.323011 35 1 0 -2.207692 8.974847 4.140727 36 1 0 -2.744144 7.002820 8.934771 37 1 0 -1.027601 6.782020 10.475287 38 1 0 0.628841 5.770743 11.980387 39 1 0 3.191710 4.967719 8.624593 40 1 0 1.511253 5.963551 7.112524 41 1 0 1.954034 8.677377 2.399034 42 1 0 0.441158 10.847262 -0.969010 43 1 0 -1.579461 11.502630 0.394536 44 1 0 -0.929748 11.081031 4.841476 45 1 0 -0.239932 10.104679 6.146948 46 1 0 -0.486936 6.499187 3.616889 47 1 0 -2.260043 6.514192 3.627457 48 1 0 -1.377319 7.427947 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917747 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482069 3.871446 5.596474 2.847615 0.000000 6 N 5.977225 5.175227 6.189587 3.085325 1.352499 7 N 7.665699 5.320396 5.658072 4.506289 2.188582 8 N 2.551362 5.245466 7.415607 2.764323 4.375251 9 N 9.342021 12.661474 13.163117 9.005270 10.139660 10 C 7.254676 5.837801 6.174769 4.068995 2.084573 11 C 6.630360 4.014666 5.259592 3.819910 1.343563 12 C 4.117913 2.996486 5.825910 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875227 2.438847 3.849291 15 C 3.697759 3.804123 5.594919 2.960309 5.057075 16 C 1.734566 4.218179 7.165836 2.938726 4.277951 17 C 1.718386 6.332804 9.531502 4.986549 5.953616 18 C 2.540037 6.338248 8.789376 4.083306 5.355085 19 C 8.187407 11.551452 12.267003 7.976772 9.148358 20 C 3.984808 7.620145 9.490120 4.756596 6.054025 21 C 4.699679 8.700255 10.839756 6.072660 7.038579 22 C 6.072286 9.922797 11.637558 6.957050 7.940416 23 C 6.758193 10.190942 11.223476 6.760754 7.982672 24 C 6.291556 9.292024 9.926815 5.609849 7.129650 25 C 4.977352 7.977243 8.988699 4.476065 6.116094 26 C 5.273593 2.369995 3.620765 2.360584 3.012920 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139510 30 C 6.923998 2.343793 3.605867 4.797163 4.700749 31 C 5.610638 1.356952 4.059869 3.683418 3.672583 32 H 8.042984 6.912007 6.817531 4.792461 3.126637 33 H 6.810447 3.413733 5.071592 4.312598 2.133332 34 H 4.118748 4.772469 5.744968 0.977292 3.239725 35 H 2.847546 2.278041 6.220738 3.355054 4.117340 36 H 2.453638 7.246025 10.610099 6.049417 6.881917 37 H 4.423386 8.706398 11.363877 6.572744 7.289986 38 H 6.768908 10.780685 12.683244 7.976357 8.785521 39 H 7.115221 9.734259 9.769409 5.797196 7.455026 40 H 4.919308 7.364929 7.984181 3.631913 5.624679 41 H 6.569801 4.507247 2.584567 2.261076 3.778129 42 H 8.867533 4.502978 2.590885 5.991413 6.106852 43 H 7.360232 2.554600 4.506157 5.763608 5.426952 44 H 4.183811 2.295735 6.144396 3.359279 2.073743 45 H 3.538334 3.824626 6.766955 2.722052 2.044135 46 H 4.193649 4.642431 5.468620 2.623059 5.181062 47 H 3.433560 4.388200 6.569995 3.939739 5.961106 48 H 4.592867 3.472057 4.882121 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432614 0.000000 9 N 9.149264 11.237315 7.628235 0.000000 10 C 1.317533 1.358382 5.739106 9.921162 0.000000 11 C 2.200627 1.319500 5.665803 11.311904 2.087752 12 C 2.439873 3.603095 3.364704 10.017384 3.477220 13 C 3.301294 4.419162 2.967134 9.999873 4.296951 14 C 4.615489 5.900661 2.476434 10.045383 5.733949 15 C 5.743531 6.938411 3.180582 10.374809 6.788718 16 C 4.729659 6.442603 1.300666 8.885579 5.999337 17 C 6.068929 8.068125 2.302819 7.749408 7.381067 18 C 5.264272 7.382546 1.381664 6.857068 6.567451 19 C 8.224919 10.370677 6.488142 1.157405 9.082121 20 C 5.637731 7.871345 2.467401 5.383581 6.859032 21 C 6.541337 8.786214 3.729551 4.825828 7.717255 22 C 7.255422 9.500468 4.874465 3.505107 8.323740 23 C 7.174390 9.384626 5.086546 2.591374 8.151760 24 C 6.358363 8.531339 4.254270 3.505655 7.340047 25 C 5.537558 7.736006 2.876125 4.827038 6.652794 26 C 4.022987 4.375544 4.426774 11.337372 4.657849 27 C 4.395436 4.489937 5.188277 11.514706 4.783498 28 C 5.476109 5.062859 6.534211 12.830038 5.627229 29 C 6.166149 5.513875 7.205031 13.913369 6.297123 30 C 5.907438 5.417130 6.681961 13.776644 6.201899 31 C 4.903018 4.865857 5.356560 12.553366 5.429945 32 H 2.098294 2.150995 6.361573 9.625173 1.081061 33 H 3.229553 2.145934 6.159739 12.257688 3.146797 34 H 3.250231 5.039403 1.919908 8.150981 4.393033 35 H 5.092201 6.131666 3.316635 10.936946 6.147863 36 H 6.943834 8.962675 3.345274 7.701460 8.240438 37 H 6.912043 9.107193 4.065520 5.629614 8.111020 38 H 8.083027 10.306169 5.830622 3.487293 9.118421 39 H 6.613829 8.678299 4.894425 3.488332 7.476697 40 H 5.131946 7.228434 2.532327 5.639996 6.226028 41 H 4.190987 4.563764 4.939642 10.716494 4.592849 42 H 7.111499 6.237762 8.277653 14.915636 7.120088 43 H 6.700884 6.082253 7.437734 14.683268 6.966959 44 H 3.266068 3.955196 4.073731 10.944516 4.121089 45 H 2.527305 4.182736 2.756265 9.189039 3.751298 46 H 5.641319 6.969601 3.005538 9.657316 6.671873 47 H 6.641894 7.926187 3.474340 10.554244 7.748352 48 H 6.090512 6.952426 4.187096 11.338881 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526394 1.506939 2.481673 17 C 7.239235 4.809197 4.825267 3.916772 4.665010 18 C 6.686490 4.391023 4.274989 3.672852 4.350973 19 C 10.358502 8.947682 8.922360 8.919754 9.277953 20 C 7.391773 5.362228 5.284862 4.937154 5.489378 21 C 8.368573 6.395462 6.521928 6.142967 6.775342 22 C 9.240996 7.469334 7.586049 7.340185 7.892906 23 C 9.242379 7.658007 7.620098 7.538596 7.942927 24 C 8.367761 6.821652 6.596150 6.599913 6.886194 25 C 7.400077 5.630702 5.345056 5.240328 5.575329 26 C 3.313176 2.515603 1.525463 2.537328 2.997995 27 C 3.738927 3.583960 2.536365 3.621035 3.662653 28 C 4.396495 4.719066 3.806066 4.763653 4.651898 29 C 4.696327 5.076561 4.348409 5.118541 5.091851 30 C 4.359013 4.386289 3.844260 4.417084 4.634196 31 C 3.668916 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221941 6.637960 7.639065 33 H 1.080374 2.860613 3.598099 4.874940 5.922511 34 H 4.402018 2.664049 1.930562 2.481866 3.077048 35 H 4.909900 2.738129 2.163833 1.091723 2.153310 36 H 8.162134 5.770340 5.884803 4.952558 5.661525 37 H 8.609086 6.547696 6.810605 6.305280 7.047592 38 H 10.072829 8.327293 8.545061 8.269007 8.869983 39 H 8.617765 7.278175 6.938097 7.076294 7.229289 40 H 6.859926 5.149666 4.633915 4.619291 4.804880 41 H 4.034861 3.830484 2.733434 3.865114 3.816596 42 H 5.526359 6.123514 5.431217 6.168414 6.054658 43 H 4.999474 5.062630 4.689744 5.088637 5.344960 44 H 2.720244 1.089659 2.184908 2.813066 4.225125 45 H 3.297625 1.089279 2.176735 2.737727 4.183443 46 H 6.079812 4.222639 2.784074 2.169349 1.091280 47 H 6.848232 4.710744 3.511995 2.171219 1.091845 48 H 5.884022 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753900 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288421 6.767350 27 C 4.877298 7.243261 6.561713 10.530336 7.377814 28 C 6.126836 8.530624 7.910377 11.865966 8.755133 29 C 6.576015 8.989337 8.553933 12.910055 9.549225 30 C 5.870151 8.219095 7.962903 12.722841 9.093086 31 C 4.531460 6.861653 6.611899 11.479222 7.764550 32 H 6.785734 7.984668 7.082805 8.880412 7.163850 33 H 5.739850 7.647302 7.230533 11.274135 8.085515 34 H 2.440578 4.189894 3.175292 7.094585 3.780700 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820228 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290544 9.775035 6.920306 42 H 7.639172 10.054606 9.629459 13.928015 10.619023 43 H 6.510930 8.775452 8.659522 13.611422 9.864671 44 H 3.387550 5.160649 5.010410 9.858791 6.122893 45 H 2.569598 3.956154 3.547216 8.105824 4.479168 46 H 2.769332 4.791457 4.198198 8.597411 5.102195 47 H 2.685130 4.464738 4.392201 9.448004 5.588160 48 H 3.436934 5.698748 5.407209 10.257789 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031835 9.070835 9.025835 7.925218 6.718574 27 C 8.702366 9.609283 9.365985 8.151926 7.069586 28 C 10.082469 10.990696 10.724896 9.489884 8.430601 29 C 10.839073 11.846254 11.706690 10.527059 9.387247 30 C 10.316610 11.422696 11.445183 10.360493 9.132999 31 C 8.963094 10.091954 10.173920 9.140488 7.882350 32 H 7.932083 8.370605 8.093661 7.335635 6.839895 33 H 9.088258 10.046402 10.106996 9.216736 8.168238 34 H 5.105109 5.995802 5.839289 4.726780 3.539091 35 H 6.797045 8.065451 8.393845 7.543032 6.170828 36 H 2.929233 4.246296 5.260326 5.271278 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263771 9.056443 8.681535 7.414566 6.433123 42 H 11.915786 12.912228 12.744281 11.544222 10.425862 43 H 11.040893 12.199061 12.305119 11.267106 10.007123 44 H 7.076801 8.229005 8.539939 7.771929 6.543439 45 H 5.409924 6.503091 6.797937 6.086210 4.904891 46 H 6.455306 7.445017 7.325355 6.172331 4.940666 47 H 6.782597 7.941489 8.097293 7.135733 5.821676 48 H 7.837349 8.942432 8.944966 7.838044 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626295 5.613449 6.430360 7.190217 7.201201 33 H 3.165555 3.688759 4.093416 4.082932 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989141 5.046241 4.094208 36 H 7.308997 8.318917 9.601052 10.029754 9.215691 37 H 8.331551 9.142559 10.508428 11.151115 10.504496 38 H 10.046131 10.630330 12.013493 12.839018 12.368976 39 H 8.149175 8.191928 9.477354 10.607100 10.581915 40 H 5.904972 6.139340 7.478300 8.484637 8.322830 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319640 3.649066 4.727846 5.433579 5.217390 47 H 4.007876 4.724283 5.633887 5.957076 5.405069 48 H 2.671969 3.194761 3.927380 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466809 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023629 4.981189 0.000000 35 H 2.827907 7.126651 4.780183 3.483851 0.000000 36 H 7.860919 8.795586 8.574464 5.230543 5.211480 37 H 9.129071 8.393225 9.261706 5.632901 6.806449 38 H 11.022808 9.123317 10.880945 7.018012 8.931544 39 H 9.437717 7.382131 9.493396 5.012811 8.081811 40 H 7.130749 6.479283 7.590621 2.756783 5.632942 41 H 3.363415 5.279264 4.251943 3.182750 4.521278 42 H 3.383811 7.968578 4.847279 6.933354 6.052417 43 H 2.132497 7.986986 4.103275 6.554115 4.562709 44 H 2.800022 5.158784 2.677944 3.644739 2.561289 45 H 4.098952 4.602364 3.784037 2.559293 3.028782 46 H 4.242228 7.415055 6.259013 2.653799 3.060115 47 H 4.428845 8.596131 6.840319 3.881973 2.514162 48 H 3.069509 7.887968 5.750343 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744372 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815236 10.099851 7.351939 5.456913 42 H 11.091021 12.233371 13.910181 11.583254 9.502996 43 H 9.723188 11.144964 13.113469 11.541359 9.239333 44 H 6.056311 7.087375 9.032852 8.286795 6.107761 45 H 4.864623 5.513166 7.318933 6.656069 4.598688 46 H 5.799009 6.885487 8.468985 6.399604 4.061912 47 H 5.351701 6.963004 8.869601 7.555433 5.164453 48 H 6.691909 8.110869 9.929654 8.105700 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974594 4.513884 0.000000 45 H 4.571383 7.186944 6.069502 1.770132 0.000000 46 H 3.490848 6.387298 6.050753 4.763296 4.411551 47 H 4.893550 6.870188 5.983267 4.909129 4.829108 48 H 3.557948 5.131629 4.544970 4.417823 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514424598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3453 3378. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000050 0.000000699 0.000000244 2 9 0.000000364 0.000001095 0.000000652 3 9 -0.000000404 0.000000420 -0.000000048 4 8 -0.000000156 0.000000010 -0.000000079 5 7 0.000000709 -0.000000041 0.000000340 6 7 0.000000774 -0.000000694 0.000000192 7 7 0.000000827 -0.000000475 0.000000477 8 7 -0.000000148 -0.000000014 0.000000018 9 7 -0.000000541 -0.000002066 -0.000001187 10 6 0.000000905 -0.000000792 0.000000314 11 6 0.000001102 -0.000000090 0.000000486 12 6 0.000000470 0.000000164 0.000000396 13 6 0.000000079 0.000000294 0.000000136 14 6 -0.000000176 0.000000672 0.000000136 15 6 -0.000000580 0.000000846 -0.000000054 16 6 -0.000000228 0.000000487 0.000000083 17 6 -0.000000077 0.000000236 0.000000072 18 6 -0.000000086 -0.000000055 -0.000000260 19 6 -0.000000210 -0.000001887 -0.000000772 20 6 -0.000000236 -0.000000522 -0.000000291 21 6 -0.000000118 -0.000000663 -0.000000429 22 6 -0.000000290 -0.000001049 -0.000000488 23 6 -0.000000378 -0.000001325 -0.000000805 24 6 -0.000000455 -0.000001156 -0.000000891 25 6 -0.000000519 -0.000000714 -0.000000577 26 6 -0.000000009 0.000000555 0.000000233 27 6 -0.000000163 0.000000374 0.000000035 28 6 -0.000000123 0.000000560 0.000000077 29 6 -0.000000055 0.000000962 0.000000366 30 6 0.000000146 0.000001133 0.000000546 31 6 0.000000136 0.000000959 0.000000492 32 1 0.000001005 -0.000001141 0.000000184 33 1 0.000000924 0.000000196 0.000000702 34 1 -0.000000179 -0.000000143 -0.000000162 35 1 -0.000000025 0.000000932 0.000000342 36 1 -0.000000038 0.000000238 0.000000060 37 1 0.000000074 -0.000000530 -0.000000163 38 1 -0.000000042 -0.000001263 -0.000000490 39 1 -0.000000617 -0.000001346 -0.000000921 40 1 -0.000000529 -0.000000600 -0.000000565 41 1 -0.000000294 0.000000082 -0.000000145 42 1 -0.000000053 0.000001105 0.000000395 43 1 0.000000285 0.000001431 0.000000733 44 1 0.000000624 0.000000485 0.000000589 45 1 0.000000532 0.000000014 0.000000373 46 1 -0.000000764 0.000000546 -0.000000269 47 1 -0.000000772 0.000001040 -0.000000068 48 1 -0.000000639 0.000001029 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000037 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= -6.32D-11 DEPred=-5.79D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.90893456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -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 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.258076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978093 7.926394 6.673661 2 9 0 -1.989170 10.819278 2.821710 3 9 0 2.367794 9.375943 -0.054700 4 8 0 1.084456 8.418352 4.470070 5 7 0 1.125852 11.197541 5.089217 6 7 0 2.143405 10.918496 5.935370 7 7 0 2.702017 12.623225 4.566705 8 7 0 -0.492368 7.381522 6.489993 9 7 0 3.769348 4.254733 11.990080 10 6 0 3.060346 11.796687 5.583385 11 6 0 1.480090 12.213185 4.284143 12 6 0 -0.101790 10.427940 5.115957 13 6 0 -0.055069 9.191345 4.179759 14 6 0 -1.351212 8.339301 4.373917 15 6 0 -1.369039 7.117986 3.443989 16 6 0 -1.478382 7.879585 5.803377 17 6 0 -2.193878 7.228614 8.034162 18 6 0 -0.874558 7.012700 7.765492 19 6 0 2.985408 4.722517 11.278601 20 6 0 0.120999 6.429781 8.682262 21 6 0 -0.114509 6.371270 10.060171 22 6 0 0.818183 5.809970 10.914143 23 6 0 2.013888 5.301840 10.397237 24 6 0 2.264436 5.361906 9.023764 25 6 0 1.322490 5.922382 8.177976 26 6 0 0.069887 9.649340 2.730047 27 6 0 1.179047 9.294847 1.966302 28 6 0 1.283532 9.734254 0.658461 29 6 0 0.320775 10.524765 0.057940 30 6 0 -0.791016 10.885660 0.808407 31 6 0 -0.892826 10.445741 2.114731 32 1 0 4.018951 11.848066 6.080506 33 1 0 0.824925 12.618528 3.526736 34 1 0 0.912621 7.973303 5.323008 35 1 0 -2.207690 8.974854 4.140732 36 1 0 -2.744150 7.002802 8.934764 37 1 0 -1.027622 6.781988 10.475282 38 1 0 0.628821 5.770718 11.980387 39 1 0 3.191728 4.967759 8.624606 40 1 0 1.511270 5.963582 7.112532 41 1 0 1.954030 8.677367 2.399027 42 1 0 0.441155 10.847265 -0.969008 43 1 0 -1.579456 11.502641 0.394544 44 1 0 -0.929739 11.081026 4.841484 45 1 0 -0.239917 10.104670 6.146951 46 1 0 -0.486947 6.499186 3.616883 47 1 0 -2.260054 6.514200 3.627456 48 1 0 -1.377330 7.427953 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917752 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647810 4.234231 4.799737 0.000000 5 N 5.482083 3.871439 5.596474 2.847622 0.000000 6 N 5.977248 5.175220 6.189568 3.085320 1.352499 7 N 7.665712 5.320383 5.658086 4.506307 2.188582 8 N 2.551362 5.245464 7.415609 2.764323 4.375250 9 N 9.342021 12.661469 13.163125 9.005272 10.139653 10 C 7.254696 5.837790 6.174758 4.069000 2.084573 11 C 6.630368 4.014655 5.259612 3.819929 1.343563 12 C 4.117924 2.996485 5.825911 2.421321 1.449174 13 C 4.045210 2.869706 4.882108 1.407237 2.499302 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697750 3.804124 5.594919 2.960309 5.057077 16 C 1.734566 4.218179 7.165837 2.938727 4.277954 17 C 1.718386 6.332806 9.531503 4.986552 5.953628 18 C 2.540037 6.338248 8.789378 4.083308 5.355090 19 C 8.187408 11.551447 12.267010 7.976773 9.148353 20 C 3.984808 7.620142 9.490124 4.756598 6.054026 21 C 4.699678 8.700256 10.839765 6.072668 7.038592 22 C 6.072285 9.922796 11.637568 6.957057 7.940425 23 C 6.758193 10.190938 11.223483 6.760755 7.982667 24 C 6.291557 9.292016 9.926816 5.609844 7.129633 25 C 4.977353 7.977235 8.988699 4.476059 6.116078 26 C 5.273596 2.369995 3.620765 2.360585 3.012917 27 C 6.427574 3.618454 2.346091 2.654439 3.657276 28 C 7.590286 4.070319 1.346332 4.037275 4.668797 29 C 7.835932 3.614001 2.350057 4.948441 5.139506 30 C 6.924000 2.343793 3.605867 4.797163 4.700743 31 C 5.610641 1.356952 4.059869 3.683418 3.672578 32 H 8.043008 6.911995 6.817512 4.792463 3.126637 33 H 6.810448 3.413721 5.071635 4.312622 2.133332 34 H 4.118752 4.772469 5.744969 0.977292 3.239728 35 H 2.847546 2.278041 6.220737 3.355053 4.117338 36 H 2.453637 7.246028 10.610100 6.049421 6.881932 37 H 4.423384 8.706404 11.363890 6.572758 7.290011 38 H 6.768907 10.780687 12.683256 7.976367 8.785538 39 H 7.115223 9.734248 9.769407 5.797185 7.454998 40 H 4.919310 7.364918 7.984176 3.631897 5.624649 41 H 6.569802 4.507247 2.584567 2.261076 3.778132 42 H 8.867533 4.502978 2.590885 5.991413 6.106849 43 H 7.360234 2.554600 4.506157 5.763608 5.426945 44 H 4.183818 2.295734 6.144400 3.359280 2.073742 45 H 3.538350 3.824628 6.766954 2.722051 2.044136 46 H 4.193641 4.642431 5.468619 2.623058 5.181064 47 H 3.433546 4.388201 6.569994 3.939739 5.961107 48 H 4.592859 3.472058 4.882120 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445795 6.432619 0.000000 9 N 9.149259 11.237319 7.628236 0.000000 10 C 1.317533 1.358382 5.739111 9.921164 0.000000 11 C 2.200627 1.319500 5.665804 11.311902 2.087752 12 C 2.439873 3.603094 3.364697 10.017372 3.477220 13 C 3.301289 4.419168 2.967132 9.999871 4.296950 14 C 4.615488 5.900665 2.476435 10.045385 5.733950 15 C 5.743528 6.938418 3.180589 10.374821 6.788719 16 C 4.729666 6.442609 1.300666 8.885579 5.999345 17 C 6.068952 8.068139 2.302819 7.749408 7.381088 18 C 5.264285 7.382555 1.381665 6.857068 6.567465 19 C 8.224916 10.370682 6.488143 1.157405 9.082124 20 C 5.637739 7.871353 2.467402 5.383581 6.859043 21 C 6.541363 8.786235 3.729552 4.825828 7.717284 22 C 7.255442 9.500487 4.874467 3.505107 8.323765 23 C 7.174389 9.384631 5.086546 2.591374 8.151766 24 C 6.358342 8.531331 4.254270 3.505656 7.340033 25 C 5.537539 7.735999 2.876124 4.827038 6.652782 26 C 4.022975 4.375547 4.426774 11.337372 4.657841 27 C 4.395420 4.489948 5.188278 11.514709 4.783490 28 C 5.476091 5.062867 6.534212 12.830043 5.627217 29 C 6.166132 5.513874 7.205032 13.913372 6.297109 30 C 5.907424 5.417123 6.681961 13.776644 6.201885 31 C 4.903007 4.865851 5.356559 12.553364 5.429934 32 H 2.098294 2.150995 6.361580 9.625179 1.081061 33 H 3.229553 2.145934 6.159739 12.257686 3.146797 34 H 3.250227 5.039415 1.919909 8.150981 4.393039 35 H 5.092200 6.131663 3.316635 10.936946 6.147861 36 H 6.943862 8.962691 3.345274 7.701461 8.240464 37 H 6.912085 9.107225 4.065522 5.629614 8.111064 38 H 8.083057 10.306196 5.830624 3.487294 9.118457 39 H 6.613792 8.678280 4.894424 3.488333 7.476667 40 H 5.131907 7.228413 2.532325 5.639996 6.225997 41 H 4.190972 4.563783 4.939644 10.716500 4.592846 42 H 7.111481 6.237760 8.277654 14.915640 7.120072 43 H 6.700871 6.082241 7.437734 14.683267 6.966943 44 H 3.266071 3.955191 4.073721 10.944501 4.121088 45 H 2.527312 4.182735 2.756256 9.189022 3.751302 46 H 5.641315 6.969613 3.005546 9.657331 6.671877 47 H 6.641893 7.926193 3.474346 10.554258 7.748354 48 H 6.090506 6.952433 4.187101 11.338894 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391036 1.551714 0.000000 14 C 4.799095 2.544424 1.563222 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462666 2.976854 2.526394 1.506939 2.481672 17 C 7.239243 4.809203 4.825271 3.916772 4.665006 18 C 6.686495 4.391022 4.274990 3.672853 4.350975 19 C 10.358501 8.947671 8.922359 8.919757 9.277965 20 C 7.391775 5.362223 5.284862 4.937155 5.489384 21 C 8.368586 6.395466 6.521933 6.142969 6.775345 22 C 9.241006 7.469335 7.586053 7.340187 7.892911 23 C 9.242379 7.657997 7.620097 7.538598 7.942937 24 C 8.367750 6.821633 6.596142 6.599914 6.886207 25 C 7.400067 5.630683 5.345048 5.240329 5.575342 26 C 3.313184 2.515603 1.525463 2.537328 2.997995 27 C 3.738945 3.583960 2.536365 3.621035 3.662653 28 C 4.396510 4.719067 3.806066 4.763652 4.651898 29 C 4.696335 5.076561 4.348409 5.118540 5.091851 30 C 4.359012 4.386289 3.844260 4.417084 4.634196 31 C 3.668914 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221939 6.637962 7.639065 33 H 1.080374 2.860612 3.598112 4.874943 5.922523 34 H 4.402030 2.664046 1.930562 2.481867 3.077052 35 H 4.909896 2.738127 2.163832 1.091723 2.153310 36 H 8.162143 5.770348 5.884807 4.952558 5.661520 37 H 8.609108 6.547709 6.810615 6.305283 7.047591 38 H 10.072846 8.327298 8.545068 8.269010 8.869987 39 H 8.617745 7.278149 6.938086 7.076295 7.229306 40 H 6.859905 5.149637 4.633900 4.619291 4.804897 41 H 4.034885 3.830485 2.733434 3.865114 3.816596 42 H 5.526366 6.123515 5.431217 6.168413 6.054657 43 H 4.999467 5.062630 4.689744 5.088637 5.344959 44 H 2.720237 1.089659 2.184907 2.813061 4.225122 45 H 3.297623 1.089279 2.176735 2.737728 4.183443 46 H 6.079824 4.222639 2.784074 2.169349 1.091280 47 H 6.848237 4.710744 3.511995 2.171219 1.091845 48 H 5.884029 4.244480 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699668 0.000000 20 C 3.598323 2.533145 1.473565 4.226177 0.000000 21 C 4.717570 3.027132 2.500932 3.716510 1.399115 22 C 5.973061 4.402199 3.771728 2.451989 2.418993 23 C 6.320149 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933607 3.763197 2.452123 2.418947 25 C 4.161040 3.753901 2.487159 3.717371 1.398334 26 C 3.869693 6.254453 5.761906 10.288422 6.767350 27 C 4.877298 7.243263 6.561715 10.530340 7.377817 28 C 6.126836 8.530625 7.910379 11.865970 8.755135 29 C 6.576016 8.989338 8.553934 12.910057 9.549226 30 C 5.870152 8.219096 7.962904 12.722841 9.093086 31 C 4.531461 6.861654 6.611899 11.479220 7.764550 32 H 6.785743 7.984695 7.082823 8.880420 7.163866 33 H 5.739851 7.647302 7.230533 11.274133 8.085514 34 H 2.440580 4.189898 3.175294 7.094586 3.780702 35 H 2.120352 4.267123 4.331995 9.797950 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820229 2.742025 2.723898 4.581610 2.158310 38 H 6.858796 5.066141 4.644137 2.672964 3.401452 39 H 6.184496 5.870676 4.631905 2.673275 3.401501 40 H 3.784570 4.022167 2.686853 4.590147 2.148079 41 H 4.899745 7.145542 6.290547 9.775040 6.920310 42 H 7.639172 10.054606 9.629460 13.928019 10.619024 43 H 6.510930 8.775453 8.659522 13.611420 9.864670 44 H 3.387546 5.160650 5.010404 9.858777 6.122883 45 H 2.569599 3.956163 3.547214 8.105809 4.479160 46 H 2.769332 4.791454 4.198202 8.597426 5.102203 47 H 2.685129 4.464731 4.392203 9.448017 5.588167 48 H 3.436934 5.698745 5.407211 10.257801 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410212 2.784524 2.405872 1.384468 0.000000 26 C 8.031841 9.070840 9.025835 7.925213 6.718569 27 C 8.702374 9.609290 9.365989 8.151924 7.069583 28 C 10.082476 10.990704 10.724900 9.489883 8.430599 29 C 10.839079 11.846259 11.706693 10.527057 9.387244 30 C 10.316614 11.422699 11.445183 10.360489 9.132995 31 C 8.963097 10.091956 10.173918 9.140482 7.882344 32 H 7.932120 8.370638 8.093672 7.335623 6.839884 33 H 9.088264 10.046407 10.106994 9.216727 8.168230 34 H 5.105117 5.995809 5.839290 4.726774 3.539084 35 H 6.797045 8.065451 8.393844 7.543030 6.170827 36 H 2.929230 4.246293 5.260326 5.271280 4.275231 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263781 9.056452 8.681540 7.414565 6.433121 42 H 11.915792 12.912234 12.744284 11.544220 10.425860 43 H 11.040896 12.199063 12.305118 11.267101 10.007118 44 H 7.076800 8.229001 8.539925 7.771908 6.543418 45 H 5.409926 6.503088 6.797923 6.086185 4.904867 46 H 6.455311 7.445025 7.325369 6.172348 4.940683 47 H 6.782597 7.941492 8.097305 7.135751 5.821693 48 H 7.837352 8.942438 8.944977 7.838057 6.554911 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626284 5.613435 6.430341 7.190197 7.201183 33 H 3.165576 3.688795 4.093453 4.082959 3.606024 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762666 4.037391 4.989141 5.046241 4.094208 36 H 7.309000 8.318919 9.601054 10.029755 9.215693 37 H 8.331561 9.142571 10.508439 11.151125 10.504503 38 H 10.046139 10.630340 12.013503 12.839026 12.368981 39 H 8.149166 8.191922 9.477349 10.607094 10.581908 40 H 5.904961 6.139331 7.478293 8.484630 8.322822 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987992 4.920370 4.975490 4.040188 45 H 3.461002 4.488552 5.708031 6.129185 5.423440 46 H 3.319640 3.649065 4.727845 5.433578 5.217389 47 H 4.007876 4.724283 5.633887 5.957076 5.405069 48 H 2.671970 3.194761 3.927380 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466795 0.000000 33 H 3.108927 4.161388 0.000000 34 H 4.434594 5.023632 4.981204 0.000000 35 H 2.827907 7.126650 4.780179 3.483851 0.000000 36 H 7.860921 8.795619 8.574464 5.230547 5.211480 37 H 9.129079 8.393278 9.261718 5.632913 6.806450 38 H 11.022813 9.123362 10.880954 7.018021 8.931544 39 H 9.437708 7.382098 9.493382 5.012801 8.081810 40 H 7.130739 6.479251 7.590606 2.756765 5.632940 41 H 3.363415 5.279254 4.251982 3.182751 4.521277 42 H 3.383811 7.968555 4.847305 6.933355 6.052417 43 H 2.132497 7.986967 4.103277 6.554116 4.562708 44 H 2.800023 5.158785 2.677932 3.644735 2.561283 45 H 4.098953 4.602369 3.784031 2.559287 3.028784 46 H 4.242228 7.415057 6.259032 2.653804 3.060115 47 H 4.428845 8.596132 6.840326 3.881977 2.514162 48 H 3.069510 7.887964 5.750358 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708586 2.455974 0.000000 39 H 6.282694 4.951701 4.298197 0.000000 40 H 4.744376 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815249 10.099864 7.351933 5.456904 42 H 11.091022 12.233380 13.910190 11.583250 9.502989 43 H 9.723189 11.144971 13.113473 11.541352 9.239325 44 H 6.056313 7.087383 9.032852 8.286768 6.107734 45 H 4.864634 5.513180 7.318936 6.656036 4.598653 46 H 5.799005 6.885489 8.468991 6.399626 4.061934 47 H 5.351692 6.962997 8.869601 7.555456 5.164477 48 H 6.691904 8.110869 9.929658 8.105717 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478761 5.974598 4.513886 0.000000 45 H 4.571382 7.186945 6.069503 1.770132 0.000000 46 H 3.490847 6.387297 6.050752 4.763294 4.411551 47 H 4.893550 6.870187 5.983266 4.909124 4.829108 48 H 3.557948 5.131628 4.544970 4.417821 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511137180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000002 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2219 1099. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000193 0.000000709 0.000000186 2 9 0.000000265 0.000001122 0.000000674 3 9 -0.000000473 0.000000453 -0.000000005 4 8 -0.000000258 0.000000046 -0.000000054 5 7 0.000000637 -0.000000558 0.000000472 6 7 0.000000530 -0.000000303 0.000000140 7 7 0.000001418 -0.000000611 0.000000374 8 7 -0.000000126 -0.000000073 -0.000000109 9 7 -0.000000398 -0.000002180 -0.000001048 10 6 0.000000883 -0.000000749 0.000000394 11 6 0.000000844 0.000000024 0.000000636 12 6 0.000000485 0.000000214 0.000000424 13 6 0.000000213 0.000000507 0.000000112 14 6 -0.000000226 0.000000467 0.000000209 15 6 -0.000000507 0.000000822 -0.000000081 16 6 -0.000000521 0.000000620 -0.000000008 17 6 -0.000000097 0.000000260 0.000000104 18 6 -0.000000202 -0.000000042 -0.000000188 19 6 -0.000000635 -0.000001593 -0.000001191 20 6 -0.000000203 -0.000000527 -0.000000331 21 6 -0.000000029 -0.000000704 -0.000000263 22 6 0.000000095 -0.000001194 -0.000000585 23 6 -0.000000432 -0.000001322 -0.000000716 24 6 -0.000000526 -0.000001203 -0.000000574 25 6 -0.000000379 -0.000000816 -0.000000536 26 6 0.000000021 0.000000490 0.000000230 27 6 -0.000000304 0.000000433 0.000000114 28 6 -0.000000002 0.000000517 0.000000012 29 6 -0.000000080 0.000000969 0.000000397 30 6 0.000000112 0.000001150 0.000000516 31 6 0.000000317 0.000000840 0.000000511 32 1 0.000000951 -0.000001113 0.000000158 33 1 0.000000868 0.000000205 0.000000553 34 1 -0.000000128 -0.000000134 -0.000000193 35 1 -0.000000026 0.000000909 0.000000343 36 1 -0.000000030 0.000000233 0.000000077 37 1 0.000000030 -0.000000448 -0.000000170 38 1 -0.000000035 -0.000001205 -0.000000578 39 1 -0.000000689 -0.000001366 -0.000000934 40 1 -0.000000570 -0.000000619 -0.000000619 41 1 -0.000000271 0.000000093 -0.000000143 42 1 -0.000000049 0.000001109 0.000000385 43 1 0.000000274 0.000001425 0.000000716 44 1 0.000000690 0.000000452 0.000000647 45 1 0.000000593 0.000000042 0.000000271 46 1 -0.000000819 0.000000571 -0.000000289 47 1 -0.000000771 0.000001045 -0.000000070 48 1 -0.000000635 0.000001032 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002180 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 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= 7.14D-11 DEPred=-6.26D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.25327696D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 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0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00001 0.00001 1.89730 A17 1.85719 -0.00000 0.00000 -0.00001 -0.00001 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 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D102 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.842694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926435 6.673677 2 9 0 -1.989195 10.819252 2.821685 3 9 0 2.367812 9.375964 -0.054682 4 8 0 1.084456 8.418388 4.470086 5 7 0 1.125826 11.197556 5.089229 6 7 0 2.143334 10.918544 5.935446 7 7 0 2.702032 12.623196 4.566720 8 7 0 -0.492369 7.381516 6.489987 9 7 0 3.769351 4.254688 11.990045 10 6 0 3.060301 11.796708 5.583462 11 6 0 1.480113 12.213156 4.284121 12 6 0 -0.101821 10.427961 5.115949 13 6 0 -0.055078 9.191359 4.179760 14 6 0 -1.351211 8.339295 4.373914 15 6 0 -1.369010 7.117974 3.443995 16 6 0 -1.478382 7.879591 5.803376 17 6 0 -2.193864 7.228654 8.034176 18 6 0 -0.874551 7.012713 7.765493 19 6 0 2.985413 4.722483 11.278572 20 6 0 0.121006 6.429783 8.682256 21 6 0 -0.114471 6.371322 10.060173 22 6 0 0.818221 5.810010 10.914138 23 6 0 2.013893 5.301818 10.397216 24 6 0 2.264409 5.361834 9.023735 25 6 0 1.322464 5.922323 8.177955 26 6 0 0.069881 9.649344 2.730046 27 6 0 1.179052 9.294863 1.966311 28 6 0 1.283540 9.734263 0.658468 29 6 0 0.320776 10.524757 0.057935 30 6 0 -0.791026 10.885640 0.808391 31 6 0 -0.892839 10.445728 2.114718 32 1 0 4.018883 11.848102 6.080627 33 1 0 0.824990 12.618465 3.526660 34 1 0 0.912616 7.973326 5.323017 35 1 0 -2.207697 8.974833 4.140716 36 1 0 -2.744130 7.002858 8.934786 37 1 0 -1.027557 6.782089 10.475294 38 1 0 0.628885 5.770797 11.980387 39 1 0 3.191675 4.967639 8.624565 40 1 0 1.511218 5.963487 7.112504 41 1 0 1.954040 8.677397 2.399046 42 1 0 0.441160 10.847253 -0.969014 43 1 0 -1.579472 11.502607 0.394518 44 1 0 -0.929765 11.081045 4.841458 45 1 0 -0.239963 10.104697 6.146942 46 1 0 -0.486911 6.499188 3.616902 47 1 0 -2.260018 6.514176 3.627457 48 1 0 -1.377294 7.427934 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647800 4.234230 4.799738 0.000000 5 N 5.482040 3.871463 5.596477 2.847600 0.000000 6 N 5.977173 5.175245 6.189635 3.085334 1.352499 7 N 7.665671 5.320430 5.658054 4.506251 2.188582 8 N 2.551361 5.245470 7.415602 2.764322 4.375253 9 N 9.342020 12.661483 13.163101 9.005267 10.139669 10 C 7.254629 5.837829 6.174805 4.068983 2.084573 11 C 6.630344 4.014696 5.259551 3.819869 1.343564 12 C 4.117890 2.996487 5.825909 2.421317 1.449174 13 C 4.045195 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875226 2.438848 3.849290 15 C 3.697778 3.804123 5.594917 2.960309 5.057073 16 C 1.734565 4.218177 7.165835 2.938725 4.277943 17 C 1.718387 6.332799 9.531498 4.986541 5.953590 18 C 2.540037 6.338249 8.789369 4.083300 5.355073 19 C 8.187406 11.551461 12.266987 7.976768 9.148366 20 C 3.984808 7.620149 9.490111 4.756591 6.054020 21 C 4.699680 8.700251 10.839737 6.072641 7.038548 22 C 6.072287 9.922796 11.637537 6.957034 7.940393 23 C 6.758192 10.190950 11.223462 6.760749 7.982676 24 C 6.291554 9.292038 9.926811 5.609860 7.129681 25 C 4.977350 7.977257 8.988699 4.476078 6.116125 26 C 5.273587 2.369995 3.620764 2.360584 3.012926 27 C 6.427569 3.618454 2.346091 2.654439 3.657279 28 C 7.590283 4.070320 1.346331 4.037275 4.668805 29 C 7.835928 3.614001 2.350056 4.948441 5.139521 30 C 6.923993 2.343794 3.605867 4.797163 4.700764 31 C 5.610631 1.356952 4.059869 3.683418 3.672597 32 H 8.042928 6.912035 6.817589 4.792457 3.126637 33 H 6.810449 3.413766 5.071501 4.312543 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239718 35 H 2.847546 2.278040 6.220736 3.355054 4.117347 36 H 2.453639 7.246019 10.610095 6.049408 6.881886 37 H 4.423388 8.706386 11.363851 6.572716 7.289931 38 H 6.768911 10.780680 12.683217 7.976334 8.785484 39 H 7.115218 9.734280 9.769412 5.797218 7.455079 40 H 4.919303 7.364949 7.984192 3.631947 5.624736 41 H 6.569797 4.507247 2.584567 2.261077 3.778125 42 H 8.867531 4.502978 2.590885 5.991413 6.106864 43 H 7.360227 2.554601 4.506157 5.763608 5.426970 44 H 4.183800 2.295738 6.144389 3.359278 2.073745 45 H 3.538300 3.824622 6.766956 2.722053 2.044132 46 H 4.193666 4.642432 5.468621 2.623060 5.181055 47 H 3.433591 4.388198 6.569992 3.939740 5.961104 48 H 4.592885 3.472057 4.882116 3.366868 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432601 0.000000 9 N 9.149266 11.237296 7.628234 0.000000 10 C 1.317533 1.358382 5.739092 9.921145 0.000000 11 C 2.200626 1.319500 5.665799 11.311900 2.087752 12 C 2.439870 3.603096 3.364719 10.017408 3.477219 13 C 3.301305 4.419151 2.967137 9.999876 4.296954 14 C 4.615490 5.900657 2.476432 10.045378 5.733947 15 C 5.743537 6.938397 3.180569 10.374783 6.788716 16 C 4.729641 6.442590 1.300667 8.885578 5.999318 17 C 6.068875 8.068093 2.302819 7.749407 7.381014 18 C 5.264239 7.382520 1.381664 6.857067 6.567414 19 C 8.224917 10.370657 6.488140 1.157405 9.082100 20 C 5.637708 7.871320 2.467401 5.383580 6.858999 21 C 6.541276 8.786162 3.729548 4.825828 7.717184 22 C 7.255372 9.500419 4.874463 3.505107 8.323676 23 C 7.174382 9.384604 5.086544 2.591374 8.151736 24 C 6.358397 8.531346 4.254271 3.505655 7.340063 25 C 5.537590 7.736015 2.876126 4.827037 6.652810 26 C 4.023017 4.375544 4.426774 11.337371 4.657872 27 C 4.395476 4.489922 5.188274 11.514697 4.783525 28 C 5.476154 5.062854 6.534208 12.830028 5.627266 29 C 6.166191 5.513889 7.205029 13.913363 6.297166 30 C 5.907473 5.417157 6.681961 13.776644 6.201940 31 C 4.903047 4.865879 5.356561 12.553369 5.429977 32 H 2.098294 2.150995 6.361553 9.625145 1.081061 33 H 3.229553 2.145934 6.159738 12.257687 3.146797 34 H 3.250237 5.039373 1.919906 8.150979 4.393021 35 H 5.092203 6.131677 3.316637 10.936948 6.147869 36 H 6.943770 8.962638 3.345273 7.701459 8.240376 37 H 6.911948 9.107118 4.065515 5.629614 8.110919 38 H 8.082956 10.306103 5.830619 3.487292 9.118336 39 H 6.613899 8.678330 4.894426 3.488332 7.476748 40 H 5.132020 7.228470 2.532330 5.639996 6.226083 41 H 4.191026 4.563730 4.939638 10.716481 4.592866 42 H 7.111543 6.237778 8.277650 14.915628 7.120134 43 H 6.700917 6.082291 7.437736 14.683272 6.967003 44 H 3.266061 3.955207 4.073754 10.944548 4.121089 45 H 2.527288 4.182735 2.756284 9.189073 3.751288 46 H 5.641325 6.969576 3.005520 9.657281 6.671866 47 H 6.641896 7.926177 3.474326 10.554215 7.748348 48 H 6.090524 6.952416 4.187083 11.338854 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.391012 1.551714 0.000000 14 C 4.799089 2.544428 1.563224 0.000000 15 C 5.897812 3.918827 2.562555 1.535152 0.000000 16 C 5.462657 2.976855 2.526393 1.506938 2.481673 17 C 7.239219 4.809185 4.825261 3.916772 4.665018 18 C 6.686479 4.391026 4.274987 3.672850 4.350967 19 C 10.358497 8.947704 8.922363 8.919749 9.277929 20 C 7.391763 5.362240 5.284863 4.937151 5.489365 21 C 8.368543 6.395454 6.521916 6.142962 6.775335 22 C 9.240969 7.469333 7.586041 7.340180 7.892894 23 C 9.242373 7.658026 7.620101 7.538591 7.942905 24 C 8.367776 6.821691 6.596164 6.599910 6.886164 25 C 7.400094 5.630741 5.345071 5.240326 5.575301 26 C 3.313161 2.515603 1.525463 2.537328 2.997993 27 C 3.738892 3.583959 2.536365 3.621034 3.662651 28 C 4.396465 4.719065 3.806066 4.763652 4.651897 29 C 4.696317 5.076560 4.348408 5.118540 5.091851 30 C 4.359021 4.386288 3.844259 4.417084 4.634196 31 C 3.668926 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221947 6.637959 7.639065 33 H 1.080374 2.860617 3.598071 4.874934 5.922488 34 H 4.401990 2.664055 1.930563 2.481863 3.077039 35 H 4.909913 2.738133 2.163833 1.091722 2.153309 36 H 8.162115 5.770324 5.884795 4.952559 5.661536 37 H 8.609037 6.547667 6.810583 6.305274 7.047593 38 H 10.072790 8.327281 8.545047 8.269002 8.869975 39 H 8.617797 7.278229 6.938121 7.076292 7.229253 40 H 6.859963 5.149724 4.633944 4.619290 4.804842 41 H 4.034812 3.830483 2.733433 3.865113 3.816593 42 H 5.526350 6.123513 5.431216 6.168413 6.054658 43 H 4.999495 5.062630 4.689744 5.088637 5.344961 44 H 2.720260 1.089659 2.184910 2.813077 4.225135 45 H 3.297631 1.089279 2.176734 2.737725 4.183441 46 H 6.079786 4.222640 2.784075 2.169350 1.091280 47 H 6.848223 4.710746 3.511995 2.171218 1.091845 48 H 5.884006 4.244480 2.834341 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761901 10.288420 6.767348 27 C 4.877296 7.243257 6.561707 10.530328 7.377808 28 C 6.126834 8.530620 7.910372 11.865956 8.755126 29 C 6.576014 8.989334 8.553929 12.910048 9.549221 30 C 5.870150 8.219091 7.962901 12.722840 9.093085 31 C 4.531459 6.861648 6.611897 11.479224 7.764551 32 H 6.785710 7.984603 7.082758 8.880380 7.163805 33 H 5.739851 7.647303 7.230532 11.274134 8.085514 34 H 2.440575 4.189885 3.175285 7.094582 3.780695 35 H 2.120352 4.267126 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022158 2.686850 4.590148 2.148078 41 H 4.899743 7.145534 6.290537 9.775022 6.920297 42 H 7.639171 10.054603 9.629455 13.928007 10.619018 43 H 6.510929 8.775450 8.659522 13.611424 9.864672 44 H 3.387561 5.160650 5.010424 9.858821 6.122914 45 H 2.569594 3.956135 3.547220 8.105856 4.479186 46 H 2.769332 4.791463 4.198188 8.597378 5.102175 47 H 2.685133 4.464754 4.392198 9.447977 5.588147 48 H 3.436934 5.698756 5.407203 10.257763 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070825 9.025834 7.925227 6.718584 27 C 8.702350 9.609267 9.365977 8.151929 7.069591 28 C 10.082453 10.990680 10.724887 9.489885 8.430604 29 C 10.839059 11.846241 11.706684 10.527062 9.387251 30 C 10.316601 11.422688 11.445182 10.360501 9.133007 31 C 8.963085 10.091947 10.173921 9.140498 7.882360 32 H 7.931993 8.370521 8.093625 7.335648 6.839906 33 H 9.088244 10.046389 10.106995 9.216748 8.168252 34 H 5.105092 5.995788 5.839286 4.726790 3.539104 35 H 6.797046 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155137 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263751 9.056422 8.681523 7.414566 6.433126 42 H 11.915773 12.912215 12.744274 11.544223 10.425866 43 H 11.040887 12.199057 12.305121 11.267115 10.007132 44 H 7.076805 8.229016 8.539966 7.771972 6.543482 45 H 5.409918 6.503095 6.797966 6.086260 4.904941 46 H 6.455293 7.444998 7.325325 6.172291 4.940629 47 H 6.782596 7.941481 8.097269 7.135695 5.821641 48 H 7.837340 8.942419 8.944943 7.838014 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626326 5.613489 6.430413 7.190274 7.201251 33 H 3.165511 3.688682 4.093338 4.082878 3.605991 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308991 8.318911 9.601049 10.029750 9.215688 37 H 8.331530 9.142535 10.508404 11.151095 10.504479 38 H 10.046115 10.630308 12.013471 12.839000 12.368963 39 H 8.149192 8.191940 9.477362 10.607109 10.581929 40 H 5.904993 6.139357 7.478313 8.484650 8.322845 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987985 4.920361 4.975480 4.040181 45 H 3.461001 4.488553 5.708032 6.129183 5.423436 46 H 3.319641 3.649066 4.727847 5.433581 5.217392 47 H 4.007874 4.724280 5.633885 5.957074 5.405068 48 H 2.671966 3.194756 3.927377 4.236564 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466846 0.000000 33 H 3.108907 4.161389 0.000000 34 H 4.434594 5.023619 4.981153 0.000000 35 H 2.827906 7.126656 4.780199 3.483849 0.000000 36 H 7.860914 8.795508 8.574467 5.230533 5.211483 37 H 9.129054 8.393101 9.261681 5.632874 6.806447 38 H 11.022797 9.123206 10.880924 7.017992 8.931544 39 H 9.437734 7.382186 9.493418 5.012832 8.081814 40 H 7.130767 6.479341 7.590647 2.756818 5.632944 41 H 3.363415 5.279297 4.251856 3.182748 4.521276 42 H 3.383811 7.968641 4.847226 6.933353 6.052416 43 H 2.132497 7.987038 4.103278 6.554115 4.562708 44 H 2.800019 5.158782 2.677970 3.644747 2.561303 45 H 4.098949 4.602351 3.784050 2.559303 3.028780 46 H 4.242229 7.415052 6.258976 2.653788 3.060115 47 H 4.428843 8.596127 6.840305 3.881965 2.514161 48 H 3.069508 7.887979 5.750314 3.754776 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950951 2.470218 0.000000 41 H 8.221483 8.815208 10.099825 7.351948 5.456931 42 H 11.091019 12.233351 13.910163 11.583262 9.503007 43 H 9.723185 11.144951 13.113460 11.541374 9.239348 44 H 6.056307 7.087361 9.032852 8.286851 6.107818 45 H 4.864599 5.513135 7.318925 6.656134 4.598757 46 H 5.799018 6.885483 8.468969 6.399557 4.061863 47 H 5.351721 6.963017 8.869601 7.555384 5.164401 48 H 6.691920 8.110868 9.929644 8.105664 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513880 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490847 6.387300 6.050755 4.763304 4.411551 47 H 4.893547 6.870186 5.983266 4.909140 4.829106 48 H 3.557942 5.131628 4.544971 4.417830 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521502837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000010 0.000021 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 0.000000681 0.000000333 2 9 0.000000426 0.000001115 0.000000641 3 9 -0.000000157 0.000000339 -0.000000208 4 8 0.000000022 -0.000000215 -0.000000150 5 7 0.000000824 0.000000204 0.000000464 6 7 0.000000837 -0.000000712 0.000000295 7 7 0.000000822 -0.000000118 0.000000723 8 7 -0.000000378 0.000000283 -0.000000334 9 7 -0.000000477 -0.000002062 -0.000001171 10 6 0.000000957 -0.000001048 0.000000073 11 6 0.000000713 -0.000000568 0.000000286 12 6 0.000000582 0.000000169 0.000000342 13 6 -0.000000219 0.000000246 0.000000198 14 6 -0.000000051 0.000000910 0.000000165 15 6 -0.000000800 0.000000832 -0.000000042 16 6 0.000000353 0.000000220 0.000000138 17 6 -0.000000077 0.000000300 -0.000000060 18 6 -0.000000236 -0.000000193 0.000000212 19 6 -0.000000444 -0.000001843 -0.000000896 20 6 -0.000000249 -0.000000452 -0.000000474 21 6 -0.000000137 -0.000000708 -0.000000276 22 6 -0.000000291 -0.000001029 -0.000000533 23 6 -0.000000222 -0.000001375 -0.000000744 24 6 -0.000000500 -0.000001144 -0.000000831 25 6 -0.000000358 -0.000000731 -0.000000597 26 6 0.000000022 0.000000643 0.000000197 27 6 -0.000000055 0.000000345 0.000000018 28 6 -0.000000480 0.000000669 0.000000327 29 6 0.000000039 0.000000961 0.000000230 30 6 0.000000151 0.000001123 0.000000607 31 6 0.000000130 0.000000964 0.000000445 32 1 0.000001037 -0.000001126 0.000000221 33 1 0.000000995 0.000000241 0.000000726 34 1 -0.000000205 -0.000000121 -0.000000154 35 1 0.000000006 0.000000987 0.000000390 36 1 -0.000000063 0.000000269 0.000000064 37 1 0.000000091 -0.000000555 -0.000000131 38 1 -0.000000085 -0.000001233 -0.000000486 39 1 -0.000000619 -0.000001346 -0.000000970 40 1 -0.000000488 -0.000000647 -0.000000556 41 1 -0.000000321 0.000000108 -0.000000180 42 1 -0.000000070 0.000001103 0.000000410 43 1 0.000000260 0.000001429 0.000000754 44 1 0.000000610 0.000000444 0.000000504 45 1 0.000000382 0.000000085 0.000000390 46 1 -0.000000688 0.000000539 -0.000000238 47 1 -0.000000720 0.000001049 -0.000000080 48 1 -0.000000643 0.000000971 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000072 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.27D-11 DEPred=-5.84D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.60171789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58474 0.41526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.624907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926420 6.673671 2 9 0 -1.989185 10.819262 2.821694 3 9 0 2.367806 9.375955 -0.054689 4 8 0 1.084456 8.418373 4.470079 5 7 0 1.125836 11.197550 5.089225 6 7 0 2.143361 10.918524 5.935416 7 7 0 2.702025 12.623208 4.566718 8 7 0 -0.492369 7.381519 6.489989 9 7 0 3.769351 4.254705 11.990057 10 6 0 3.060318 11.796699 5.583434 11 6 0 1.480104 12.213168 4.284130 12 6 0 -0.101809 10.427953 5.115951 13 6 0 -0.055075 9.191354 4.179759 14 6 0 -1.351212 8.339298 4.373915 15 6 0 -1.369022 7.117979 3.443993 16 6 0 -1.478382 7.879590 5.803377 17 6 0 -2.193869 7.228640 8.034171 18 6 0 -0.874554 7.012709 7.765493 19 6 0 2.985412 4.722496 11.278582 20 6 0 0.121003 6.429783 8.682258 21 6 0 -0.114486 6.371300 10.060172 22 6 0 0.818206 5.809993 10.914139 23 6 0 2.013891 5.301827 10.397224 24 6 0 2.264420 5.361864 9.023746 25 6 0 1.322475 5.922348 8.177963 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179050 9.294856 1.966307 28 6 0 1.283537 9.734258 0.658465 29 6 0 0.320776 10.524759 0.057937 30 6 0 -0.791022 10.885647 0.808397 31 6 0 -0.892833 10.445732 2.114722 32 1 0 4.018909 11.848087 6.080582 33 1 0 0.824965 12.618490 3.526691 34 1 0 0.912617 7.973317 5.323014 35 1 0 -2.207694 8.974842 4.140723 36 1 0 -2.744137 7.002838 8.934778 37 1 0 -1.027583 6.782047 10.475290 38 1 0 0.628860 5.770764 11.980386 39 1 0 3.191697 4.967688 8.624580 40 1 0 1.511239 5.963527 7.112515 41 1 0 1.954037 8.677385 2.399038 42 1 0 0.441159 10.847256 -0.969013 43 1 0 -1.579466 11.502619 0.394528 44 1 0 -0.929755 11.081038 4.841466 45 1 0 -0.239948 10.104687 6.146944 46 1 0 -0.486926 6.499187 3.616894 47 1 0 -2.260033 6.514186 3.627458 48 1 0 -1.377310 7.427941 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917742 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482056 3.871454 5.596476 2.847609 0.000000 6 N 5.977201 5.175235 6.189609 3.085328 1.352499 7 N 7.665686 5.320412 5.658071 4.506275 2.188582 8 N 2.551362 5.245467 7.415604 2.764322 4.375251 9 N 9.342021 12.661478 13.163109 9.005268 10.139662 10 C 7.254654 5.837814 6.174788 4.068990 2.084573 11 C 6.630352 4.014681 5.259577 3.819893 1.343563 12 C 4.117903 2.996486 5.825910 2.421319 1.449174 13 C 4.045201 2.869705 4.882108 1.407236 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697767 3.804123 5.594919 2.960309 5.057074 16 C 1.734565 4.218178 7.165836 2.938725 4.277946 17 C 1.718386 6.332802 9.531501 4.986545 5.953604 18 C 2.540037 6.338249 8.789373 4.083303 5.355078 19 C 8.187407 11.551455 12.266995 7.976769 9.148360 20 C 3.984808 7.620146 9.490116 4.756593 6.054021 21 C 4.699680 8.700254 10.839748 6.072652 7.038565 22 C 6.072287 9.922797 11.637549 6.957043 7.940405 23 C 6.758193 10.190945 11.223469 6.760751 7.982672 24 C 6.291555 9.292029 9.926812 5.609852 7.129661 25 C 4.977351 7.977248 8.988698 4.476069 6.116104 26 C 5.273591 2.369995 3.620765 2.360584 3.012923 27 C 6.427571 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037275 4.668803 29 C 7.835930 3.614001 2.350057 4.948441 5.139516 30 C 6.923996 2.343793 3.605867 4.797163 4.700757 31 C 5.610635 1.356952 4.059869 3.683418 3.672590 32 H 8.042957 6.912020 6.817561 4.792460 3.126637 33 H 6.810448 3.413749 5.071556 4.312575 2.133332 34 H 4.118743 4.772469 5.744968 0.977292 3.239721 35 H 2.847546 2.278040 6.220737 3.355054 4.117343 36 H 2.453638 7.246023 10.610098 6.049413 6.881902 37 H 4.423387 8.706395 11.363867 6.572733 7.289964 38 H 6.768910 10.780684 12.683232 7.976347 8.785505 39 H 7.115220 9.734266 9.769408 5.797204 7.455045 40 H 4.919306 7.364936 7.984184 3.631925 5.624698 41 H 6.569799 4.507247 2.584567 2.261077 3.778128 42 H 8.867533 4.502978 2.590885 5.991413 6.106859 43 H 7.360230 2.554600 4.506157 5.763608 5.426961 44 H 4.183808 2.295735 6.144392 3.359279 2.073744 45 H 3.538318 3.824623 6.766956 2.722054 2.044134 46 H 4.193656 4.642431 5.468621 2.623059 5.181058 47 H 3.433573 4.388199 6.569994 3.939740 5.961105 48 H 4.592874 3.472057 4.882120 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432607 0.000000 9 N 9.149262 11.237303 7.628234 0.000000 10 C 1.317533 1.358382 5.739098 9.921150 0.000000 11 C 2.200627 1.319500 5.665800 11.311900 2.087752 12 C 2.439872 3.603095 3.364710 10.017394 3.477220 13 C 3.301298 4.419159 2.967135 9.999874 4.296953 14 C 4.615488 5.900660 2.476433 10.045380 5.733947 15 C 5.743533 6.938407 3.180576 10.374797 6.788717 16 C 4.729649 6.442597 1.300667 8.885578 5.999327 17 C 6.068903 8.068109 2.302819 7.749408 7.381041 18 C 5.264255 7.382533 1.381664 6.857068 6.567432 19 C 8.224915 10.370665 6.488141 1.157405 9.082108 20 C 5.637718 7.871332 2.467401 5.383580 6.859014 21 C 6.541309 8.786190 3.729550 4.825828 7.717222 22 C 7.255399 9.500445 4.874465 3.505107 8.323710 23 C 7.174383 9.384613 5.086545 2.591374 8.151746 24 C 6.358373 8.531338 4.254270 3.505655 7.340048 25 C 5.537567 7.736006 2.876125 4.827037 6.652796 26 C 4.023000 4.375547 4.426774 11.337370 4.657860 27 C 4.395454 4.489935 5.188275 11.514701 4.783512 28 C 5.476129 5.062863 6.534210 12.830033 5.627249 29 C 6.166168 5.513887 7.205030 13.913365 6.297145 30 C 5.907454 5.417146 6.681961 13.776644 6.201920 31 C 4.903031 4.865870 5.356560 12.553367 5.429961 32 H 2.098294 2.150995 6.361562 9.625156 1.081061 33 H 3.229553 2.145934 6.159738 12.257686 3.146797 34 H 3.250232 5.039390 1.919907 8.150979 4.393027 35 H 5.092201 6.131672 3.316636 10.936947 6.147865 36 H 6.943804 8.962656 3.345273 7.701461 8.240408 37 H 6.912002 9.107160 4.065518 5.629614 8.110976 38 H 8.082995 10.306139 5.830621 3.487293 9.118382 39 H 6.613853 8.678307 4.894425 3.488332 7.476712 40 H 5.131972 7.228445 2.532328 5.639996 6.226045 41 H 4.191004 4.563754 4.939640 10.716487 4.592859 42 H 7.111520 6.237775 8.277652 14.915632 7.120112 43 H 6.700900 6.082274 7.437735 14.683269 6.966981 44 H 3.266065 3.955200 4.073742 10.944531 4.121088 45 H 2.527298 4.182735 2.756273 9.189055 3.751294 46 H 5.641320 6.969592 3.005530 9.657300 6.671870 47 H 6.641894 7.926184 3.474334 10.554231 7.748350 48 H 6.090517 6.952425 4.187090 11.338869 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897821 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506938 2.481673 17 C 7.239227 4.809192 4.825265 3.916772 4.665013 18 C 6.686484 4.391024 4.274988 3.672852 4.350970 19 C 10.358497 8.947691 8.922361 8.919752 9.277942 20 C 7.391767 5.362233 5.284862 4.937153 5.489372 21 C 8.368559 6.395460 6.521923 6.142965 6.775339 22 C 9.240984 7.469335 7.586046 7.340183 7.892901 23 C 9.242374 7.658015 7.620099 7.538594 7.942917 24 C 8.367764 6.821668 6.596155 6.599911 6.886181 25 C 7.400081 5.630717 5.345061 5.240327 5.575317 26 C 3.313171 2.515603 1.525463 2.537328 2.997994 27 C 3.738914 3.583960 2.536365 3.621035 3.662653 28 C 4.396485 4.719066 3.806066 4.763653 4.651898 29 C 4.696326 5.076560 4.348408 5.118540 5.091851 30 C 4.359019 4.386288 3.844260 4.417084 4.634196 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639066 33 H 1.080374 2.860614 3.598088 4.874938 5.922503 34 H 4.402006 2.664052 1.930563 2.481864 3.077044 35 H 4.909906 2.738130 2.163833 1.091722 2.153310 36 H 8.162125 5.770333 5.884799 4.952559 5.661530 37 H 8.609066 6.547686 6.810597 6.305278 7.047592 38 H 10.072812 8.327290 8.545056 8.269005 8.869979 39 H 8.617774 7.278197 6.938106 7.076293 7.229273 40 H 6.859937 5.149688 4.633925 4.619290 4.804864 41 H 4.034841 3.830484 2.733434 3.865114 3.816595 42 H 5.526358 6.123514 5.431217 6.168414 6.054658 43 H 4.999486 5.062630 4.689744 5.088637 5.344960 44 H 2.720250 1.089659 2.184909 2.813071 4.225129 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079801 4.222639 2.784075 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288420 6.767348 27 C 4.877297 7.243259 6.561710 10.530332 7.377812 28 C 6.126835 8.530622 7.910375 11.865961 8.755130 29 C 6.576015 8.989336 8.553931 12.910051 9.549223 30 C 5.870151 8.219093 7.962902 12.722840 9.093086 31 C 4.531460 6.861651 6.611898 11.479222 7.764550 32 H 6.785722 7.984636 7.082781 8.880393 7.163826 33 H 5.739851 7.647302 7.230532 11.274133 8.085513 34 H 2.440576 4.189890 3.175288 7.094583 3.780697 35 H 2.120352 4.267125 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742030 2.723898 4.581611 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686851 4.590148 2.148079 41 H 4.899744 7.145537 6.290541 9.775028 6.920301 42 H 7.639171 10.054605 9.629457 13.928011 10.619020 43 H 6.510930 8.775451 8.659522 13.611422 9.864671 44 H 3.387556 5.160651 5.010417 9.858805 6.122903 45 H 2.569595 3.956145 3.547218 8.105839 4.479176 46 H 2.769332 4.791460 4.198194 8.597396 5.102186 47 H 2.685131 4.464745 4.392199 9.447992 5.588154 48 H 3.436934 5.698752 5.407206 10.257778 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070831 9.025834 7.925221 6.718577 27 C 8.702360 9.609276 9.365981 8.151926 7.069587 28 C 10.082462 10.990689 10.724891 9.489883 8.430601 29 C 10.839068 11.846248 11.706687 10.527059 9.387248 30 C 10.316607 11.422693 11.445182 10.360495 9.133002 31 C 8.963091 10.091951 10.173920 9.140491 7.882353 32 H 7.932041 8.370565 8.093641 7.335635 6.839894 33 H 9.088252 10.046396 10.106994 9.216739 8.168242 34 H 5.105102 5.995796 5.839287 4.726783 3.539095 35 H 6.797046 8.065452 8.393845 7.543032 6.170829 36 H 2.929235 4.246297 5.260326 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263763 9.056434 8.681529 7.414564 6.433123 42 H 11.915781 12.912223 12.744278 11.544221 10.425863 43 H 11.040891 12.199060 12.305120 11.267109 10.007125 44 H 7.076806 8.229012 8.539952 7.771948 6.543457 45 H 5.409923 6.503094 6.797951 6.086232 4.904912 46 H 6.455300 7.445008 7.325342 6.172314 4.940650 47 H 6.782596 7.941485 8.097283 7.135717 5.821661 48 H 7.837345 8.942426 8.944956 7.838031 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626311 5.613470 6.430387 7.190246 7.201226 33 H 3.165538 3.688728 4.093385 4.082912 3.606006 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037391 4.989141 5.046241 4.094207 36 H 7.308995 8.318914 9.601051 10.029753 9.215690 37 H 8.331543 9.142550 10.508419 11.151108 10.504490 38 H 10.046125 10.630321 12.013484 12.839011 12.368971 39 H 8.149180 8.191931 9.477355 10.607102 10.581919 40 H 5.904979 6.139345 7.478304 8.484640 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920363 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649066 4.727846 5.433580 5.217390 47 H 4.007875 4.724282 5.633886 5.957076 5.405069 48 H 2.671968 3.194760 3.927379 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466827 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023624 4.981174 0.000000 35 H 2.827907 7.126653 4.780191 3.483850 0.000000 36 H 7.860917 8.795548 8.574465 5.230538 5.211481 37 H 9.129065 8.393170 9.261697 5.632890 6.806449 38 H 11.022804 9.123266 10.880937 7.018003 8.931544 39 H 9.437723 7.382148 9.493401 5.012819 8.081812 40 H 7.130755 6.479301 7.590629 2.756795 5.632942 41 H 3.363415 5.279282 4.251907 3.182750 4.521277 42 H 3.383811 7.968610 4.847260 6.933354 6.052417 43 H 2.132497 7.987012 4.103279 6.554115 4.562708 44 H 2.800019 5.158783 2.677954 3.644743 2.561295 45 H 4.098950 4.602359 3.784042 2.559298 3.028779 46 H 4.242228 7.415055 6.258999 2.653794 3.060115 47 H 4.428844 8.596129 6.840314 3.881969 2.514162 48 H 3.069509 7.887975 5.750333 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744369 4.292301 4.950951 2.470217 0.000000 41 H 8.221486 8.815225 10.099840 7.351940 5.456918 42 H 11.091020 12.233363 13.910174 11.583256 9.502998 43 H 9.723187 11.144960 13.113466 11.541364 9.239337 44 H 6.056311 7.087373 9.032855 8.286818 6.107784 45 H 4.864612 5.513155 7.318932 6.656097 4.598716 46 H 5.799013 6.885485 8.468977 6.399584 4.061892 47 H 5.351709 6.963009 8.869600 7.555412 5.164431 48 H 6.691914 8.110868 9.929649 8.105684 5.719901 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974589 4.513880 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490847 6.387299 6.050754 4.763300 4.411551 47 H 4.893550 6.870188 5.983266 4.909134 4.829106 48 H 3.557946 5.131629 4.544971 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517528882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2808 2689. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000198 0.000000777 0.000000290 2 9 0.000000299 0.000001131 0.000000678 3 9 -0.000000347 0.000000410 -0.000000070 4 8 -0.000000089 -0.000000061 -0.000000144 5 7 0.000000534 -0.000000435 0.000000337 6 7 0.000000782 -0.000000397 0.000000547 7 7 0.000001246 -0.000000806 0.000000499 8 7 -0.000000283 -0.000000020 0.000000026 9 7 -0.000000352 -0.000002192 -0.000001024 10 6 0.000000885 -0.000000575 0.000000077 11 6 0.000000975 0.000000148 0.000000534 12 6 0.000000439 0.000000112 0.000000357 13 6 0.000000044 0.000000354 0.000000207 14 6 -0.000000165 0.000000666 0.000000069 15 6 -0.000000641 0.000000803 -0.000000084 16 6 0.000000055 0.000000345 0.000000185 17 6 0.000000054 0.000000246 0.000000036 18 6 -0.000000139 -0.000000030 -0.000000248 19 6 -0.000000746 -0.000001569 -0.000001249 20 6 -0.000000269 -0.000000478 -0.000000445 21 6 -0.000000065 -0.000000675 -0.000000314 22 6 0.000000005 -0.000001132 -0.000000552 23 6 -0.000000268 -0.000001398 -0.000000635 24 6 -0.000000546 -0.000001204 -0.000000653 25 6 -0.000000428 -0.000000779 -0.000000552 26 6 0.000000027 0.000000546 0.000000259 27 6 -0.000000111 0.000000386 0.000000005 28 6 -0.000000258 0.000000626 0.000000114 29 6 -0.000000008 0.000000941 0.000000370 30 6 0.000000174 0.000001126 0.000000492 31 6 0.000000171 0.000000941 0.000000414 32 1 0.000000916 -0.000001140 0.000000184 33 1 0.000000896 0.000000179 0.000000594 34 1 -0.000000188 -0.000000148 -0.000000135 35 1 -0.000000039 0.000000968 0.000000365 36 1 -0.000000063 0.000000263 0.000000074 37 1 0.000000065 -0.000000458 -0.000000142 38 1 -0.000000055 -0.000001178 -0.000000541 39 1 -0.000000678 -0.000001390 -0.000000965 40 1 -0.000000545 -0.000000664 -0.000000567 41 1 -0.000000283 0.000000099 -0.000000142 42 1 -0.000000064 0.000001101 0.000000415 43 1 0.000000263 0.000001412 0.000000740 44 1 0.000000644 0.000000467 0.000000579 45 1 0.000000506 0.000000058 0.000000347 46 1 -0.000000755 0.000000561 -0.000000256 47 1 -0.000000754 0.000001052 -0.000000069 48 1 -0.000000641 0.000001014 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000093 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= -2.82D-11 DEPred=-2.62D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.92736953D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37520 0.62480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 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2.61191 -0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11323 0.00000 -0.00000 0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 -0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85718 -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 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.332215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926432 6.673676 2 9 0 -1.989192 10.819254 2.821686 3 9 0 2.367812 9.375960 -0.054684 4 8 0 1.084456 8.418382 4.470084 5 7 0 1.125828 11.197555 5.089227 6 7 0 2.143342 10.918539 5.935436 7 7 0 2.702027 12.623204 4.566721 8 7 0 -0.492368 7.381518 6.489988 9 7 0 3.769351 4.254689 11.990046 10 6 0 3.060305 11.796708 5.583453 11 6 0 1.480109 12.213161 4.284123 12 6 0 -0.101818 10.427959 5.115949 13 6 0 -0.055077 9.191357 4.179760 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369015 7.117976 3.443996 16 6 0 -1.478381 7.879592 5.803377 17 6 0 -2.193865 7.228652 8.034176 18 6 0 -0.874552 7.012713 7.765494 19 6 0 2.985412 4.722484 11.278574 20 6 0 0.121005 6.429784 8.682257 21 6 0 -0.114475 6.371314 10.060173 22 6 0 0.818216 5.810002 10.914138 23 6 0 2.013892 5.301819 10.397218 24 6 0 2.264413 5.361843 9.023738 25 6 0 1.322468 5.922331 8.177957 26 6 0 0.069883 9.649343 2.730045 27 6 0 1.179052 9.294860 1.966310 28 6 0 1.283541 9.734260 0.658467 29 6 0 0.320778 10.524756 0.057935 30 6 0 -0.791023 10.885640 0.808392 31 6 0 -0.892837 10.445728 2.114718 32 1 0 4.018889 11.848101 6.080613 33 1 0 0.824980 12.618474 3.526669 34 1 0 0.912616 7.973323 5.323017 35 1 0 -2.207696 8.974837 4.140719 36 1 0 -2.744131 7.002855 8.934785 37 1 0 -1.027565 6.782075 10.475293 38 1 0 0.628877 5.770783 11.980387 39 1 0 3.191682 4.967653 8.624569 40 1 0 1.511225 5.963501 7.112508 41 1 0 1.954040 8.677393 2.399044 42 1 0 0.441161 10.847252 -0.969014 43 1 0 -1.579469 11.502609 0.394520 44 1 0 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6.332800 9.531500 4.986542 5.953593 18 C 2.540037 6.338250 8.789371 4.083300 5.355074 19 C 8.187407 11.551460 12.266988 7.976768 9.148367 20 C 3.984808 7.620149 9.490112 4.756591 6.054021 21 C 4.699681 8.700254 10.839741 6.072645 7.038555 22 C 6.072287 9.922798 11.637541 6.957037 7.940399 23 C 6.758193 10.190950 11.223464 6.760750 7.982677 24 C 6.291555 9.292036 9.926811 5.609857 7.129676 25 C 4.977350 7.977254 8.988697 4.476075 6.116119 26 C 5.273589 2.369995 3.620765 2.360585 3.012926 27 C 6.427570 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037275 4.668805 29 C 7.835930 3.614001 2.350057 4.948442 5.139520 30 C 6.923995 2.343793 3.605867 4.797163 4.700762 31 C 5.610633 1.356952 4.059869 3.683418 3.672595 32 H 8.042936 6.912030 6.817581 4.792460 3.126637 33 H 6.810447 3.413760 5.071520 4.312555 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239720 35 H 2.847546 2.278040 6.220738 3.355054 4.117344 36 H 2.453638 7.246020 10.610097 6.049409 6.881890 37 H 4.423388 8.706391 11.363857 6.572722 7.289944 38 H 6.768911 10.780683 12.683222 7.976338 8.785493 39 H 7.115219 9.734276 9.769409 5.797212 7.455070 40 H 4.919304 7.364944 7.984188 3.631939 5.624724 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106863 43 H 7.360228 2.554600 4.506157 5.763608 5.426967 44 H 4.183803 2.295735 6.144388 3.359278 2.073744 45 H 3.538303 3.824621 6.766956 2.722055 2.044133 46 H 4.193663 4.642430 5.468622 2.623060 5.181056 47 H 3.433584 4.388198 6.569995 3.939740 5.961104 48 H 4.592881 3.472056 4.882121 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432603 0.000000 9 N 9.149268 11.237303 7.628234 0.000000 10 C 1.317533 1.358382 5.739094 9.921151 0.000000 11 C 2.200627 1.319500 5.665799 11.311903 2.087752 12 C 2.439871 3.603095 3.364716 10.017406 3.477219 13 C 3.301303 4.419155 2.967137 9.999876 4.296954 14 C 4.615489 5.900658 2.476432 10.045379 5.733947 15 C 5.743535 6.938402 3.180571 10.374787 6.788717 16 C 4.729643 6.442591 1.300667 8.885578 5.999320 17 C 6.068883 8.068097 2.302819 7.749407 7.381022 18 C 5.264244 7.382524 1.381664 6.857067 6.567420 19 C 8.224920 10.370663 6.488141 1.157405 9.082107 20 C 5.637712 7.871325 2.467401 5.383580 6.859005 21 C 6.541288 8.786172 3.729549 4.825828 7.717198 22 C 7.255383 9.500429 4.874464 3.505107 8.323690 23 C 7.174385 9.384610 5.086545 2.591374 8.151742 24 C 6.358391 8.531346 4.254270 3.505655 7.340061 25 C 5.537583 7.736014 2.876125 4.827037 6.652807 26 C 4.023011 4.375547 4.426774 11.337371 4.657868 27 C 4.395469 4.489928 5.188274 11.514698 4.783521 28 C 5.476145 5.062859 6.534209 12.830029 5.627261 29 C 6.166183 5.513890 7.205030 13.913363 6.297160 30 C 5.907467 5.417155 6.681961 13.776644 6.201934 31 C 4.903041 4.865877 5.356561 12.553369 5.429972 32 H 2.098294 2.150995 6.361556 9.625153 1.081061 33 H 3.229553 2.145934 6.159738 12.257690 3.146797 34 H 3.250237 5.039381 1.919906 8.150979 4.393025 35 H 5.092201 6.131674 3.316637 10.936948 6.147867 36 H 6.943779 8.962641 3.345273 7.701460 8.240384 37 H 6.911968 9.107133 4.065517 5.629614 8.110939 38 H 8.082971 10.306117 5.830620 3.487293 9.118353 39 H 6.613886 8.678326 4.894425 3.488332 7.476739 40 H 5.132005 7.228463 2.532329 5.639996 6.226072 41 H 4.191018 4.563741 4.939639 10.716482 4.592865 42 H 7.111535 6.237779 8.277651 14.915629 7.120127 43 H 6.700911 6.082286 7.437736 14.683271 6.966996 44 H 3.266063 3.955203 4.073752 10.944546 4.121088 45 H 2.527293 4.182735 2.756282 9.189071 3.751291 46 H 5.641323 6.969583 3.005523 9.657286 6.671868 47 H 6.641895 7.926180 3.474328 10.554218 7.748349 48 H 6.090523 6.952422 4.187086 11.338858 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391015 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897815 3.918826 2.562555 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239220 4.809186 4.825262 3.916772 4.665016 18 C 6.686481 4.391026 4.274988 3.672851 4.350968 19 C 10.358500 8.947703 8.922363 8.919750 9.277932 20 C 7.391765 5.362239 5.284863 4.937152 5.489367 21 C 8.368550 6.395458 6.521919 6.142963 6.775336 22 C 9.240976 7.469336 7.586044 7.340181 7.892896 23 C 9.242375 7.658025 7.620101 7.538592 7.942908 24 C 8.367774 6.821685 6.596161 6.599910 6.886169 25 C 7.400090 5.630734 5.345068 5.240326 5.575306 26 C 3.313165 2.515603 1.525463 2.537328 2.997994 27 C 3.738900 3.583959 2.536365 3.621035 3.662653 28 C 4.396472 4.719065 3.806066 4.763653 4.651899 29 C 4.696321 5.076559 4.348408 5.118541 5.091852 30 C 4.359021 4.386288 3.844260 4.417084 4.634196 31 C 3.668925 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464035 5.221947 6.637959 7.639067 33 H 1.080374 2.860615 3.598077 4.874935 5.922493 34 H 4.401996 2.664055 1.930563 2.481863 3.077040 35 H 4.909909 2.738130 2.163833 1.091722 2.153310 36 H 8.162117 5.770327 5.884796 4.952559 5.661534 37 H 8.609048 6.547676 6.810589 6.305276 7.047593 38 H 10.072800 8.327287 8.545051 8.269003 8.869976 39 H 8.617791 7.278220 6.938115 7.076292 7.229258 40 H 6.859955 5.149713 4.633937 4.619290 4.804849 41 H 4.034822 3.830483 2.733434 3.865115 3.816595 42 H 5.526353 6.123513 5.431216 6.168414 6.054659 43 H 4.999492 5.062629 4.689744 5.088637 5.344960 44 H 2.720256 1.089659 2.184909 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737724 4.183440 46 H 6.079791 4.222640 2.784075 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171219 1.091845 48 H 5.884011 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418947 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288420 6.767348 27 C 4.877297 7.243258 6.561709 10.530329 7.377809 28 C 6.126835 8.530621 7.910373 11.865957 8.755127 29 C 6.576015 8.989335 8.553930 12.910049 9.549222 30 C 5.870151 8.219093 7.962902 12.722841 9.093086 31 C 4.531460 6.861649 6.611898 11.479224 7.764551 32 H 6.785714 7.984612 7.082765 8.880388 7.163813 33 H 5.739850 7.647301 7.230532 11.274136 8.085515 34 H 2.440574 4.189886 3.175285 7.094583 3.780695 35 H 2.120352 4.267125 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784570 4.022160 2.686851 4.590148 2.148079 41 H 4.899744 7.145535 6.290538 9.775023 6.920298 42 H 7.639171 10.054604 9.629456 13.928008 10.619019 43 H 6.510930 8.775450 8.659522 13.611424 9.864672 44 H 3.387560 5.160651 5.010423 9.858820 6.122913 45 H 2.569593 3.956137 3.547220 8.105855 4.479185 46 H 2.769332 4.791463 4.198190 8.597383 5.102179 47 H 2.685132 4.464750 4.392197 9.447980 5.588148 48 H 3.436934 5.698754 5.407204 10.257767 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025834 7.925225 6.718581 27 C 8.702353 9.609270 9.365978 8.151927 7.069589 28 C 10.082456 10.990683 10.724888 9.489884 8.430602 29 C 10.839063 11.846244 11.706685 10.527061 9.387250 30 C 10.316604 11.422691 11.445183 10.360499 9.133005 31 C 8.963088 10.091950 10.173922 9.140496 7.882358 32 H 7.932010 8.370538 8.093633 7.335647 6.839904 33 H 9.088248 10.046394 10.106997 9.216747 8.168250 34 H 5.105095 5.995791 5.839286 4.726788 3.539101 35 H 6.797046 8.065453 8.393846 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263755 9.056426 8.681524 7.414564 6.433124 42 H 11.915776 12.912218 12.744275 11.544222 10.425864 43 H 11.040890 12.199059 12.305122 11.267113 10.007129 44 H 7.076809 8.229019 8.539965 7.771967 6.543476 45 H 5.409923 6.503099 6.797965 6.086255 4.904935 46 H 6.455295 7.445000 7.325329 6.172298 4.940636 47 H 6.782595 7.941480 8.097272 7.135701 5.821646 48 H 7.837342 8.942421 8.944947 7.838019 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626322 5.613484 6.430406 7.190266 7.201243 33 H 3.165521 3.688698 4.093354 4.082890 3.605997 34 H 3.200428 3.617310 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046241 4.094208 36 H 7.308992 8.318912 9.601050 10.029752 9.215689 37 H 8.331536 9.142541 10.508410 11.151101 10.504484 38 H 10.046119 10.630312 12.013475 12.839004 12.368967 39 H 8.149187 8.191936 9.477358 10.607106 10.581925 40 H 5.904988 6.139353 7.478309 8.484646 8.322841 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920359 4.975479 4.040179 45 H 3.461002 4.488554 5.708032 6.129183 5.423436 46 H 3.319640 3.649066 4.727847 5.433581 5.217390 47 H 4.007875 4.724283 5.633887 5.957077 5.405069 48 H 2.671968 3.194760 3.927380 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466840 0.000000 33 H 3.108911 4.161388 0.000000 34 H 4.434594 5.023623 4.981161 0.000000 35 H 2.827907 7.126654 4.780196 3.483849 0.000000 36 H 7.860915 8.795519 8.574465 5.230534 5.211482 37 H 9.129060 8.393124 9.261688 5.632880 6.806449 38 H 11.022801 9.123229 10.880931 7.017996 8.931545 39 H 9.437730 7.382178 9.493414 5.012827 8.081813 40 H 7.130763 6.479330 7.590641 2.756810 5.632943 41 H 3.363415 5.279294 4.251874 3.182749 4.521278 42 H 3.383811 7.968631 4.847238 6.933353 6.052418 43 H 2.132497 7.987029 4.103279 6.554115 4.562708 44 H 2.800017 5.158782 2.677962 3.644746 2.561298 45 H 4.098948 4.602354 3.784046 2.559304 3.028777 46 H 4.242228 7.415055 6.258983 2.653790 3.060115 47 H 4.428844 8.596129 6.840308 3.881966 2.514162 48 H 3.069509 7.887980 5.750321 3.754778 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292300 4.950951 2.470218 0.000000 41 H 8.221484 8.815214 10.099830 7.351944 5.456926 42 H 11.091020 12.233356 13.910167 11.583259 9.503003 43 H 9.723186 11.144956 13.113464 11.541370 9.239344 44 H 6.056309 7.087369 9.032858 8.286843 6.107808 45 H 4.864602 5.513144 7.318931 6.656126 4.598746 46 H 5.799017 6.885484 8.468971 6.399565 4.061872 47 H 5.351716 6.963013 8.869598 7.555391 5.164409 48 H 6.691918 8.110868 9.929645 8.105670 5.719887 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974585 4.513877 0.000000 45 H 4.571386 7.186943 6.069498 1.770132 0.000000 46 H 3.490848 6.387300 6.050754 4.763302 4.411551 47 H 4.893550 6.870188 5.983266 4.909137 4.829104 48 H 3.557946 5.131630 4.544971 4.417827 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519476927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000003 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 0.000000703 0.000000298 2 9 0.000000400 0.000001123 0.000000639 3 9 -0.000000282 0.000000375 -0.000000127 4 8 -0.000000080 -0.000000088 -0.000000136 5 7 0.000000811 -0.000000139 0.000000249 6 7 0.000000677 -0.000000582 0.000000270 7 7 0.000001096 -0.000000509 0.000000320 8 7 -0.000000294 0.000000188 -0.000000272 9 7 -0.000000475 -0.000002097 -0.000001133 10 6 0.000000984 -0.000000796 0.000000307 11 6 0.000000636 -0.000000092 0.000000740 12 6 0.000000534 0.000000197 0.000000334 13 6 -0.000000084 0.000000269 0.000000184 14 6 -0.000000145 0.000000753 0.000000153 15 6 -0.000000688 0.000000814 -0.000000052 16 6 0.000000074 0.000000332 0.000000085 17 6 -0.000000100 0.000000252 -0.000000000 18 6 -0.000000232 -0.000000112 0.000000043 19 6 -0.000000442 -0.000001773 -0.000000965 20 6 -0.000000226 -0.000000500 -0.000000372 21 6 -0.000000110 -0.000000708 -0.000000281 22 6 -0.000000217 -0.000001076 -0.000000541 23 6 -0.000000312 -0.000001351 -0.000000747 24 6 -0.000000492 -0.000001151 -0.000000784 25 6 -0.000000369 -0.000000752 -0.000000574 26 6 0.000000035 0.000000595 0.000000207 27 6 -0.000000134 0.000000370 0.000000049 28 6 -0.000000313 0.000000623 0.000000188 29 6 -0.000000002 0.000000957 0.000000321 30 6 0.000000157 0.000001130 0.000000566 31 6 0.000000124 0.000000937 0.000000459 32 1 0.000001028 -0.000001139 0.000000189 33 1 0.000000973 0.000000208 0.000000716 34 1 -0.000000149 -0.000000144 -0.000000139 35 1 -0.000000001 0.000000944 0.000000388 36 1 -0.000000049 0.000000252 0.000000072 37 1 0.000000073 -0.000000523 -0.000000150 38 1 -0.000000070 -0.000001231 -0.000000510 39 1 -0.000000638 -0.000001348 -0.000000956 40 1 -0.000000511 -0.000000628 -0.000000579 41 1 -0.000000301 0.000000091 -0.000000158 42 1 -0.000000061 0.000001105 0.000000401 43 1 0.000000269 0.000001428 0.000000740 44 1 0.000000644 0.000000438 0.000000578 45 1 0.000000477 0.000000061 0.000000340 46 1 -0.000000745 0.000000551 -0.000000261 47 1 -0.000000743 0.000001046 -0.000000078 48 1 -0.000000643 0.000001000 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 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= 1.09D-11 DEPred=-3.33D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.71138309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72548 0.27452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 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D98 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.739274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926430 6.673676 2 9 0 -1.989190 10.819255 2.821687 3 9 0 2.367813 9.375961 -0.054684 4 8 0 1.084456 8.418380 4.470083 5 7 0 1.125829 11.197555 5.089226 6 7 0 2.143347 10.918537 5.935429 7 7 0 2.702025 12.623206 4.566716 8 7 0 -0.492368 7.381517 6.489989 9 7 0 3.769350 4.254691 11.990049 10 6 0 3.060308 11.796708 5.583444 11 6 0 1.480104 12.213165 4.284125 12 6 0 -0.101816 10.427957 5.115950 13 6 0 -0.055076 9.191356 4.179760 14 6 0 -1.351211 8.339297 4.373916 15 6 0 -1.369017 7.117977 3.443996 16 6 0 -1.478381 7.879591 5.803377 17 6 0 -2.193866 7.228650 8.034175 18 6 0 -0.874552 7.012712 7.765494 19 6 0 2.985411 4.722485 11.278576 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114477 6.371311 10.060173 22 6 0 0.818214 5.810000 10.914139 23 6 0 2.013892 5.301819 10.397220 24 6 0 2.264414 5.361845 9.023740 25 6 0 1.322469 5.922333 8.177959 26 6 0 0.069883 9.649343 2.730046 27 6 0 1.179053 9.294860 1.966310 28 6 0 1.283541 9.734261 0.658468 29 6 0 0.320779 10.524757 0.057936 30 6 0 -0.791022 10.885642 0.808393 31 6 0 -0.892835 10.445729 2.114719 32 1 0 4.018895 11.848100 6.080599 33 1 0 0.824972 12.618480 3.526675 34 1 0 0.912617 7.973321 5.323016 35 1 0 -2.207695 8.974838 4.140721 36 1 0 -2.744132 7.002852 8.934784 37 1 0 -1.027568 6.782069 10.475293 38 1 0 0.628873 5.770780 11.980387 39 1 0 3.191684 4.967658 8.624572 40 1 0 1.511227 5.963504 7.112510 41 1 0 1.954041 8.677392 2.399044 42 1 0 0.441162 10.847254 -0.969013 43 1 0 -1.579468 11.502611 0.394522 44 1 0 -0.929761 11.081040 4.841460 45 1 0 -0.239957 10.104694 6.146943 46 1 0 -0.486919 6.499188 3.616899 47 1 0 -2.260026 6.514181 3.627460 48 1 0 -1.377303 7.427936 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482046 3.871458 5.596475 2.847606 0.000000 6 N 5.977186 5.175240 6.189619 3.085332 1.352499 7 N 7.665677 5.320419 5.658059 4.506265 2.188582 8 N 2.551362 5.245469 7.415604 2.764322 4.375253 9 N 9.342020 12.661483 13.163104 9.005268 10.139670 10 C 7.254641 5.837820 6.174791 4.068988 2.084573 11 C 6.630345 4.014687 5.259564 3.819883 1.343563 12 C 4.117895 2.996487 5.825908 2.421319 1.449174 13 C 4.045197 2.869706 4.882108 1.407236 2.499300 14 C 2.847116 2.994432 5.875228 2.438847 3.849290 15 C 3.697773 3.804122 5.594921 2.960310 5.057074 16 C 1.734565 4.218178 7.165836 2.938725 4.277944 17 C 1.718386 6.332801 9.531500 4.986542 5.953596 18 C 2.540037 6.338250 8.789372 4.083301 5.355076 19 C 8.187407 11.551460 12.266990 7.976769 9.148367 20 C 3.984808 7.620149 9.490113 4.756592 6.054023 21 C 4.699680 8.700254 10.839742 6.072647 7.038558 22 C 6.072287 9.922798 11.637543 6.957038 7.940402 23 C 6.758193 10.190949 11.223465 6.760750 7.982678 24 C 6.291555 9.292035 9.926811 5.609857 7.129676 25 C 4.977350 7.977254 8.988698 4.476074 6.116118 26 C 5.273589 2.369995 3.620765 2.360584 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139517 30 C 6.923995 2.343793 3.605867 4.797163 4.700759 31 C 5.610633 1.356952 4.059869 3.683418 3.672593 32 H 8.042942 6.912026 6.817568 4.792459 3.126637 33 H 6.810445 3.413755 5.071530 4.312562 2.133332 34 H 4.118740 4.772470 5.744967 0.977292 3.239722 35 H 2.847546 2.278040 6.220739 3.355054 4.117343 36 H 2.453638 7.246021 10.610097 6.049410 6.881893 37 H 4.423388 8.706392 11.363859 6.572724 7.289949 38 H 6.768910 10.780684 12.683224 7.976340 8.785497 39 H 7.115219 9.734275 9.769410 5.797212 7.455068 40 H 4.919304 7.364944 7.984188 3.631937 5.624721 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106860 43 H 7.360229 2.554600 4.506157 5.763608 5.426964 44 H 4.183802 2.295736 6.144389 3.359279 2.073744 45 H 3.538306 3.824623 6.766956 2.722055 2.044134 46 H 4.193662 4.642430 5.468623 2.623060 5.181057 47 H 3.433582 4.388198 6.569997 3.939740 5.961104 48 H 4.592880 3.472056 4.882122 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432606 0.000000 9 N 9.149271 11.237308 7.628234 0.000000 10 C 1.317533 1.358382 5.739097 9.921156 0.000000 11 C 2.200627 1.319500 5.665801 11.311906 2.087752 12 C 2.439871 3.603095 3.364715 10.017404 3.477219 13 C 3.301302 4.419155 2.967136 9.999876 4.296953 14 C 4.615489 5.900658 2.476432 10.045379 5.733947 15 C 5.743536 6.938402 3.180572 10.374789 6.788717 16 C 4.729646 6.442593 1.300667 8.885578 5.999323 17 C 6.068890 8.068101 2.302819 7.749407 7.381028 18 C 5.264250 7.382528 1.381664 6.857067 6.567426 19 C 8.224923 10.370668 6.488141 1.157405 9.082112 20 C 5.637717 7.871330 2.467401 5.383580 6.859011 21 C 6.541296 8.786179 3.729549 4.825828 7.717208 22 C 7.255390 9.500436 4.874464 3.505107 8.323699 23 C 7.174389 9.384615 5.086545 2.591374 8.151748 24 C 6.358392 8.531349 4.254270 3.505655 7.340064 25 C 5.537584 7.736016 2.876125 4.827037 6.652809 26 C 4.023008 4.375544 4.426774 11.337371 4.657864 27 C 4.395463 4.489926 5.188275 11.514699 4.783515 28 C 5.476139 5.062855 6.534209 12.830030 5.627253 29 C 6.166177 5.513884 7.205031 13.913364 6.297151 30 C 5.907462 5.417148 6.681962 13.776645 6.201927 31 C 4.903038 4.865872 5.356561 12.553369 5.429967 32 H 2.098294 2.150995 6.361560 9.625161 1.081061 33 H 3.229553 2.145934 6.159739 12.257692 3.146797 34 H 3.250237 5.039384 1.919906 8.150980 4.393026 35 H 5.092201 6.131672 3.316636 10.936947 6.147866 36 H 6.943787 8.962646 3.345273 7.701460 8.240392 37 H 6.911978 9.107141 4.065517 5.629614 8.110950 38 H 8.082979 10.306125 5.830620 3.487293 9.118364 39 H 6.613884 8.678327 4.894425 3.488332 7.476739 40 H 5.132002 7.228464 2.532329 5.639996 6.226071 41 H 4.191013 4.563741 4.939639 10.716483 4.592860 42 H 7.111529 6.237772 8.277652 14.915630 7.120118 43 H 6.700907 6.082279 7.437736 14.683271 6.966988 44 H 3.266063 3.955202 4.073749 10.944543 4.121089 45 H 2.527295 4.182735 2.756280 9.189068 3.751292 46 H 5.641324 6.969585 3.005525 9.657289 6.671869 47 H 6.641895 7.926180 3.474329 10.554221 7.748349 48 H 6.090522 6.952421 4.187087 11.338861 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391017 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897817 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976854 2.526393 1.506938 2.481673 17 C 7.239221 4.809187 4.825262 3.916772 4.665016 18 C 6.686482 4.391026 4.274988 3.672851 4.350968 19 C 10.358503 8.947700 8.922363 8.919751 9.277935 20 C 7.391768 5.362238 5.284863 4.937152 5.489368 21 C 8.368553 6.395458 6.521920 6.142964 6.775337 22 C 9.240980 7.469336 7.586044 7.340182 7.892897 23 C 9.242378 7.658023 7.620101 7.538593 7.942910 24 C 8.367776 6.821682 6.596160 6.599911 6.886171 25 C 7.400092 5.630731 5.345067 5.240327 5.575309 26 C 3.313166 2.515603 1.525463 2.537329 2.997995 27 C 3.738903 3.583959 2.536365 3.621036 3.662654 28 C 4.396474 4.719065 3.806066 4.763654 4.651900 29 C 4.696320 5.076559 4.348408 5.118541 5.091853 30 C 4.359018 4.386288 3.844260 4.417085 4.634197 31 C 3.668923 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637959 7.639066 33 H 1.080374 2.860615 3.598080 4.874935 5.922496 34 H 4.402000 2.664054 1.930563 2.481863 3.077042 35 H 4.909907 2.738130 2.163833 1.091722 2.153310 36 H 8.162118 5.770328 5.884797 4.952559 5.661533 37 H 8.609052 6.547677 6.810591 6.305276 7.047593 38 H 10.072804 8.327287 8.545052 8.269004 8.869977 39 H 8.617792 7.278216 6.938114 7.076292 7.229262 40 H 6.859955 5.149709 4.633935 4.619290 4.804853 41 H 4.034828 3.830483 2.733433 3.865115 3.816596 42 H 5.526352 6.123513 5.431217 6.168415 6.054660 43 H 4.999488 5.062630 4.689744 5.088638 5.344960 44 H 2.720254 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737725 4.183441 46 H 6.079795 4.222640 2.784075 2.169349 1.091280 47 H 6.848226 4.710745 3.511995 2.171219 1.091845 48 H 5.884013 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761902 10.288421 6.767348 27 C 4.877297 7.243258 6.561709 10.530330 7.377810 28 C 6.126835 8.530622 7.910374 11.865958 8.755128 29 C 6.576015 8.989335 8.553931 12.910050 9.549222 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479224 7.764551 32 H 6.785717 7.984621 7.082772 8.880396 7.163821 33 H 5.739850 7.647300 7.230532 11.274138 8.085515 34 H 2.440575 4.189887 3.175286 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899744 7.145536 6.290539 9.775024 6.920299 42 H 7.639172 10.054604 9.629457 13.928009 10.619020 43 H 6.510930 8.775451 8.659523 13.611424 9.864672 44 H 3.387558 5.160650 5.010421 9.858817 6.122910 45 H 2.569594 3.956139 3.547220 8.105852 4.479183 46 H 2.769332 4.791463 4.198191 8.597386 5.102181 47 H 2.685132 4.464749 4.392198 9.447982 5.588149 48 H 3.436934 5.698754 5.407205 10.257770 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070829 9.025834 7.925224 6.718581 27 C 8.702355 9.609271 9.365979 8.151928 7.069589 28 C 10.082457 10.990684 10.724889 9.489884 8.430602 29 C 10.839064 11.846245 11.706686 10.527061 9.387250 30 C 10.316605 11.422691 11.445183 10.360499 9.133005 31 C 8.963089 10.091950 10.173922 9.140496 7.882358 32 H 7.932023 8.370550 8.093642 7.335651 6.839908 33 H 9.088249 10.046395 10.106999 9.216748 8.168251 34 H 5.105097 5.995792 5.839287 4.726787 3.539100 35 H 6.797046 8.065452 8.393846 7.543033 6.170830 36 H 2.929237 4.246299 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263757 9.056427 8.681526 7.414565 6.433124 42 H 11.915777 12.912219 12.744276 11.544222 10.425864 43 H 11.040890 12.199059 12.305122 11.267113 10.007129 44 H 7.076807 8.229016 8.539962 7.771963 6.543472 45 H 5.409922 6.503097 6.797962 6.086250 4.904930 46 H 6.455296 7.445003 7.325333 6.172302 4.940639 47 H 6.782595 7.941481 8.097274 7.135704 5.821649 48 H 7.837343 8.942423 8.944949 7.838023 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626316 5.613476 6.430395 7.190255 7.201235 33 H 3.165526 3.688707 4.093363 4.082895 3.605998 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308993 8.318913 9.601050 10.029752 9.215689 37 H 8.331537 9.142543 10.508412 11.151102 10.504486 38 H 10.046121 10.630314 12.013477 12.839006 12.368968 39 H 8.149187 8.191936 9.477358 10.607106 10.581924 40 H 5.904987 6.139352 7.478309 8.484645 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920360 4.975480 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649067 4.727848 5.433581 5.217391 47 H 4.007876 4.724284 5.633888 5.957078 5.405070 48 H 2.671969 3.194761 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466834 0.000000 33 H 3.108911 4.161388 0.000000 34 H 4.434594 5.023624 4.981166 0.000000 35 H 2.827907 7.126653 4.780193 3.483849 0.000000 36 H 7.860915 8.795529 8.574463 5.230535 5.211481 37 H 9.129061 8.393139 9.261689 5.632882 6.806449 38 H 11.022802 9.123243 10.880932 7.017998 8.931544 39 H 9.437729 7.382178 9.493415 5.012826 8.081813 40 H 7.130762 6.479328 7.590642 2.756808 5.632943 41 H 3.363415 5.279286 4.251884 3.182749 4.521278 42 H 3.383811 7.968619 4.847243 6.933353 6.052418 43 H 2.132497 7.987021 4.103277 6.554115 4.562709 44 H 2.800018 5.158783 2.677959 3.644745 2.561297 45 H 4.098949 4.602356 3.784045 2.559303 3.028778 46 H 4.242228 7.415055 6.258988 2.653791 3.060115 47 H 4.428845 8.596129 6.840310 3.881967 2.514162 48 H 3.069509 7.887977 5.750324 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292300 4.950951 2.470217 0.000000 41 H 8.221485 8.815216 10.099832 7.351944 5.456925 42 H 11.091020 12.233358 13.910169 11.583259 9.503003 43 H 9.723187 11.144957 13.113464 11.541370 9.239343 44 H 6.056308 7.087369 9.032856 8.286838 6.107804 45 H 4.864604 5.513146 7.318931 6.656120 4.598741 46 H 5.799017 6.885485 8.468973 6.399569 4.061877 47 H 5.351715 6.963012 8.869599 7.555395 5.164414 48 H 6.691917 8.110868 9.929646 8.105673 5.719890 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490849 6.387300 6.050754 4.763301 4.411552 47 H 4.893551 6.870190 5.983267 4.909135 4.829105 48 H 3.557948 5.131631 4.544971 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518593289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1365 732. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000699 0.000000287 2 9 0.000000406 0.000001093 0.000000649 3 9 -0.000000306 0.000000387 -0.000000107 4 8 -0.000000091 -0.000000065 -0.000000086 5 7 0.000000771 0.000000197 0.000000437 6 7 0.000000687 -0.000000701 0.000000144 7 7 0.000000896 -0.000000253 0.000000459 8 7 -0.000000216 0.000000124 -0.000000316 9 7 -0.000000451 -0.000002123 -0.000001120 10 6 0.000000980 -0.000000890 0.000000432 11 6 0.000000836 -0.000000550 0.000000314 12 6 0.000000527 0.000000258 0.000000401 13 6 -0.000000035 0.000000273 0.000000170 14 6 -0.000000159 0.000000717 0.000000191 15 6 -0.000000653 0.000000835 -0.000000054 16 6 -0.000000090 0.000000420 0.000000047 17 6 -0.000000154 0.000000279 0.000000017 18 6 -0.000000261 -0.000000105 0.000000070 19 6 -0.000000522 -0.000001711 -0.000001032 20 6 -0.000000209 -0.000000511 -0.000000338 21 6 -0.000000106 -0.000000677 -0.000000248 22 6 -0.000000133 -0.000001092 -0.000000564 23 6 -0.000000301 -0.000001366 -0.000000737 24 6 -0.000000501 -0.000001185 -0.000000705 25 6 -0.000000352 -0.000000793 -0.000000586 26 6 0.000000017 0.000000594 0.000000193 27 6 -0.000000142 0.000000378 0.000000048 28 6 -0.000000266 0.000000610 0.000000155 29 6 -0.000000020 0.000000951 0.000000328 30 6 0.000000149 0.000001118 0.000000567 31 6 0.000000126 0.000000948 0.000000485 32 1 0.000001028 -0.000001106 0.000000222 33 1 0.000001008 0.000000184 0.000000703 34 1 -0.000000169 -0.000000127 -0.000000165 35 1 0.000000004 0.000000938 0.000000367 36 1 -0.000000033 0.000000249 0.000000072 37 1 0.000000077 -0.000000498 -0.000000161 38 1 -0.000000062 -0.000001214 -0.000000518 39 1 -0.000000662 -0.000001358 -0.000000955 40 1 -0.000000531 -0.000000631 -0.000000600 41 1 -0.000000298 0.000000098 -0.000000154 42 1 -0.000000059 0.000001102 0.000000396 43 1 0.000000270 0.000001420 0.000000737 44 1 0.000000636 0.000000446 0.000000572 45 1 0.000000476 0.000000034 0.000000340 46 1 -0.000000749 0.000000550 -0.000000263 47 1 -0.000000746 0.000001050 -0.000000075 48 1 -0.000000640 0.000001005 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000052 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -3.64D-11 DEPred=-3.74D-12 R= 9.73D+00 Trust test= 9.73D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.92401752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 0.00001 0.00001 1.27113 D6 -0.83631 0.00000 0.00000 0.00001 0.00001 -0.83630 D7 -2.93514 -0.00000 0.00000 0.00001 0.00001 -2.93513 D8 0.00094 0.00000 0.00000 0.00001 0.00001 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11825 D10 -0.00149 -0.00000 0.00000 -0.00001 -0.00001 -0.00150 D11 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D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.576917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926449 6.673684 2 9 0 -1.989201 10.819243 2.821674 3 9 0 2.367819 9.375963 -0.054678 4 8 0 1.084457 8.418399 4.470092 5 7 0 1.125817 11.197563 5.089232 6 7 0 2.143310 10.918561 5.935471 7 7 0 2.702034 12.623193 4.566731 8 7 0 -0.492368 7.381519 6.489987 9 7 0 3.769353 4.254666 11.990029 10 6 0 3.060284 11.796720 5.583491 11 6 0 1.480122 12.213148 4.284113 12 6 0 -0.101831 10.427970 5.115943 13 6 0 -0.055081 9.191364 4.179760 14 6 0 -1.351210 8.339297 4.373915 15 6 0 -1.369005 7.117973 3.444000 16 6 0 -1.478381 7.879597 5.803379 17 6 0 -2.193859 7.228668 8.034182 18 6 0 -0.874548 7.012720 7.765495 19 6 0 2.985414 4.722466 11.278560 20 6 0 0.121009 6.429785 8.682255 21 6 0 -0.114459 6.371332 10.060174 22 6 0 0.818232 5.810014 10.914135 23 6 0 2.013895 5.301808 10.397208 24 6 0 2.264403 5.361815 9.023725 25 6 0 1.322459 5.922310 8.177948 26 6 0 0.069880 9.649344 2.730044 27 6 0 1.179054 9.294865 1.966313 28 6 0 1.283544 9.734260 0.658469 29 6 0 0.320778 10.524748 0.057931 30 6 0 -0.791027 10.885629 0.808383 31 6 0 -0.892842 10.445721 2.114711 32 1 0 4.018856 11.848122 6.080674 33 1 0 0.825013 12.618445 3.526633 34 1 0 0.912614 7.973336 5.323022 35 1 0 -2.207698 8.974832 4.140715 36 1 0 -2.744123 7.002876 8.934794 37 1 0 -1.027539 6.782111 10.475299 38 1 0 0.628902 5.770808 11.980386 39 1 0 3.191663 4.967609 8.624551 40 1 0 1.511206 5.963468 7.112497 41 1 0 1.954044 8.677403 2.399052 42 1 0 0.441162 10.847240 -0.969020 43 1 0 -1.579476 11.502591 0.394506 44 1 0 -0.929772 11.081053 4.841441 45 1 0 -0.239985 10.104711 6.146936 46 1 0 -0.486904 6.499191 3.616908 47 1 0 -2.260011 6.514172 3.627463 48 1 0 -1.377291 7.427929 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917734 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647796 4.234230 4.799739 0.000000 5 N 5.482027 3.871470 5.596482 2.847595 0.000000 6 N 5.977148 5.175253 6.189661 3.085340 1.352499 7 N 7.665658 5.320446 5.658059 4.506239 2.188581 8 N 2.551361 5.245472 7.415600 2.764321 4.375252 9 N 9.342020 12.661491 13.163091 9.005265 10.139679 10 C 7.254607 5.837842 6.174830 4.068981 2.084573 11 C 6.630337 4.014710 5.259537 3.819851 1.343563 12 C 4.117882 2.996486 5.825908 2.421317 1.449174 13 C 4.045192 2.869705 4.882108 1.407236 2.499298 14 C 2.847117 2.994431 5.875227 2.438848 3.849289 15 C 3.697784 3.804120 5.594919 2.960312 5.057072 16 C 1.734565 4.218177 7.165835 2.938724 4.277938 17 C 1.718387 6.332800 9.531497 4.986537 5.953579 18 C 2.540037 6.338252 8.789367 4.083297 5.355068 19 C 8.187406 11.551467 12.266977 7.976766 9.148374 20 C 3.984808 7.620153 9.490106 4.756588 6.054020 21 C 4.699682 8.700255 10.839730 6.072635 7.038540 22 C 6.072288 9.922801 11.637529 6.957028 7.940389 23 C 6.758192 10.190956 11.223454 6.760747 7.982682 24 C 6.291553 9.292045 9.926806 5.609862 7.129695 25 C 4.977349 7.977263 8.988695 4.476081 6.116136 26 C 5.273586 2.369995 3.620764 2.360585 3.012931 27 C 6.427569 3.618454 2.346091 2.654440 3.657283 28 C 7.590283 4.070320 1.346331 4.037276 4.668811 29 C 7.835929 3.614001 2.350056 4.948442 5.139529 30 C 6.923993 2.343793 3.605867 4.797164 4.700773 31 C 5.610630 1.356952 4.059869 3.683418 3.672605 32 H 8.042901 6.912049 6.817627 4.792460 3.126637 33 H 6.810451 3.413780 5.071462 4.312519 2.133332 34 H 4.118733 4.772469 5.744967 0.977292 3.239715 35 H 2.847546 2.278039 6.220739 3.355054 4.117346 36 H 2.453639 7.246020 10.610095 6.049404 6.881873 37 H 4.423391 8.706388 11.363843 6.572706 7.289916 38 H 6.768912 10.780684 12.683207 7.976326 8.785476 39 H 7.115217 9.734287 9.769408 5.797223 7.455101 40 H 4.919301 7.364955 7.984191 3.631956 5.624755 41 H 6.569797 4.507246 2.584567 2.261078 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106873 43 H 7.360227 2.554601 4.506157 5.763608 5.426979 44 H 4.183802 2.295733 6.144381 3.359278 2.073746 45 H 3.538282 3.824615 6.766959 2.722058 2.044132 46 H 4.193672 4.642428 5.468620 2.623062 5.181053 47 H 3.433599 4.388196 6.569994 3.939742 5.961103 48 H 4.592889 3.472053 4.882120 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445780 6.432594 0.000000 9 N 9.149273 11.237293 7.628233 0.000000 10 C 1.317533 1.358382 5.739083 9.921143 0.000000 11 C 2.200627 1.319500 5.665795 11.311903 2.087753 12 C 2.439870 3.603095 3.364726 10.017425 3.477219 13 C 3.301311 4.419149 2.967139 9.999880 4.296957 14 C 4.615488 5.900655 2.476431 10.045376 5.733946 15 C 5.743540 6.938395 3.180564 10.374771 6.788718 16 C 4.729630 6.442583 1.300667 8.885577 5.999307 17 C 6.068850 8.068078 2.302819 7.749407 7.380990 18 C 5.264224 7.382509 1.381664 6.857067 6.567397 19 C 8.224921 10.370652 6.488140 1.157405 9.082096 20 C 5.637698 7.871310 2.467401 5.383580 6.858984 21 C 6.541253 8.786143 3.729547 4.825828 7.717157 22 C 7.255355 9.500403 4.874462 3.505107 8.323654 23 C 7.174383 9.384598 5.086544 2.591374 8.151729 24 C 6.358412 8.531349 4.254270 3.505655 7.340070 25 C 5.537601 7.736016 2.876126 4.827037 6.652814 26 C 4.023032 4.375549 4.426774 11.337371 4.657886 27 C 4.395497 4.489924 5.188272 11.514692 4.783543 28 C 5.476177 5.062861 6.534207 12.830022 5.627290 29 C 6.166214 5.513904 7.205029 13.913359 6.297192 30 C 5.907491 5.417175 6.681962 13.776645 6.201963 31 C 4.903061 4.865894 5.356562 12.553372 5.429995 32 H 2.098294 2.150995 6.361543 9.625139 1.081061 33 H 3.229553 2.145934 6.159737 12.257692 3.146797 34 H 3.250240 5.039362 1.919903 8.150978 4.393017 35 H 5.092200 6.131680 3.316637 10.936948 6.147869 36 H 6.943741 8.962620 3.345273 7.701460 8.240347 37 H 6.911913 9.107092 4.065514 5.629614 8.110881 38 H 8.082932 10.306082 5.830619 3.487293 9.118305 39 H 6.613927 8.678342 4.894426 3.488331 7.476769 40 H 5.132046 7.228481 2.532330 5.639996 6.226101 41 H 4.191046 4.563724 4.939636 10.716473 4.592881 42 H 7.111567 6.237795 8.277650 14.915624 7.120162 43 H 6.700934 6.082313 7.437737 14.683274 6.967026 44 H 3.266059 3.955208 4.073768 10.944572 4.121088 45 H 2.527284 4.182735 2.756295 9.189100 3.751285 46 H 5.641329 6.969569 3.005514 9.657265 6.671867 47 H 6.641896 7.926175 3.474319 10.554198 7.748348 48 H 6.090534 6.952419 4.187079 11.338842 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391004 1.551714 0.000000 14 C 4.799086 2.544427 1.563223 0.000000 15 C 5.897806 3.918826 2.562555 1.535152 0.000000 16 C 5.462652 2.976855 2.526392 1.506938 2.481673 17 C 7.239212 4.809182 4.825259 3.916773 4.665020 18 C 6.686474 4.391031 4.274987 3.672850 4.350964 19 C 10.358499 8.947720 8.922366 8.919748 9.277917 20 C 7.391761 5.362249 5.284864 4.937151 5.489359 21 C 8.368535 6.395458 6.521915 6.142961 6.775331 22 C 9.240964 7.469341 7.586041 7.340179 7.892888 23 C 9.242374 7.658041 7.620103 7.538590 7.942895 24 C 8.367782 6.821711 6.596169 6.599909 6.886151 25 C 7.400098 5.630759 5.345077 5.240325 5.575290 26 C 3.313156 2.515603 1.525463 2.537328 2.997993 27 C 3.738879 3.583959 2.536365 3.621035 3.662652 28 C 4.396455 4.719065 3.806066 4.763653 4.651898 29 C 4.696316 5.076559 4.348408 5.118541 5.091850 30 C 4.359027 4.386287 3.844260 4.417084 4.634195 31 C 3.668931 3.103773 2.557280 3.122680 3.614920 32 H 3.131462 4.464034 5.221953 6.637958 7.639071 33 H 1.080374 2.860616 3.598058 4.874930 5.922477 34 H 4.401977 2.664059 1.930564 2.481861 3.077037 35 H 4.909915 2.738130 2.163833 1.091722 2.153310 36 H 8.162108 5.770321 5.884793 4.952559 5.661539 37 H 8.609025 6.547665 6.810579 6.305273 7.047593 38 H 10.072782 8.327287 8.545046 8.269001 8.869970 39 H 8.617808 7.278254 6.938128 7.076290 7.229237 40 H 6.859973 5.149747 4.633953 4.619288 4.804828 41 H 4.034792 3.830483 2.733434 3.865115 3.816595 42 H 5.526349 6.123512 5.431216 6.168414 6.054658 43 H 4.999506 5.062629 4.689743 5.088637 5.344958 44 H 2.720264 1.089659 2.184910 2.813080 4.225135 45 H 3.297632 1.089279 2.176735 2.737720 4.183438 46 H 6.079774 4.222640 2.784075 2.169349 1.091280 47 H 6.848219 4.710746 3.511995 2.171218 1.091845 48 H 5.884002 4.244479 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473566 4.226175 0.000000 21 C 4.717568 3.027139 2.500932 3.716509 1.399115 22 C 5.973059 4.402204 3.771729 2.451988 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452122 2.418946 25 C 4.161041 3.753896 2.487158 3.717369 1.398334 26 C 3.869691 6.254444 5.761901 10.288420 6.767348 27 C 4.877296 7.243255 6.561706 10.530323 7.377806 28 C 6.126834 8.530619 7.910371 11.865950 8.755123 29 C 6.576014 8.989334 8.553928 12.910045 9.549219 30 C 5.870150 8.219092 7.962902 12.722841 9.093086 31 C 4.531459 6.861648 6.611898 11.479227 7.764552 32 H 6.785698 7.984571 7.082735 8.880371 7.163785 33 H 5.739850 7.647306 7.230533 11.274138 8.085516 34 H 2.440571 4.189880 3.175281 7.094581 3.780692 35 H 2.120352 4.267126 4.331998 9.797952 5.703133 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820225 2.742037 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184496 5.870670 4.631903 2.673274 3.401500 40 H 3.784570 4.022157 2.686850 4.590148 2.148079 41 H 4.899743 7.145532 6.290534 9.775015 6.920292 42 H 7.639171 10.054603 9.629454 13.928003 10.619016 43 H 6.510930 8.775451 8.659523 13.611427 9.864674 44 H 3.387569 5.160658 5.010437 9.858845 6.122932 45 H 2.569590 3.956128 3.547226 8.105882 4.479201 46 H 2.769332 4.791466 4.198185 8.597363 5.102168 47 H 2.685132 4.464756 4.392193 9.447961 5.588139 48 H 3.436934 5.698758 5.407201 10.257752 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031821 9.070823 9.025834 7.925229 6.718586 27 C 8.702345 9.609261 9.365973 8.151928 7.069590 28 C 10.082448 10.990674 10.724882 9.489882 8.430602 29 C 10.839057 11.846237 11.706682 10.527061 9.387251 30 C 10.316601 11.422688 11.445183 10.360503 9.133009 31 C 8.963086 10.091948 10.173924 9.140502 7.882364 32 H 7.931957 8.370489 8.093612 7.335654 6.839909 33 H 9.088244 10.046390 10.106999 9.216753 8.168256 34 H 5.105086 5.995783 5.839285 4.726793 3.539108 35 H 6.797047 8.065454 8.393847 7.543034 6.170831 36 H 2.929242 4.246302 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263744 9.056414 8.681517 7.414563 6.433124 42 H 11.915770 12.912211 12.744271 11.544221 10.425864 43 H 11.040888 12.199058 12.305124 11.267118 10.007134 44 H 7.076820 8.229033 8.539989 7.771997 6.543505 45 H 5.409927 6.503110 6.797990 6.086291 4.904969 46 H 6.455287 7.444989 7.325312 6.172276 4.940615 47 H 6.782592 7.941473 8.097255 7.135677 5.821624 48 H 7.837337 8.942413 8.944934 7.838003 6.554862 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626345 5.613516 6.430447 7.190309 7.201279 33 H 3.165492 3.688649 4.093304 4.082857 3.605984 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308990 8.318910 9.601048 10.029751 9.215688 37 H 8.331526 9.142528 10.508398 11.151092 10.504478 38 H 10.046112 10.630301 12.013464 12.838996 12.368963 39 H 8.149196 8.191940 9.477360 10.607109 10.581931 40 H 5.904998 6.139360 7.478314 8.484651 8.322848 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987979 4.920353 4.975471 4.040172 45 H 3.461001 4.488556 5.708033 6.129182 5.423433 46 H 3.319639 3.649065 4.727845 5.433579 5.217389 47 H 4.007875 4.724282 5.633886 5.957076 5.405068 48 H 2.671967 3.194759 3.927379 4.236565 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466867 0.000000 33 H 3.108903 4.161389 0.000000 34 H 4.434594 5.023618 4.981137 0.000000 35 H 2.827907 7.126655 4.780204 3.483848 0.000000 36 H 7.860914 8.795470 8.574471 5.230527 5.211483 37 H 9.129053 8.393051 9.261679 5.632865 6.806449 38 H 11.022797 9.123164 10.880925 7.017985 8.931546 39 H 9.437739 7.382210 9.493424 5.012839 8.081814 40 H 7.130772 6.479361 7.590652 2.756828 5.632943 41 H 3.363415 5.279322 4.251819 3.182749 4.521278 42 H 3.383811 7.968679 4.847206 6.933353 6.052418 43 H 2.132497 7.987066 4.103281 6.554115 4.562709 44 H 2.800012 5.158780 2.677977 3.644752 2.561304 45 H 4.098945 4.602347 3.784054 2.559313 3.028770 46 H 4.242226 7.415058 6.258957 2.653786 3.060115 47 H 4.428843 8.596129 6.840299 3.881962 2.514162 48 H 3.069507 7.887992 5.750302 3.754776 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708600 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744361 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815199 10.099815 7.351946 5.456933 42 H 11.091019 12.233347 13.910158 11.583260 9.503007 43 H 9.723187 11.144952 13.113461 11.541378 9.239351 44 H 6.056314 7.087371 9.032868 8.286879 6.107844 45 H 4.864591 5.513134 7.318936 6.656170 4.598791 46 H 5.799021 6.885481 8.468962 6.399538 4.061845 47 H 5.351725 6.963018 8.869595 7.555362 5.164379 48 H 6.691922 8.110868 9.929639 8.105649 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974578 4.513871 0.000000 45 H 4.571390 7.186942 6.069494 1.770132 0.000000 46 H 3.490847 6.387298 6.050752 4.763305 4.411552 47 H 4.893549 6.870187 5.983265 4.909142 4.829101 48 H 3.557946 5.131628 4.544969 4.417828 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521567350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000009 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3433 1031. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000356 0.000000747 0.000000305 2 9 0.000000317 0.000001165 0.000000648 3 9 -0.000000253 0.000000370 -0.000000143 4 8 -0.000000076 -0.000000124 -0.000000196 5 7 0.000000665 -0.000000680 0.000000244 6 7 0.000000811 -0.000000392 0.000000491 7 7 0.000001384 -0.000000705 0.000000501 8 7 -0.000000396 0.000000154 -0.000000009 9 7 -0.000000467 -0.000002084 -0.000001129 10 6 0.000000817 -0.000000701 -0.000000070 11 6 0.000000726 0.000000335 0.000000925 12 6 0.000000506 0.000000077 0.000000309 13 6 -0.000000051 0.000000336 0.000000210 14 6 -0.000000116 0.000000811 0.000000067 15 6 -0.000000731 0.000000785 -0.000000072 16 6 0.000000339 0.000000199 0.000000199 17 6 0.000000121 0.000000224 -0.000000046 18 6 -0.000000139 -0.000000116 -0.000000067 19 6 -0.000000376 -0.000001843 -0.000000891 20 6 -0.000000288 -0.000000441 -0.000000530 21 6 -0.000000099 -0.000000727 -0.000000369 22 6 -0.000000281 -0.000001046 -0.000000467 23 6 -0.000000340 -0.000001328 -0.000000738 24 6 -0.000000497 -0.000001135 -0.000000904 25 6 -0.000000472 -0.000000678 -0.000000560 26 6 0.000000064 0.000000569 0.000000250 27 6 -0.000000129 0.000000369 0.000000044 28 6 -0.000000359 0.000000638 0.000000218 29 6 0.000000012 0.000000953 0.000000306 30 6 0.000000157 0.000001146 0.000000532 31 6 0.000000216 0.000000914 0.000000412 32 1 0.000000937 -0.000001177 0.000000134 33 1 0.000000844 0.000000266 0.000000603 34 1 -0.000000188 -0.000000141 -0.000000152 35 1 -0.000000026 0.000000969 0.000000395 36 1 -0.000000077 0.000000272 0.000000073 37 1 0.000000067 -0.000000533 -0.000000123 38 1 -0.000000067 -0.000001235 -0.000000506 39 1 -0.000000606 -0.000001356 -0.000000954 40 1 -0.000000499 -0.000000643 -0.000000519 41 1 -0.000000301 0.000000089 -0.000000162 42 1 -0.000000065 0.000001105 0.000000411 43 1 0.000000266 0.000001433 0.000000744 44 1 0.000000653 0.000000455 0.000000564 45 1 0.000000465 0.000000108 0.000000352 46 1 -0.000000729 0.000000553 -0.000000245 47 1 -0.000000739 0.000001050 -0.000000074 48 1 -0.000000649 0.000000994 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000075 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= -1.27D-11 DEPred=-1.58D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.16037254D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818096D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.444843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926417 6.673671 2 9 0 -1.989182 10.819263 2.821693 3 9 0 2.367810 9.375955 -0.054688 4 8 0 1.084455 8.418367 4.470077 5 7 0 1.125837 11.197548 5.089223 6 7 0 2.143370 10.918519 5.935404 7 7 0 2.702019 12.623214 4.566713 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769351 4.254707 11.990060 10 6 0 3.060323 11.796698 5.583418 11 6 0 1.480095 12.213176 4.284136 12 6 0 -0.101806 10.427949 5.115952 13 6 0 -0.055074 9.191351 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369028 7.117980 3.443993 16 6 0 -1.478382 7.879588 5.803377 17 6 0 -2.193870 7.228638 8.034171 18 6 0 -0.874554 7.012708 7.765494 19 6 0 2.985411 4.722497 11.278585 20 6 0 0.121003 6.429783 8.682259 21 6 0 -0.114489 6.371295 10.060173 22 6 0 0.818203 5.809988 10.914141 23 6 0 2.013891 5.301827 10.397226 24 6 0 2.264423 5.361870 9.023749 25 6 0 1.322478 5.922353 8.177966 26 6 0 0.069885 9.649341 2.730046 27 6 0 1.179052 9.294855 1.966308 28 6 0 1.283541 9.734259 0.658466 29 6 0 0.320781 10.524761 0.057938 30 6 0 -0.791017 10.885649 0.808398 31 6 0 -0.892831 10.445733 2.114722 32 1 0 4.018918 11.848083 6.080557 33 1 0 0.824948 12.618504 3.526706 34 1 0 0.912617 7.973312 5.323012 35 1 0 -2.207694 8.974845 4.140726 36 1 0 -2.744139 7.002836 8.934778 37 1 0 -1.027589 6.782037 10.475290 38 1 0 0.628854 5.770755 11.980387 39 1 0 3.191701 4.967698 8.624584 40 1 0 1.511244 5.963536 7.112519 41 1 0 1.954038 8.677382 2.399039 42 1 0 0.441164 10.847259 -0.969011 43 1 0 -1.579461 11.502622 0.394529 44 1 0 -0.929753 11.081033 4.841467 45 1 0 -0.239944 10.104684 6.146945 46 1 0 -0.486933 6.499187 3.616891 47 1 0 -2.260040 6.514188 3.627460 48 1 0 -1.377318 7.427942 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647805 4.234232 4.799737 0.000000 5 N 5.482059 3.871451 5.596473 2.847614 0.000000 6 N 5.977210 5.175233 6.189594 3.085328 1.352499 7 N 7.665689 5.320404 5.658068 4.506284 2.188582 8 N 2.551362 5.245469 7.415606 2.764322 4.375251 9 N 9.342021 12.661478 13.163109 9.005269 10.139663 10 C 7.254661 5.837808 6.174772 4.068993 2.084573 11 C 6.630352 4.014675 5.259586 3.819906 1.343563 12 C 4.117905 2.996487 5.825908 2.421320 1.449174 13 C 4.045202 2.869707 4.882108 1.407237 2.499301 14 C 2.847115 2.994433 5.875229 2.438847 3.849290 15 C 3.697764 3.804122 5.594924 2.960310 5.057075 16 C 1.734566 4.218180 7.165838 2.938725 4.277947 17 C 1.718386 6.332804 9.531502 4.986546 5.953606 18 C 2.540037 6.338251 8.789375 4.083304 5.355080 19 C 8.187407 11.551456 12.266995 7.976770 9.148361 20 C 3.984808 7.620148 9.490117 4.756594 6.054023 21 C 4.699680 8.700257 10.839751 6.072655 7.038571 22 C 6.072287 9.922799 11.637551 6.957046 7.940410 23 C 6.758193 10.190946 11.223470 6.760752 7.982673 24 C 6.291556 9.292028 9.926811 5.609851 7.129658 25 C 4.977352 7.977247 8.988697 4.476067 6.116100 26 C 5.273593 2.369995 3.620765 2.360584 3.012921 27 C 6.427573 3.618454 2.346091 2.654438 3.657276 28 C 7.590286 4.070319 1.346332 4.037274 4.668799 29 C 7.835933 3.614001 2.350057 4.948441 5.139512 30 C 6.923999 2.343793 3.605867 4.797163 4.700753 31 C 5.610638 1.356952 4.059869 3.683418 3.672587 32 H 8.042967 6.912014 6.817537 4.792460 3.126637 33 H 6.810443 3.413742 5.071580 4.312591 2.133332 34 H 4.118744 4.772470 5.744967 0.977292 3.239725 35 H 2.847545 2.278042 6.220741 3.355054 4.117340 36 H 2.453638 7.246025 10.610099 6.049414 6.881905 37 H 4.423387 8.706400 11.363871 6.572738 7.289973 38 H 6.768909 10.780687 12.683235 7.976351 8.785512 39 H 7.115220 9.734264 9.769406 5.797200 7.455039 40 H 4.919307 7.364934 7.984182 3.631920 5.624691 41 H 6.569801 4.507247 2.584566 2.261076 3.778127 42 H 8.867535 4.502978 2.590885 5.991412 6.106855 43 H 7.360233 2.554600 4.506157 5.763608 5.426956 44 H 4.183808 2.295735 6.144391 3.359279 2.073743 45 H 3.538321 3.824625 6.766955 2.722056 2.044135 46 H 4.193654 4.642429 5.468624 2.623059 5.181060 47 H 3.433567 4.388199 6.570001 3.939739 5.961105 48 H 4.592871 3.472055 4.882128 3.366871 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432611 0.000000 9 N 9.149265 11.237313 7.628234 0.000000 10 C 1.317533 1.358382 5.739102 9.921159 0.000000 11 C 2.200627 1.319500 5.665802 11.311904 2.087752 12 C 2.439873 3.603095 3.364708 10.017391 3.477220 13 C 3.301296 4.419161 2.967135 9.999873 4.296951 14 C 4.615488 5.900661 2.476434 10.045381 5.733947 15 C 5.743533 6.938410 3.180580 10.374802 6.788718 16 C 4.729653 6.442599 1.300666 8.885578 5.999330 17 C 6.068912 8.068113 2.302819 7.749408 7.381050 18 C 5.264262 7.382538 1.381664 6.857068 6.567440 19 C 8.224919 10.370674 6.488141 1.157405 9.082117 20 C 5.637724 7.871338 2.467401 5.383580 6.859022 21 C 6.541322 8.786201 3.729550 4.825828 7.717238 22 C 7.255410 9.500456 4.874465 3.505107 8.323725 23 C 7.174388 9.384621 5.086545 2.591374 8.151755 24 C 6.358371 8.531342 4.254270 3.505655 7.340051 25 C 5.537564 7.736008 2.876124 4.827037 6.652797 26 C 4.022993 4.375545 4.426774 11.337371 4.657853 27 C 4.395443 4.489934 5.188276 11.514701 4.783501 28 C 5.476116 5.062858 6.534211 12.830033 5.627234 29 C 6.166157 5.513878 7.205032 13.913366 6.297130 30 C 5.907445 5.417137 6.681962 13.776644 6.201907 31 C 4.903025 4.865863 5.356561 12.553367 5.429952 32 H 2.098294 2.150995 6.361567 9.625168 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250233 5.039398 1.919907 8.150980 4.393031 35 H 5.092200 6.131668 3.316636 10.936946 6.147863 36 H 6.943814 8.962660 3.345273 7.701461 8.240418 37 H 6.912020 9.107174 4.065519 5.629614 8.110996 38 H 8.083010 10.306153 5.830622 3.487294 9.118401 39 H 6.613846 8.678309 4.894424 3.488332 7.476710 40 H 5.131962 7.228443 2.532327 5.639995 6.226040 41 H 4.190993 4.563757 4.939641 10.716487 4.592850 42 H 7.111507 6.237765 8.277653 14.915632 7.120095 43 H 6.700891 6.082262 7.437736 14.683269 6.966968 44 H 3.266067 3.955196 4.073738 10.944527 4.121088 45 H 2.527304 4.182736 2.756271 9.189051 3.751298 46 H 5.641320 6.969598 3.005535 9.657307 6.671872 47 H 6.641894 7.926186 3.474336 10.554235 7.748351 48 H 6.090517 6.952428 4.187094 11.338875 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976853 2.526393 1.506939 2.481673 17 C 7.239226 4.809192 4.825265 3.916772 4.665013 18 C 6.686486 4.391023 4.274989 3.672852 4.350972 19 C 10.358502 8.947689 8.922361 8.919753 9.277947 20 C 7.391769 5.362231 5.284862 4.937154 5.489375 21 C 8.368565 6.395461 6.521925 6.142966 6.775341 22 C 9.240989 7.469335 7.586048 7.340184 7.892904 23 C 9.242378 7.658013 7.620099 7.538595 7.942922 24 C 8.367766 6.821662 6.596153 6.599912 6.886187 25 C 7.400081 5.630711 5.345059 5.240328 5.575323 26 C 3.313176 2.515603 1.525463 2.537329 2.997996 27 C 3.738924 3.583959 2.536365 3.621037 3.662657 28 C 4.396492 4.719065 3.806066 4.763655 4.651903 29 C 4.696329 5.076560 4.348409 5.118543 5.091854 30 C 4.359018 4.386288 3.844260 4.417086 4.634198 31 C 3.668921 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464035 5.221941 6.637959 7.639065 33 H 1.080374 2.860613 3.598096 4.874940 5.922511 34 H 4.402015 2.664051 1.930562 2.481865 3.077046 35 H 4.909902 2.738127 2.163833 1.091723 2.153310 36 H 8.162123 5.770333 5.884800 4.952558 5.661528 37 H 8.609073 6.547691 6.810601 6.305280 7.047593 38 H 10.072819 8.327292 8.545059 8.269007 8.869981 39 H 8.617774 7.278189 6.938102 7.076293 7.229280 40 H 6.859936 5.149679 4.633921 4.619291 4.804872 41 H 4.034854 3.830483 2.733433 3.865116 3.816600 42 H 5.526360 6.123513 5.431217 6.168416 6.054662 43 H 4.999481 5.062630 4.689744 5.088639 5.344960 44 H 2.720244 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176736 2.737725 4.183442 46 H 6.079810 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884024 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869693 6.254449 5.761904 10.288421 6.767349 27 C 4.877298 7.243261 6.561712 10.530332 7.377812 28 C 6.126837 8.530624 7.910376 11.865961 8.755130 29 C 6.576017 8.989338 8.553933 12.910052 9.549224 30 C 5.870153 8.219095 7.962904 12.722841 9.093086 31 C 4.531461 6.861652 6.611899 11.479223 7.764551 32 H 6.785726 7.984649 7.082791 8.880405 7.163837 33 H 5.739850 7.647297 7.230531 11.274136 8.085514 34 H 2.440576 4.189891 3.175289 7.094584 3.780698 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742030 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775029 6.920302 42 H 7.639173 10.054607 9.629459 13.928012 10.619022 43 H 6.510932 8.775453 8.659524 13.611423 9.864672 44 H 3.387553 5.160649 5.010414 9.858802 6.122900 45 H 2.569595 3.956146 3.547217 8.105836 4.479174 46 H 2.769332 4.791461 4.198197 8.597403 5.102191 47 H 2.685130 4.464742 4.392200 9.447996 5.588156 48 H 3.436934 5.698751 5.407208 10.257784 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070833 9.025834 7.925219 6.718575 27 C 8.702362 9.609278 9.365982 8.151925 7.069585 28 C 10.082465 10.990691 10.724892 9.489882 8.430600 29 C 10.839070 11.846251 11.706688 10.527058 9.387247 30 C 10.316609 11.422695 11.445183 10.360495 9.133001 31 C 8.963093 10.091953 10.173921 9.140490 7.882352 32 H 7.932061 8.370585 8.093653 7.335638 6.839896 33 H 9.088253 10.046398 10.106997 9.216741 8.168243 34 H 5.105105 5.995799 5.839288 4.726782 3.539093 35 H 6.797045 8.065452 8.393845 7.543032 6.170828 36 H 2.929235 4.246297 5.260326 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056436 8.681530 7.414563 6.433122 42 H 11.915784 12.912225 12.744279 11.544220 10.425862 43 H 11.040894 12.199062 12.305120 11.267108 10.007125 44 H 7.076806 8.229012 8.539949 7.771942 6.543451 45 H 5.409925 6.503095 6.797948 6.086226 4.904906 46 H 6.455304 7.445013 7.325349 6.172322 4.940658 47 H 6.782596 7.941486 8.097286 7.135723 5.821667 48 H 7.837347 8.942430 8.944962 7.838038 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626300 5.613453 6.430366 7.190226 7.201210 33 H 3.165552 3.688750 4.093406 4.082928 3.606013 34 H 3.200429 3.617310 4.999650 5.880576 5.636117 35 H 2.762667 4.037394 4.989144 5.046245 4.094211 36 H 7.308996 8.318915 9.601052 10.029754 9.215692 37 H 8.331548 9.142554 10.508423 11.151112 10.504494 38 H 10.046128 10.630324 12.013487 12.839014 12.368974 39 H 8.149178 8.191928 9.477353 10.607100 10.581917 40 H 5.904976 6.139343 7.478301 8.484638 8.322833 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708031 6.129184 5.423438 46 H 3.319640 3.649068 4.727848 5.433581 5.217390 47 H 4.007878 4.724287 5.633892 5.957081 5.405072 48 H 2.671972 3.194767 3.927386 4.236571 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466816 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023627 4.981185 0.000000 35 H 2.827909 7.126650 4.780187 3.483850 0.000000 36 H 7.860918 8.795563 8.574458 5.230539 5.211480 37 H 9.129070 8.393195 9.261698 5.632895 6.806449 38 H 11.022807 9.123291 10.880939 7.018007 8.931544 39 H 9.437720 7.382144 9.493404 5.012815 8.081811 40 H 7.130753 6.479295 7.590629 2.756790 5.632942 41 H 3.363415 5.279266 4.251931 3.182749 4.521280 42 H 3.383811 7.968587 4.847275 6.933354 6.052421 43 H 2.132497 7.986996 4.103280 6.554115 4.562711 44 H 2.800019 5.158784 2.677944 3.644742 2.561289 45 H 4.098951 4.602364 3.784037 2.559299 3.028777 46 H 4.242227 7.415055 6.259010 2.653797 3.060115 47 H 4.428846 8.596129 6.840320 3.881971 2.514163 48 H 3.069510 7.887972 5.750344 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708592 2.455974 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815229 10.099843 7.351938 5.456915 42 H 11.091022 12.233368 13.910177 11.583254 9.502997 43 H 9.723189 11.144964 13.113469 11.541362 9.239336 44 H 6.056309 7.087376 9.032856 8.286810 6.107776 45 H 4.864613 5.513160 7.318934 6.656088 4.598707 46 H 5.799014 6.885488 8.468982 6.399593 4.061902 47 H 5.351706 6.963006 8.869599 7.555420 5.164440 48 H 6.691912 8.110870 9.929652 8.105692 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974589 4.513880 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490851 6.387300 6.050752 4.763297 4.411552 47 H 4.893555 6.870193 5.983269 4.909130 4.829105 48 H 3.557954 5.131634 4.544971 4.417823 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515326116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000015 -0.000016 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000146 0.000000714 0.000000223 2 9 0.000000351 0.000001082 0.000000709 3 9 -0.000000462 0.000000435 -0.000000009 4 8 -0.000000199 0.000000038 -0.000000010 5 7 0.000000450 0.000000262 0.000000817 6 7 0.000000828 -0.000000901 -0.000000176 7 7 0.000000897 -0.000000394 0.000000720 8 7 -0.000000115 -0.000000060 -0.000000096 9 7 -0.000000494 -0.000002133 -0.000001123 10 6 0.000001000 -0.000000636 0.000000429 11 6 0.000001183 -0.000000508 -0.000000069 12 6 0.000000394 0.000000313 0.000000475 13 6 0.000000197 0.000000374 0.000000115 14 6 -0.000000223 0.000000522 0.000000150 15 6 -0.000000493 0.000000855 -0.000000077 16 6 -0.000000417 0.000000618 0.000000032 17 6 -0.000000144 0.000000215 0.000000155 18 6 -0.000000165 0.000000012 -0.000000274 19 6 -0.000000374 -0.000001723 -0.000000970 20 6 -0.000000205 -0.000000565 -0.000000239 21 6 -0.000000077 -0.000000651 -0.000000345 22 6 -0.000000094 -0.000001135 -0.000000535 23 6 -0.000000443 -0.000001321 -0.000000758 24 6 -0.000000477 -0.000001177 -0.000000746 25 6 -0.000000460 -0.000000790 -0.000000547 26 6 -0.000000041 0.000000535 0.000000204 27 6 -0.000000231 0.000000401 0.000000048 28 6 -0.000000052 0.000000545 -0.000000001 29 6 -0.000000060 0.000000955 0.000000417 30 6 0.000000145 0.000001133 0.000000527 31 6 0.000000184 0.000000892 0.000000501 32 1 0.000000993 -0.000001119 0.000000216 33 1 0.000000928 0.000000173 0.000000671 34 1 -0.000000145 -0.000000138 -0.000000151 35 1 -0.000000027 0.000000927 0.000000326 36 1 -0.000000031 0.000000218 0.000000070 37 1 0.000000053 -0.000000471 -0.000000181 38 1 -0.000000035 -0.000001225 -0.000000533 39 1 -0.000000664 -0.000001366 -0.000000922 40 1 -0.000000554 -0.000000607 -0.000000613 41 1 -0.000000280 0.000000086 -0.000000142 42 1 -0.000000047 0.000001105 0.000000387 43 1 0.000000280 0.000001421 0.000000726 44 1 0.000000639 0.000000461 0.000000629 45 1 0.000000568 -0.000000029 0.000000309 46 1 -0.000000810 0.000000564 -0.000000286 47 1 -0.000000782 0.000001049 -0.000000061 48 1 -0.000000633 0.000001043 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 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 0.000000313 RMS 0.000000059 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= 4.23D-11 DEPred=-4.44D-11 R=-9.51D-01 Trust test=-9.51D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.80097267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818157D-03 Quartic linear search produced a step of -0.78335. Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 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0.00428 -0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.805632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926438 6.673677 2 9 0 -1.989200 10.819250 2.821681 3 9 0 2.367810 9.375969 -0.054686 4 8 0 1.084456 8.418392 4.470083 5 7 0 1.125823 11.197553 5.089235 6 7 0 2.143320 10.918545 5.935467 7 7 0 2.702042 12.623179 4.566730 8 7 0 -0.492367 7.381516 6.489985 9 7 0 3.769354 4.254690 11.990043 10 6 0 3.060296 11.796700 5.583484 11 6 0 1.480125 12.213142 4.284119 12 6 0 -0.101826 10.427962 5.115946 13 6 0 -0.055080 9.191361 4.179757 14 6 0 -1.351211 8.339295 4.373912 15 6 0 -1.369007 7.117972 3.443995 16 6 0 -1.478380 7.879591 5.803375 17 6 0 -2.193862 7.228659 8.034176 18 6 0 -0.874549 7.012716 7.765492 19 6 0 2.985415 4.722484 11.278571 20 6 0 0.121008 6.429786 8.682255 21 6 0 -0.114467 6.371327 10.060172 22 6 0 0.818225 5.810015 10.914137 23 6 0 2.013895 5.301820 10.397215 24 6 0 2.264409 5.361833 9.023733 25 6 0 1.322465 5.922321 8.177953 26 6 0 0.069878 9.649346 2.730042 27 6 0 1.179049 9.294866 1.966308 28 6 0 1.283537 9.734267 0.658465 29 6 0 0.320772 10.524760 0.057932 30 6 0 -0.791030 10.885641 0.808388 31 6 0 -0.892843 10.445728 2.114714 32 1 0 4.018872 11.848094 6.080659 33 1 0 0.825013 12.618446 3.526646 34 1 0 0.912616 7.973328 5.323013 35 1 0 -2.207698 8.974830 4.140715 36 1 0 -2.744126 7.002865 8.934787 37 1 0 -1.027552 6.782097 10.475294 38 1 0 0.628890 5.770805 11.980387 39 1 0 3.191674 4.967634 8.624563 40 1 0 1.511217 5.963483 7.112503 41 1 0 1.954039 8.677401 2.399042 42 1 0 0.441156 10.847256 -0.969017 43 1 0 -1.579478 11.502607 0.394516 44 1 0 -0.929767 11.081048 4.841449 45 1 0 -0.239978 10.104699 6.146938 46 1 0 -0.486907 6.499188 3.616902 47 1 0 -2.260014 6.514172 3.627459 48 1 0 -1.377293 7.427929 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917735 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647799 4.234231 4.799738 0.000000 5 N 5.482031 3.871470 5.596483 2.847595 0.000000 6 N 5.977155 5.175252 6.189658 3.085338 1.352499 7 N 7.665663 5.320442 5.658053 4.506236 2.188582 8 N 2.551362 5.245472 7.415603 2.764324 4.375246 9 N 9.342020 12.661487 13.163104 9.005270 10.139662 10 C 7.254614 5.837839 6.174822 4.068976 2.084573 11 C 6.630339 4.014707 5.259540 3.819852 1.343563 12 C 4.117885 2.996487 5.825910 2.421317 1.449174 13 C 4.045193 2.869706 4.882109 1.407237 2.499298 14 C 2.847116 2.994433 5.875227 2.438848 3.849289 15 C 3.697780 3.804126 5.594920 2.960309 5.057072 16 C 1.734565 4.218178 7.165836 2.938725 4.277936 17 C 1.718386 6.332798 9.531499 4.986541 5.953579 18 C 2.540037 6.338250 8.789371 4.083301 5.355064 19 C 8.187407 11.551464 12.266990 7.976771 9.148359 20 C 3.984808 7.620151 9.490113 4.756593 6.054011 21 C 4.699681 8.700252 10.839738 6.072642 7.038536 22 C 6.072287 9.922797 11.637539 6.957035 7.940382 23 C 6.758193 10.190953 11.223466 6.760752 7.982668 24 C 6.291554 9.292042 9.926816 5.609864 7.129677 25 C 4.977350 7.977260 8.988703 4.476083 6.116120 26 C 5.273586 2.369995 3.620765 2.360585 3.012932 27 C 6.427569 3.618454 2.346091 2.654439 3.657284 28 C 7.590283 4.070320 1.346332 4.037276 4.668812 29 C 7.835929 3.614001 2.350057 4.948442 5.139530 30 C 6.923993 2.343793 3.605867 4.797164 4.700773 31 C 5.610630 1.356952 4.059869 3.683418 3.672605 32 H 8.042909 6.912046 6.817614 4.792453 3.126637 33 H 6.810452 3.413778 5.071471 4.312522 2.133332 34 H 4.118738 4.772470 5.744967 0.977292 3.239712 35 H 2.847545 2.278042 6.220737 3.355054 4.117347 36 H 2.453638 7.246018 10.610096 6.049408 6.881874 37 H 4.423388 8.706386 11.363852 6.572716 7.289918 38 H 6.768910 10.780681 12.683218 7.976335 8.785471 39 H 7.115219 9.734285 9.769418 5.797223 7.455077 40 H 4.919304 7.364954 7.984197 3.631953 5.624734 41 H 6.569797 4.507247 2.584567 2.261077 3.778127 42 H 8.867532 4.502978 2.590885 5.991413 6.106873 43 H 7.360227 2.554600 4.506157 5.763608 5.426979 44 H 4.183803 2.295734 6.144383 3.359278 2.073746 45 H 3.538286 3.824616 6.766959 2.722058 2.044132 46 H 4.193669 4.642434 5.468623 2.623059 5.181051 47 H 3.433593 4.388202 6.569995 3.939740 5.961103 48 H 4.592886 3.472061 4.882119 3.366869 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445774 6.432589 0.000000 9 N 9.149254 11.237275 7.628234 0.000000 10 C 1.317533 1.358382 5.739077 9.921123 0.000000 11 C 2.200627 1.319500 5.665790 11.311887 2.087752 12 C 2.439870 3.603095 3.364720 10.017412 3.477219 13 C 3.301310 4.419146 2.967139 9.999879 4.296954 14 C 4.615488 5.900653 2.476432 10.045378 5.733943 15 C 5.743538 6.938392 3.180567 10.374781 6.788714 16 C 4.729630 6.442581 1.300667 8.885577 5.999306 17 C 6.068854 8.068080 2.302819 7.749407 7.380994 18 C 5.264222 7.382506 1.381664 6.857067 6.567395 19 C 8.224904 10.370636 6.488141 1.157405 9.082079 20 C 5.637690 7.871303 2.467401 5.383580 6.858977 21 C 6.541252 8.786142 3.729548 4.825828 7.717158 22 C 7.255350 9.500398 4.874463 3.505107 8.323650 23 C 7.174367 9.384584 5.086545 2.591374 8.151714 24 C 6.358388 8.531328 4.254271 3.505655 7.340046 25 C 5.537581 7.735998 2.876126 4.827037 6.652793 26 C 4.023030 4.375545 4.426776 11.337374 4.657881 27 C 4.395495 4.489919 5.188275 11.514701 4.783537 28 C 5.476175 5.062855 6.534210 12.830031 5.627282 29 C 6.166211 5.513897 7.205032 13.913366 6.297185 30 C 5.907489 5.417169 6.681963 13.776648 6.201957 31 C 4.903059 4.865888 5.356563 12.553372 5.429990 32 H 2.098294 2.150995 6.361537 9.625117 1.081061 33 H 3.229553 2.145934 6.159733 12.257677 3.146797 34 H 3.250236 5.039358 1.919907 8.150982 4.393011 35 H 5.092202 6.131679 3.316637 10.936948 6.147869 36 H 6.943746 8.962623 3.345273 7.701460 8.240353 37 H 6.911921 9.107098 4.065515 5.629614 8.110891 38 H 8.082931 10.306081 5.830619 3.487293 9.118307 39 H 6.613896 8.678313 4.894426 3.488332 7.476735 40 H 5.132018 7.228456 2.532331 5.639996 6.226072 41 H 4.191044 4.563720 4.939639 10.716484 4.592875 42 H 7.111564 6.237788 8.277653 14.915632 7.120155 43 H 6.700932 6.082307 7.437738 14.683274 6.967020 44 H 3.266060 3.955209 4.073761 10.944556 4.121089 45 H 2.527286 4.182737 2.756285 9.189082 3.751287 46 H 5.641325 6.969565 3.005518 9.657278 6.671860 47 H 6.641894 7.926172 3.474323 10.554210 7.748344 48 H 6.090532 6.952416 4.187082 11.338852 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391004 1.551714 0.000000 14 C 4.799085 2.544426 1.563223 0.000000 15 C 5.897807 3.918826 2.562555 1.535152 0.000000 16 C 5.462651 2.976853 2.526392 1.506938 2.481673 17 C 7.239211 4.809181 4.825260 3.916772 4.665018 18 C 6.686470 4.391026 4.274988 3.672851 4.350966 19 C 10.358484 8.947708 8.922366 8.919750 9.277927 20 C 7.391753 5.362241 5.284864 4.937152 5.489363 21 C 8.368531 6.395453 6.521917 6.142962 6.775334 22 C 9.240957 7.469334 7.586042 7.340180 7.892893 23 C 9.242360 7.658030 7.620103 7.538592 7.942903 24 C 8.367765 6.821697 6.596168 6.599911 6.886162 25 C 7.400083 5.630745 5.345075 5.240327 5.575299 26 C 3.313156 2.515603 1.525463 2.537329 2.997995 27 C 3.738881 3.583960 2.536365 3.621035 3.662652 28 C 4.396457 4.719065 3.806066 4.763653 4.651900 29 C 4.696317 5.076560 4.348409 5.118542 5.091855 30 C 4.359026 4.386288 3.844260 4.417086 4.634200 31 C 3.668930 3.103774 2.557281 3.122682 3.614925 32 H 3.131461 4.464034 5.221949 6.637955 7.639064 33 H 1.080374 2.860616 3.598060 4.874931 5.922481 34 H 4.401976 2.664057 1.930563 2.481861 3.077036 35 H 4.909915 2.738131 2.163833 1.091723 2.153310 36 H 8.162108 5.770320 5.884794 4.952559 5.661537 37 H 8.609026 6.547664 6.810583 6.305274 7.047593 38 H 10.072777 8.327281 8.545048 8.269002 8.869974 39 H 8.617786 7.278236 6.938125 7.076293 7.229250 40 H 6.859954 5.149731 4.633949 4.619291 4.804840 41 H 4.034795 3.830484 2.733434 3.865113 3.816593 42 H 5.526350 6.123513 5.431217 6.168415 6.054662 43 H 4.999504 5.062629 4.689744 5.088639 5.344965 44 H 2.720263 1.089659 2.184910 2.813080 4.225137 45 H 3.297632 1.089279 2.176735 2.737720 4.183437 46 H 6.079775 4.222639 2.784075 2.169349 1.091280 47 H 6.848219 4.710745 3.511995 2.171219 1.091845 48 H 5.884004 4.244481 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288423 6.767349 27 C 4.877297 7.243257 6.561709 10.530331 7.377810 28 C 6.126835 8.530621 7.910374 11.865959 8.755128 29 C 6.576016 8.989335 8.553931 12.910052 9.549223 30 C 5.870152 8.219092 7.962903 12.722844 9.093087 31 C 4.531460 6.861648 6.611899 11.479227 7.764553 32 H 6.785697 7.984577 7.082734 8.880351 7.163778 33 H 5.739849 7.647303 7.230529 11.274124 8.085508 34 H 2.440573 4.189885 3.175286 7.094585 3.780697 35 H 2.120352 4.267124 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784572 4.022159 2.686851 4.590147 2.148079 41 H 4.899743 7.145535 6.290538 9.775026 6.920299 42 H 7.639172 10.054604 9.629457 13.928011 10.619020 43 H 6.510931 8.775449 8.659523 13.611427 9.864674 44 H 3.387566 5.160654 5.010430 9.858830 6.122921 45 H 2.569587 3.956127 3.547219 8.105865 4.479189 46 H 2.769331 4.791464 4.198187 8.597375 5.102173 47 H 2.685132 4.464754 4.392196 9.447972 5.588144 48 H 3.436934 5.698756 5.407203 10.257762 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025837 7.925231 6.718588 27 C 8.702351 9.609268 9.365981 8.151934 7.069595 28 C 10.082454 10.990681 10.724890 9.489890 8.430608 29 C 10.839061 11.846242 11.706688 10.527067 9.387256 30 C 10.316602 11.422690 11.445185 10.360505 9.133011 31 C 8.963086 10.091949 10.173925 9.140502 7.882364 32 H 7.931960 8.370487 8.093596 7.335627 6.839886 33 H 9.088238 10.046382 10.106986 9.216738 8.168244 34 H 5.105093 5.995790 5.839289 4.726794 3.539108 35 H 6.797045 8.065452 8.393846 7.543035 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263752 9.056424 8.681526 7.414570 6.433130 42 H 11.915774 12.912216 12.744278 11.544228 10.425870 43 H 11.040888 12.199058 12.305124 11.267119 10.007135 44 H 7.076812 8.229023 8.539975 7.771982 6.543491 45 H 5.409919 6.503099 6.797974 6.086271 4.904950 46 H 6.455291 7.444996 7.325322 6.172288 4.940626 47 H 6.782594 7.941478 8.097265 7.135690 5.821636 48 H 7.837340 8.942418 8.944942 7.838013 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626338 5.613506 6.430436 7.190298 7.201271 33 H 3.165496 3.688656 4.093312 4.082862 3.605986 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037391 4.989141 5.046242 4.094209 36 H 7.308991 8.318911 9.601049 10.029751 9.215688 37 H 8.331530 9.142535 10.508405 11.151095 10.504479 38 H 10.046116 10.630309 12.013472 12.839001 12.368964 39 H 8.149197 8.191945 9.477367 10.607115 10.581934 40 H 5.904999 6.139363 7.478319 8.484655 8.322851 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987980 4.920354 4.975473 4.040174 45 H 3.461001 4.488556 5.708034 6.129183 5.423434 46 H 3.319642 3.649067 4.727849 5.433584 5.217395 47 H 4.007876 4.724282 5.633888 5.957079 5.405073 48 H 2.671969 3.194759 3.927380 4.236570 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466861 0.000000 33 H 3.108904 4.161388 0.000000 34 H 4.434594 5.023611 4.981137 0.000000 35 H 2.827908 7.126654 4.780205 3.483848 0.000000 36 H 7.860913 8.795479 8.574468 5.230533 5.211481 37 H 9.129054 8.393065 9.261677 5.632875 6.806447 38 H 11.022798 9.123169 10.880918 7.017993 8.931544 39 H 9.437739 7.382170 9.493406 5.012837 8.081815 40 H 7.130773 6.479328 7.590638 2.756823 5.632945 41 H 3.363415 5.279312 4.251826 3.182748 4.521276 42 H 3.383811 7.968667 4.847211 6.933353 6.052418 43 H 2.132497 7.987058 4.103281 6.554115 4.562710 44 H 2.800013 5.158782 2.677975 3.644750 2.561306 45 H 4.098946 4.602350 3.784053 2.559310 3.028771 46 H 4.242232 7.415048 6.258961 2.653784 3.060115 47 H 4.428847 8.596123 6.840302 3.881961 2.514162 48 H 3.069513 7.887984 5.750308 3.754774 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815208 10.099826 7.351954 5.456936 42 H 11.091019 12.233351 13.910164 11.583268 9.503012 43 H 9.723185 11.144950 13.113460 11.541379 9.239353 44 H 6.056311 7.087366 9.032858 8.286861 6.107829 45 H 4.864590 5.513132 7.318927 6.656148 4.598769 46 H 5.799020 6.885483 8.468968 6.399553 4.061860 47 H 5.351722 6.963016 8.869598 7.555378 5.164395 48 H 6.691921 8.110868 9.929643 8.105662 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974580 4.513873 0.000000 45 H 4.571390 7.186943 6.069494 1.770132 0.000000 46 H 3.490846 6.387304 6.050759 4.763306 4.411548 47 H 4.893548 6.870191 5.983271 4.909144 4.829100 48 H 3.557943 5.131633 4.544977 4.417832 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522787808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000010 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000010 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000209 0.000000649 0.000000294 2 9 0.000000393 0.000001106 0.000000699 3 9 -0.000000406 0.000000405 -0.000000029 4 8 -0.000000123 -0.000000134 -0.000000132 5 7 0.000000772 0.000000219 0.000000230 6 7 0.000000970 -0.000001071 0.000000102 7 7 0.000000556 -0.000000431 0.000000579 8 7 -0.000000210 0.000000106 0.000000021 9 7 -0.000000466 -0.000002109 -0.000001118 10 6 0.000001023 -0.000000754 0.000000220 11 6 0.000001004 -0.000000002 0.000000450 12 6 0.000000439 0.000000235 0.000000448 13 6 0.000000059 0.000000160 0.000000254 14 6 -0.000000219 0.000000698 -0.000000020 15 6 -0.000000623 0.000000818 -0.000000069 16 6 0.000000076 0.000000367 0.000000171 17 6 -0.000000046 0.000000255 0.000000102 18 6 -0.000000127 -0.000000027 -0.000000342 19 6 -0.000000441 -0.000001755 -0.000000970 20 6 -0.000000240 -0.000000516 -0.000000340 21 6 -0.000000132 -0.000000738 -0.000000362 22 6 -0.000000209 -0.000001092 -0.000000521 23 6 -0.000000290 -0.000001366 -0.000000791 24 6 -0.000000452 -0.000001161 -0.000000739 25 6 -0.000000481 -0.000000652 -0.000000536 26 6 0.000000021 0.000000583 0.000000316 27 6 -0.000000018 0.000000342 -0.000000067 28 6 -0.000000217 0.000000627 0.000000021 29 6 -0.000000030 0.000000928 0.000000438 30 6 0.000000227 0.000001116 0.000000487 31 6 -0.000000020 0.000001039 0.000000392 32 1 0.000001026 -0.000001165 0.000000213 33 1 0.000000964 0.000000167 0.000000827 34 1 -0.000000169 -0.000000116 -0.000000097 35 1 -0.000000018 0.000001005 0.000000364 36 1 -0.000000061 0.000000241 0.000000047 37 1 0.000000066 -0.000000545 -0.000000160 38 1 -0.000000064 -0.000001260 -0.000000510 39 1 -0.000000643 -0.000001323 -0.000000931 40 1 -0.000000520 -0.000000606 -0.000000580 41 1 -0.000000287 0.000000063 -0.000000131 42 1 -0.000000059 0.000001100 0.000000420 43 1 0.000000297 0.000001422 0.000000757 44 1 0.000000588 0.000000430 0.000000506 45 1 0.000000482 0.000000089 0.000000429 46 1 -0.000000761 0.000000557 -0.000000264 47 1 -0.000000777 0.000001055 -0.000000055 48 1 -0.000000646 0.000001044 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000098 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -5.64D-11 DEPred=-1.81D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.72270395D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23570 0.76430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25992 -0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96043 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 -0.00000 0.00000 0.00000 1.90809 A31 1.90144 0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 -0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 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A73 2.07462 0.00000 -0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 0.00000 2.14055 A75 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 -0.00000 0.00000 2.12244 A80 2.08143 -0.00000 -0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 -0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 A85 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 D2 3.11345 -0.00000 -0.00000 0.00000 -0.00000 3.11345 D3 0.00683 0.00000 -0.00000 0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 -0.00000 0.00000 -0.00000 -3.11455 D5 1.27113 -0.00000 -0.00001 0.00000 -0.00001 1.27112 D6 -0.83631 -0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.169770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926426 6.673674 2 9 0 -1.989186 10.819258 2.821693 3 9 0 2.367810 9.375961 -0.054687 4 8 0 1.084458 8.418374 4.470080 5 7 0 1.125833 11.197553 5.089222 6 7 0 2.143362 10.918528 5.935410 7 7 0 2.702016 12.623218 4.566714 8 7 0 -0.492367 7.381517 6.489990 9 7 0 3.769347 4.254694 11.990057 10 6 0 3.060314 11.796708 5.583427 11 6 0 1.480097 12.213172 4.284127 12 6 0 -0.101810 10.427953 5.115951 13 6 0 -0.055073 9.191353 4.179760 14 6 0 -1.351209 8.339296 4.373916 15 6 0 -1.369019 7.117977 3.443994 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193867 7.228646 8.034174 18 6 0 -0.874553 7.012710 7.765494 19 6 0 2.985408 4.722487 11.278582 20 6 0 0.121004 6.429782 8.682259 21 6 0 -0.114482 6.371306 10.060174 22 6 0 0.818208 5.809996 10.914141 23 6 0 2.013889 5.301820 10.397225 24 6 0 2.264415 5.361850 9.023745 25 6 0 1.322471 5.922337 8.177963 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179053 9.294859 1.966308 28 6 0 1.283540 9.734262 0.658467 29 6 0 0.320778 10.524760 0.057937 30 6 0 -0.791021 10.885646 0.808397 31 6 0 -0.892833 10.445730 2.114722 32 1 0 4.018905 11.848100 6.080575 33 1 0 0.824955 12.618492 3.526689 34 1 0 0.912619 7.973317 5.323014 35 1 0 -2.207693 8.974840 4.140722 36 1 0 -2.744135 7.002847 8.934782 37 1 0 -1.027576 6.782060 10.475292 38 1 0 0.628865 5.770773 11.980389 39 1 0 3.191687 4.967667 8.624579 40 1 0 1.511232 5.963511 7.112515 41 1 0 1.954040 8.677389 2.399040 42 1 0 0.441161 10.847258 -0.969012 43 1 0 -1.579466 11.502616 0.394527 44 1 0 -0.929757 11.081035 4.841465 45 1 0 -0.239947 10.104688 6.146945 46 1 0 -0.486922 6.499186 3.616896 47 1 0 -2.260029 6.514183 3.627458 48 1 0 -1.377306 7.427938 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917738 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482051 3.871452 5.596473 2.847610 0.000000 6 N 5.977199 5.175233 6.189601 3.085327 1.352499 7 N 7.665681 5.320409 5.658067 4.506279 2.188582 8 N 2.551362 5.245467 7.415606 2.764323 4.375255 9 N 9.342020 12.661480 13.163112 9.005270 10.139673 10 C 7.254651 5.837811 6.174781 4.068992 2.084573 11 C 6.630346 4.014677 5.259573 3.819895 1.343563 12 C 4.117898 2.996486 5.825909 2.421319 1.449174 13 C 4.045199 2.869705 4.882109 1.407237 2.499300 14 C 2.847115 2.994431 5.875228 2.438847 3.849290 15 C 3.697770 3.804122 5.594922 2.960309 5.057074 16 C 1.734566 4.218177 7.165837 2.938725 4.277946 17 C 1.718386 6.332799 9.531502 4.986544 5.953601 18 C 2.540037 6.338248 8.789375 4.083303 5.355080 19 C 8.187407 11.551457 12.266998 7.976772 9.148370 20 C 3.984808 7.620146 9.490118 4.756594 6.054026 21 C 4.699680 8.700253 10.839748 6.072651 7.038565 22 C 6.072287 9.922796 11.637550 6.957043 7.940408 23 C 6.758193 10.190947 11.223473 6.760753 7.982681 24 C 6.291555 9.292032 9.926818 5.609857 7.129675 25 C 4.977351 7.977251 8.988703 4.476074 6.116117 26 C 5.273589 2.369995 3.620765 2.360585 3.012921 27 C 6.427571 3.618454 2.346091 2.654440 3.657276 28 C 7.590284 4.070320 1.346332 4.037276 4.668799 29 C 7.835929 3.614001 2.350057 4.948442 5.139513 30 C 6.923994 2.343793 3.605867 4.797164 4.700754 31 C 5.610633 1.356952 4.059869 3.683418 3.672588 32 H 8.042956 6.912017 6.817553 4.792462 3.126637 33 H 6.810440 3.413745 5.071555 4.312578 2.133332 34 H 4.118743 4.772469 5.744968 0.977292 3.239725 35 H 2.847545 2.278039 6.220738 3.355054 4.117341 36 H 2.453638 7.246019 10.610099 6.049413 6.881899 37 H 4.423387 8.706391 11.363865 6.572730 7.289959 38 H 6.768910 10.780682 12.683232 7.976346 8.785505 39 H 7.115219 9.734271 9.769416 5.797211 7.455064 40 H 4.919305 7.364941 7.984192 3.631934 5.624716 41 H 6.569800 4.507247 2.584567 2.261078 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106855 43 H 7.360227 2.554600 4.506157 5.763608 5.426958 44 H 4.183800 2.295734 6.144391 3.359279 2.073744 45 H 3.538312 3.824623 6.766955 2.722054 2.044135 46 H 4.193660 4.642431 5.468624 2.623059 5.181059 47 H 3.433578 4.388198 6.569997 3.939740 5.961105 48 H 4.592877 3.472056 4.882123 3.366869 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432613 0.000000 9 N 9.149276 11.237322 7.628234 0.000000 10 C 1.317533 1.358382 5.739105 9.921169 0.000000 11 C 2.200627 1.319500 5.665804 11.311913 2.087752 12 C 2.439872 3.603095 3.364712 10.017400 3.477220 13 C 3.301297 4.419160 2.967136 9.999876 4.296953 14 C 4.615488 5.900661 2.476433 10.045380 5.733948 15 C 5.743532 6.938408 3.180575 10.374795 6.788718 16 C 4.729651 6.442597 1.300667 8.885578 5.999329 17 C 6.068904 8.068107 2.302819 7.749407 7.381042 18 C 5.264260 7.382536 1.381664 6.857068 6.567438 19 C 8.224929 10.370681 6.488141 1.157405 9.082126 20 C 5.637726 7.871340 2.467401 5.383580 6.859024 21 C 6.541312 8.786192 3.729549 4.825828 7.717227 22 C 7.255405 9.500450 4.874464 3.505107 8.323718 23 C 7.174396 9.384627 5.086545 2.591374 8.151762 24 C 6.358391 8.531359 4.254270 3.505655 7.340071 25 C 5.537583 7.736024 2.876125 4.827037 6.652815 26 C 4.022997 4.375546 4.426775 11.337373 4.657858 27 C 4.395448 4.489934 5.188277 11.514704 4.783508 28 C 5.476122 5.062859 6.534212 12.830036 5.627242 29 C 6.166162 5.513881 7.205032 13.913368 6.297138 30 C 5.907449 5.417141 6.681962 13.776646 6.201914 31 C 4.903027 4.865867 5.356561 12.553369 5.429957 32 H 2.098294 2.150995 6.361569 9.625179 1.081061 33 H 3.229553 2.145934 6.159740 12.257697 3.146797 34 H 3.250235 5.039396 1.919908 8.150981 4.393033 35 H 5.092201 6.131670 3.316636 10.936947 6.147865 36 H 6.943804 8.962653 3.345273 7.701460 8.240407 37 H 6.912000 9.107156 4.065518 5.629614 8.110973 38 H 8.082998 10.306141 5.830621 3.487293 9.118386 39 H 6.613876 8.678335 4.894425 3.488332 7.476742 40 H 5.131993 7.228469 2.532329 5.639995 6.226071 41 H 4.190998 4.563754 4.939642 10.716490 4.592856 42 H 7.111512 6.237769 8.277653 14.915635 7.120104 43 H 6.700895 6.082268 7.437735 14.683272 6.966975 44 H 3.266066 3.955199 4.073743 10.944536 4.121088 45 H 2.527300 4.182735 2.756276 9.189060 3.751295 46 H 5.641320 6.969595 3.005529 9.657297 6.671872 47 H 6.641894 7.926185 3.474332 10.554227 7.748351 48 H 6.090515 6.952425 4.187089 11.338867 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897821 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976853 2.526393 1.506939 2.481673 17 C 7.239223 4.809188 4.825263 3.916772 4.665015 18 C 6.686486 4.391024 4.274988 3.672852 4.350970 19 C 10.358509 8.947697 8.922364 8.919752 9.277940 20 C 7.391772 5.362235 5.284863 4.937153 5.489371 21 C 8.368560 6.395458 6.521922 6.142965 6.775339 22 C 9.240987 7.469335 7.586046 7.340183 7.892900 23 C 9.242384 7.658020 7.620101 7.538594 7.942915 24 C 8.367780 6.821676 6.596159 6.599912 6.886178 25 C 7.400095 5.630725 5.345065 5.240328 5.575315 26 C 3.313169 2.515603 1.525463 2.537329 2.997995 27 C 3.738912 3.583959 2.536365 3.621036 3.662655 28 C 4.396481 4.719065 3.806066 4.763654 4.651901 29 C 4.696321 5.076559 4.348409 5.118541 5.091853 30 C 4.359014 4.386288 3.844260 4.417084 4.634197 31 C 3.668919 3.103773 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637960 7.639067 33 H 1.080374 2.860614 3.598088 4.874936 5.922502 34 H 4.402009 2.664053 1.930563 2.481864 3.077043 35 H 4.909903 2.738129 2.163833 1.091722 2.153310 36 H 8.162120 5.770329 5.884798 4.952559 5.661532 37 H 8.609061 6.547680 6.810594 6.305277 7.047594 38 H 10.072812 8.327288 8.545055 8.269005 8.869979 39 H 8.617795 7.278208 6.938112 7.076294 7.229269 40 H 6.859956 5.149700 4.633932 4.619291 4.804860 41 H 4.034841 3.830483 2.733434 3.865115 3.816598 42 H 5.526353 6.123512 5.431217 6.168414 6.054660 43 H 4.999480 5.062629 4.689744 5.088637 5.344960 44 H 2.720249 1.089659 2.184909 2.813069 4.225128 45 H 3.297627 1.089279 2.176735 2.737726 4.183442 46 H 6.079802 4.222639 2.784075 2.169349 1.091280 47 H 6.848228 4.710744 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288423 6.767350 27 C 4.877298 7.243260 6.561712 10.530335 7.377813 28 C 6.126836 8.530623 7.910376 11.865964 8.755131 29 C 6.576015 8.989336 8.553932 12.910054 9.549224 30 C 5.870151 8.219092 7.962902 12.722843 9.093086 31 C 4.531459 6.861649 6.611898 11.479225 7.764551 32 H 6.785725 7.984638 7.082788 8.880414 7.163838 33 H 5.739849 7.647297 7.230532 11.274143 8.085517 34 H 2.440576 4.189890 3.175289 7.094585 3.780699 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742031 2.723898 4.581610 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401500 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899746 7.145539 6.290543 9.775031 6.920304 42 H 7.639172 10.054604 9.629458 13.928014 10.619022 43 H 6.510929 8.775449 8.659522 13.611425 9.864672 44 H 3.387553 5.160646 5.010416 9.858810 6.122904 45 H 2.569595 3.956141 3.547218 8.105844 4.479179 46 H 2.769332 4.791462 4.198194 8.597393 5.102185 47 H 2.685132 4.464748 4.392199 9.447988 5.588153 48 H 3.436935 5.698753 5.407206 10.257776 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025836 7.925225 6.718581 27 C 8.702359 9.609276 9.365984 8.151931 7.069592 28 C 10.082462 10.990690 10.724894 9.489889 8.430606 29 C 10.839067 11.846248 11.706690 10.527064 9.387252 30 C 10.316606 11.422693 11.445184 10.360500 9.133005 31 C 8.963089 10.091951 10.173922 9.140495 7.882357 32 H 7.932047 8.370575 8.093660 7.335661 6.839917 33 H 9.088251 10.046398 10.107003 9.216752 8.168253 34 H 5.105101 5.995796 5.839289 4.726787 3.539100 35 H 6.797045 8.065452 8.393846 7.543033 6.170830 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263763 9.056435 8.681532 7.414570 6.433129 42 H 11.915780 12.912223 12.744280 11.544226 10.425867 43 H 11.040890 12.199059 12.305122 11.267113 10.007129 44 H 7.076803 8.229012 8.539955 7.771955 6.543464 45 H 5.409921 6.503095 6.797955 6.086240 4.904921 46 H 6.455300 7.445007 7.325339 6.172310 4.940647 47 H 6.782596 7.941484 8.097279 7.135711 5.821656 48 H 7.837345 8.942426 8.944955 7.838029 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613465 6.430380 7.190239 7.201220 33 H 3.165537 3.688728 4.093383 4.082909 3.606002 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046241 4.094207 36 H 7.308993 8.318915 9.601051 10.029752 9.215688 37 H 8.331540 9.142548 10.508417 11.151105 10.504487 38 H 10.046124 10.630320 12.013483 12.839009 12.368970 39 H 8.149187 8.191938 9.477362 10.607109 10.581925 40 H 5.904986 6.139354 7.478311 8.484647 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040181 45 H 3.461002 4.488553 5.708031 6.129183 5.423437 46 H 3.319641 3.649068 4.727849 5.433582 5.217391 47 H 4.007876 4.724284 5.633889 5.957078 5.405070 48 H 2.671969 3.194762 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466823 0.000000 33 H 3.108913 4.161388 0.000000 34 H 4.434594 5.023630 4.981177 0.000000 35 H 2.827906 7.126652 4.780188 3.483850 0.000000 36 H 7.860914 8.795549 8.574458 5.230538 5.211481 37 H 9.129062 8.393168 9.261690 5.632887 6.806448 38 H 11.022803 9.123272 10.880935 7.018002 8.931544 39 H 9.437729 7.382181 9.493420 5.012825 8.081813 40 H 7.130761 6.479329 7.590645 2.756804 5.632943 41 H 3.363415 5.279278 4.251909 3.182751 4.521278 42 H 3.383811 7.968601 4.847256 6.933354 6.052417 43 H 2.132497 7.987005 4.103274 6.554115 4.562708 44 H 2.800019 5.158783 2.677952 3.644744 2.561293 45 H 4.098950 4.602360 3.784041 2.559300 3.028780 46 H 4.242228 7.415057 6.258999 2.653793 3.060115 47 H 4.428844 8.596131 6.840312 3.881968 2.514162 48 H 3.069509 7.887974 5.750332 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221488 8.815223 10.099840 7.351948 5.456927 42 H 11.091020 12.233361 13.910173 11.583263 9.503005 43 H 9.723185 11.144957 13.113464 11.541370 9.239343 44 H 6.056304 7.087367 9.032852 8.286828 6.107794 45 H 4.864608 5.513149 7.318930 6.656108 4.598728 46 H 5.799016 6.885486 8.468977 6.399579 4.061886 47 H 5.351713 6.963011 8.869600 7.555405 5.164424 48 H 6.691916 8.110869 9.929649 8.105681 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490851 6.387301 6.050754 4.763299 4.411551 47 H 4.893552 6.870190 5.983266 4.909132 4.829106 48 H 3.557948 5.131631 4.544971 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516480119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000022 0.000000720 0.000000224 2 9 0.000000302 0.000001126 0.000000622 3 9 -0.000000381 0.000000414 -0.000000075 4 8 -0.000000168 -0.000000033 -0.000000121 5 7 0.000000800 -0.000000700 0.000000100 6 7 0.000000526 -0.000000142 0.000000574 7 7 0.000001420 -0.000000927 0.000000167 8 7 -0.000000215 0.000000039 -0.000000106 9 7 -0.000000495 -0.000002093 -0.000001148 10 6 0.000000865 -0.000000695 0.000000213 11 6 0.000000655 0.000000429 0.000001055 12 6 0.000000581 0.000000046 0.000000281 13 6 -0.000000006 0.000000396 0.000000166 14 6 -0.000000147 0.000000624 0.000000186 15 6 -0.000000630 0.000000822 -0.000000052 16 6 -0.000000193 0.000000455 0.000000071 17 6 -0.000000080 0.000000251 0.000000065 18 6 -0.000000142 -0.000000072 -0.000000159 19 6 -0.000000407 -0.000001780 -0.000000952 20 6 -0.000000235 -0.000000506 -0.000000337 21 6 -0.000000080 -0.000000670 -0.000000327 22 6 -0.000000132 -0.000001103 -0.000000556 23 6 -0.000000373 -0.000001329 -0.000000736 24 6 -0.000000521 -0.000001156 -0.000000774 25 6 -0.000000415 -0.000000792 -0.000000565 26 6 0.000000079 0.000000500 0.000000224 27 6 -0.000000207 0.000000377 0.000000090 28 6 -0.000000172 0.000000565 0.000000128 29 6 -0.000000021 0.000000957 0.000000325 30 6 0.000000127 0.000001140 0.000000549 31 6 0.000000218 0.000000936 0.000000491 32 1 0.000000975 -0.000001151 0.000000150 33 1 0.000000898 0.000000240 0.000000606 34 1 -0.000000163 -0.000000117 -0.000000175 35 1 -0.000000024 0.000000932 0.000000369 36 1 -0.000000033 0.000000241 0.000000073 37 1 0.000000053 -0.000000488 -0.000000153 38 1 -0.000000053 -0.000001226 -0.000000514 39 1 -0.000000639 -0.000001363 -0.000000941 40 1 -0.000000532 -0.000000617 -0.000000588 41 1 -0.000000295 0.000000096 -0.000000146 42 1 -0.000000059 0.000001104 0.000000398 43 1 0.000000264 0.000001430 0.000000726 44 1 0.000000690 0.000000479 0.000000599 45 1 0.000000556 0.000000046 0.000000323 46 1 -0.000000771 0.000000558 -0.000000271 47 1 -0.000000759 0.000001035 -0.000000074 48 1 -0.000000637 0.000001003 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000059 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.32D-11 DEPred=-9.17D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-9.70672882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80627 0.19373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 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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 0.000005 0.000004 NO Predicted change in Energy=-1.478768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926425 6.673674 2 9 0 -1.989188 10.819257 2.821689 3 9 0 2.367813 9.375960 -0.054684 4 8 0 1.084456 8.418377 4.470082 5 7 0 1.125831 11.197554 5.089226 6 7 0 2.143352 10.918534 5.935424 7 7 0 2.702024 12.623206 4.566712 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769350 4.254695 11.990052 10 6 0 3.060312 11.796705 5.583436 11 6 0 1.480101 12.213168 4.284127 12 6 0 -0.101814 10.427955 5.115951 13 6 0 -0.055076 9.191355 4.179760 14 6 0 -1.351211 8.339297 4.373916 15 6 0 -1.369019 7.117977 3.443995 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193867 7.228645 8.034174 18 6 0 -0.874553 7.012710 7.765494 19 6 0 2.985411 4.722488 11.278578 20 6 0 0.121004 6.429783 8.682258 21 6 0 -0.114479 6.371309 10.060173 22 6 0 0.818212 5.809999 10.914140 23 6 0 2.013891 5.301821 10.397222 24 6 0 2.264415 5.361849 9.023742 25 6 0 1.322470 5.922336 8.177960 26 6 0 0.069884 9.649343 2.730046 27 6 0 1.179053 9.294859 1.966310 28 6 0 1.283542 9.734261 0.658468 29 6 0 0.320780 10.524759 0.057937 30 6 0 -0.791021 10.885644 0.808394 31 6 0 -0.892834 10.445730 2.114720 32 1 0 4.018901 11.848095 6.080587 33 1 0 0.824965 12.618486 3.526683 34 1 0 0.912617 7.973320 5.323016 35 1 0 -2.207695 8.974839 4.140722 36 1 0 -2.744134 7.002846 8.934782 37 1 0 -1.027572 6.782065 10.475292 38 1 0 0.628870 5.770777 11.980388 39 1 0 3.191686 4.967665 8.624575 40 1 0 1.511230 5.963508 7.112512 41 1 0 1.954040 8.677390 2.399043 42 1 0 0.441163 10.847256 -0.969012 43 1 0 -1.579466 11.502614 0.394523 44 1 0 -0.929760 11.081039 4.841463 45 1 0 -0.239954 10.104691 6.146944 46 1 0 -0.486922 6.499188 3.616896 47 1 0 -2.260029 6.514182 3.627459 48 1 0 -1.377307 7.427938 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799737 0.000000 5 N 5.482050 3.871456 5.596475 2.847608 0.000000 6 N 5.977193 5.175239 6.189613 3.085332 1.352499 7 N 7.665681 5.320415 5.658057 4.506268 2.188582 8 N 2.551362 5.245469 7.415604 2.764322 4.375253 9 N 9.342020 12.661482 13.163105 9.005268 10.139669 10 C 7.254647 5.837817 6.174784 4.068988 2.084573 11 C 6.630348 4.014684 5.259569 3.819889 1.343564 12 C 4.117898 2.996488 5.825909 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697770 3.804122 5.594922 2.960310 5.057074 16 C 1.734566 4.218179 7.165836 2.938725 4.277945 17 C 1.718386 6.332802 9.531500 4.986543 5.953599 18 C 2.540037 6.338250 8.789372 4.083302 5.355078 19 C 8.187407 11.551459 12.266991 7.976769 9.148366 20 C 3.984808 7.620149 9.490114 4.756593 6.054023 21 C 4.699680 8.700255 10.839743 6.072648 7.038560 22 C 6.072287 9.922798 11.637544 6.957040 7.940403 23 C 6.758193 10.190949 11.223466 6.760751 7.982677 24 C 6.291555 9.292034 9.926812 5.609856 7.129673 25 C 4.977351 7.977253 8.988698 4.476074 6.116116 26 C 5.273590 2.369995 3.620765 2.360584 3.012924 27 C 6.427571 3.618454 2.346091 2.654438 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668802 29 C 7.835931 3.614001 2.350057 4.948441 5.139516 30 C 6.923996 2.343793 3.605867 4.797163 4.700758 31 C 5.610635 1.356952 4.059869 3.683418 3.672592 32 H 8.042950 6.912023 6.817558 4.792458 3.126637 33 H 6.810445 3.413752 5.071542 4.312569 2.133332 34 H 4.118742 4.772470 5.744967 0.977292 3.239722 35 H 2.847546 2.278041 6.220740 3.355054 4.117343 36 H 2.453638 7.246023 10.610097 6.049411 6.881897 37 H 4.423388 8.706393 11.363861 6.572726 7.289952 38 H 6.768910 10.780684 12.683226 7.976342 8.785499 39 H 7.115219 9.734274 9.769410 5.797210 7.455064 40 H 4.919305 7.364943 7.984188 3.631935 5.624718 41 H 6.569799 4.507247 2.584567 2.261076 3.778126 42 H 8.867534 4.502978 2.590885 5.991412 6.106859 43 H 7.360230 2.554600 4.506157 5.763608 5.426962 44 H 4.183804 2.295736 6.144390 3.359279 2.073744 45 H 3.538311 3.824624 6.766955 2.722055 2.044134 46 H 4.193660 4.642430 5.468622 2.623060 5.181058 47 H 3.433578 4.388199 6.569997 3.939740 5.961105 48 H 4.592877 3.472055 4.882124 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432607 0.000000 9 N 9.149270 11.237310 7.628234 0.000000 10 C 1.317533 1.358382 5.739098 9.921158 0.000000 11 C 2.200627 1.319500 5.665801 11.311906 2.087752 12 C 2.439872 3.603095 3.364713 10.017401 3.477220 13 C 3.301301 4.419155 2.967136 9.999875 4.296952 14 C 4.615490 5.900658 2.476433 10.045380 5.733947 15 C 5.743536 6.938402 3.180575 10.374793 6.788717 16 C 4.729648 6.442594 1.300667 8.885578 5.999325 17 C 6.068896 8.068105 2.302819 7.749407 7.381035 18 C 5.264254 7.382531 1.381664 6.857067 6.567430 19 C 8.224923 10.370670 6.488141 1.157405 9.082114 20 C 5.637719 7.871332 2.467401 5.383580 6.859014 21 C 6.541301 8.786183 3.729549 4.825828 7.717214 22 C 7.255394 9.500440 4.874464 3.505107 8.323705 23 C 7.174389 9.384617 5.086545 2.591374 8.151751 24 C 6.358389 8.531349 4.254270 3.505655 7.340063 25 C 5.537582 7.736016 2.876125 4.827037 6.652809 26 C 4.023005 4.375542 4.426774 11.337371 4.657860 27 C 4.395459 4.489925 5.188275 11.514699 4.783510 28 C 5.476134 5.062852 6.534210 12.830030 5.627246 29 C 6.166173 5.513879 7.205031 13.913364 6.297144 30 C 5.907458 5.417143 6.681962 13.776644 6.201921 31 C 4.903035 4.865868 5.356562 12.553368 5.429962 32 H 2.098294 2.150995 6.361562 9.625164 1.081061 33 H 3.229553 2.145934 6.159739 12.257692 3.146797 34 H 3.250237 5.039386 1.919907 8.150980 4.393027 35 H 5.092202 6.131671 3.316636 10.936947 6.147865 36 H 6.943795 8.962651 3.345273 7.701460 8.240400 37 H 6.911986 9.107147 4.065517 5.629614 8.110960 38 H 8.082985 10.306131 5.830620 3.487293 9.118372 39 H 6.613878 8.678325 4.894425 3.488332 7.476736 40 H 5.131997 7.228462 2.532329 5.639995 6.226067 41 H 4.191009 4.563741 4.939639 10.716484 4.592856 42 H 7.111524 6.237767 8.277652 14.915630 7.120111 43 H 6.700903 6.082273 7.437736 14.683271 6.966982 44 H 3.266064 3.955202 4.073746 10.944539 4.121089 45 H 2.527297 4.182736 2.756278 9.189063 3.751294 46 H 5.641324 6.969586 3.005528 9.657294 6.671869 47 H 6.641896 7.926180 3.474331 10.554224 7.748349 48 H 6.090522 6.952421 4.187089 11.338865 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391020 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897820 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506938 2.481673 17 C 7.239223 4.809189 4.825263 3.916772 4.665015 18 C 6.686484 4.391025 4.274988 3.672851 4.350969 19 C 10.358503 8.947698 8.922363 8.919751 9.277938 20 C 7.391768 5.362236 5.284863 4.937153 5.489370 21 C 8.368555 6.395457 6.521921 6.142964 6.775338 22 C 9.240981 7.469335 7.586044 7.340182 7.892899 23 C 9.242379 7.658021 7.620100 7.538593 7.942913 24 C 8.367775 6.821679 6.596159 6.599911 6.886175 25 C 7.400091 5.630728 5.345066 5.240327 5.575312 26 C 3.313168 2.515603 1.525463 2.537329 2.997995 27 C 3.738908 3.583959 2.536365 3.621036 3.662654 28 C 4.396478 4.719065 3.806066 4.763654 4.651900 29 C 4.696322 5.076560 4.348409 5.118542 5.091853 30 C 4.359018 4.386288 3.844260 4.417085 4.634197 31 C 3.668922 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464035 5.221944 6.637959 7.639065 33 H 1.080374 2.860614 3.598084 4.874936 5.922499 34 H 4.402004 2.664053 1.930563 2.481864 3.077043 35 H 4.909906 2.738129 2.163833 1.091723 2.153310 36 H 8.162120 5.770330 5.884798 4.952559 5.661532 37 H 8.609055 6.547678 6.810592 6.305277 7.047593 38 H 10.072806 8.327286 8.545053 8.269004 8.869978 39 H 8.617791 7.278211 6.938113 7.076293 7.229266 40 H 6.859954 5.149704 4.633934 4.619291 4.804857 41 H 4.034834 3.830483 2.733433 3.865115 3.816597 42 H 5.526354 6.123513 5.431217 6.168415 6.054660 43 H 4.999486 5.062630 4.689744 5.088638 5.344960 44 H 2.720252 1.089659 2.184909 2.813071 4.225129 45 H 3.297628 1.089279 2.176735 2.737725 4.183441 46 H 6.079798 4.222640 2.784075 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767348 27 C 4.877297 7.243259 6.561709 10.530330 7.377810 28 C 6.126836 8.530622 7.910374 11.865959 8.755128 29 C 6.576016 8.989336 8.553931 12.910050 9.549223 30 C 5.870152 8.219094 7.962903 12.722841 9.093086 31 C 4.531460 6.861651 6.611899 11.479224 7.764551 32 H 6.785719 7.984629 7.082778 8.880399 7.163826 33 H 5.739850 7.647300 7.230532 11.274138 8.085515 34 H 2.440575 4.189888 3.175287 7.094583 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899744 7.145536 6.290539 9.775025 6.920300 42 H 7.639172 10.054605 9.629457 13.928010 10.619020 43 H 6.510931 8.775452 8.659523 13.611424 9.864672 44 H 3.387557 5.160650 5.010419 9.858813 6.122907 45 H 2.569595 3.956141 3.547219 8.105847 4.479181 46 H 2.769332 4.791462 4.198193 8.597391 5.102184 47 H 2.685131 4.464747 4.392198 9.447986 5.588151 48 H 3.436934 5.698753 5.407206 10.257774 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070829 9.025834 7.925224 6.718581 27 C 8.702356 9.609272 9.365980 8.151928 7.069589 28 C 10.082458 10.990685 10.724889 9.489884 8.430602 29 C 10.839065 11.846246 11.706687 10.527061 9.387250 30 C 10.316605 11.422692 11.445183 10.360499 9.133005 31 C 8.963089 10.091951 10.173922 9.140495 7.882357 32 H 7.932032 8.370558 8.093645 7.335650 6.839908 33 H 9.088249 10.046395 10.106999 9.216748 8.168251 34 H 5.105098 5.995793 5.839287 4.726787 3.539100 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929237 4.246298 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263758 9.056429 8.681527 7.414565 6.433124 42 H 11.915778 12.912220 12.744277 11.544222 10.425864 43 H 11.040890 12.199059 12.305122 11.267112 10.007129 44 H 7.076805 8.229014 8.539958 7.771958 6.543468 45 H 5.409921 6.503095 6.797958 6.086245 4.904925 46 H 6.455299 7.445006 7.325337 6.172307 4.940644 47 H 6.782596 7.941483 8.097277 7.135708 5.821653 48 H 7.837344 8.942425 8.944953 7.838027 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626311 5.613468 6.430385 7.190246 7.201227 33 H 3.165531 3.688717 4.093373 4.082903 3.606001 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308994 8.318913 9.601051 10.029753 9.215690 37 H 8.331538 9.142544 10.508413 11.151103 10.504486 38 H 10.046121 10.630315 12.013478 12.839007 12.368969 39 H 8.149186 8.191935 9.477358 10.607105 10.581924 40 H 5.904986 6.139351 7.478308 8.484645 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649067 4.727847 5.433580 5.217390 47 H 4.007876 4.724285 5.633889 5.957079 5.405071 48 H 2.671969 3.194763 3.927383 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466828 0.000000 33 H 3.108913 4.161388 0.000000 34 H 4.434594 5.023624 4.981171 0.000000 35 H 2.827908 7.126652 4.780191 3.483849 0.000000 36 H 7.860916 8.795539 8.574463 5.230536 5.211481 37 H 9.129062 8.393151 9.261689 5.632884 6.806448 38 H 11.022802 9.123253 10.880932 7.017999 8.931543 39 H 9.437729 7.382173 9.493415 5.012825 8.081813 40 H 7.130761 6.479324 7.590642 2.756805 5.632943 41 H 3.363415 5.279279 4.251896 3.182749 4.521279 42 H 3.383811 7.968609 4.847250 6.933353 6.052419 43 H 2.132497 7.987013 4.103277 6.554115 4.562710 44 H 2.800019 5.158783 2.677956 3.644744 2.561295 45 H 4.098950 4.602358 3.784043 2.559301 3.028778 46 H 4.242228 7.415053 6.258993 2.653793 3.060115 47 H 4.428845 8.596128 6.840312 3.881968 2.514162 48 H 3.069509 7.887975 5.750329 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950951 2.470217 0.000000 41 H 8.221485 8.815218 10.099833 7.351944 5.456924 42 H 11.091021 12.233359 13.910170 11.583259 9.503003 43 H 9.723188 11.144957 13.113464 11.541369 9.239343 44 H 6.056309 7.087368 9.032854 8.286833 6.107799 45 H 4.864607 5.513147 7.318930 6.656114 4.598735 46 H 5.799016 6.885486 8.468976 6.399575 4.061883 47 H 5.351712 6.963012 8.869600 7.555401 5.164419 48 H 6.691916 8.110869 9.929648 8.105678 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513880 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490849 6.387300 6.050753 4.763300 4.411552 47 H 4.893552 6.870190 5.983268 4.909134 4.829106 48 H 3.557950 5.131631 4.544971 4.417826 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517646099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3148 1681. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000039 0.000000701 0.000000250 2 9 0.000000382 0.000001100 0.000000689 3 9 -0.000000353 0.000000401 -0.000000084 4 8 -0.000000132 -0.000000038 -0.000000048 5 7 0.000000530 0.000000335 0.000000836 6 7 0.000000904 -0.000001022 -0.000000290 7 7 0.000000769 0.000000040 0.000000904 8 7 -0.000000188 0.000000052 -0.000000160 9 7 -0.000000519 -0.000002087 -0.000001162 10 6 0.000000954 -0.000000877 0.000000340 11 6 0.000001134 -0.000000796 -0.000000082 12 6 0.000000459 0.000000297 0.000000477 13 6 0.000000106 0.000000354 0.000000135 14 6 -0.000000180 0.000000691 0.000000185 15 6 -0.000000605 0.000000845 -0.000000064 16 6 -0.000000227 0.000000481 0.000000032 17 6 -0.000000104 0.000000254 0.000000049 18 6 -0.000000197 -0.000000095 -0.000000049 19 6 -0.000000272 -0.000001847 -0.000000830 20 6 -0.000000219 -0.000000511 -0.000000322 21 6 -0.000000111 -0.000000683 -0.000000339 22 6 -0.000000237 -0.000001071 -0.000000495 23 6 -0.000000411 -0.000001311 -0.000000796 24 6 -0.000000464 -0.000001164 -0.000000854 25 6 -0.000000431 -0.000000742 -0.000000580 26 6 -0.000000025 0.000000584 0.000000197 27 6 -0.000000194 0.000000392 0.000000049 28 6 -0.000000175 0.000000574 0.000000114 29 6 -0.000000045 0.000000961 0.000000345 30 6 0.000000136 0.000001138 0.000000554 31 6 0.000000195 0.000000892 0.000000491 32 1 0.000001012 -0.000001115 0.000000207 33 1 0.000000937 0.000000219 0.000000697 34 1 -0.000000167 -0.000000131 -0.000000170 35 1 -0.000000002 0.000000941 0.000000346 36 1 -0.000000035 0.000000247 0.000000070 37 1 0.000000073 -0.000000516 -0.000000166 38 1 -0.000000047 -0.000001244 -0.000000510 39 1 -0.000000632 -0.000001352 -0.000000931 40 1 -0.000000531 -0.000000614 -0.000000575 41 1 -0.000000298 0.000000091 -0.000000159 42 1 -0.000000052 0.000001107 0.000000390 43 1 0.000000279 0.000001431 0.000000736 44 1 0.000000620 0.000000442 0.000000579 45 1 0.000000485 0.000000023 0.000000333 46 1 -0.000000763 0.000000550 -0.000000267 47 1 -0.000000756 0.000001054 -0.000000069 48 1 -0.000000641 0.000001019 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000068 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= 4.55D-12 DEPred=-1.48D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.37263666D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.943995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926422 6.673670 2 9 0 -1.989176 10.819265 2.821702 3 9 0 2.367804 9.375952 -0.054695 4 8 0 1.084460 8.418361 4.470074 5 7 0 1.125841 11.197548 5.089218 6 7 0 2.143389 10.918510 5.935377 7 7 0 2.702000 12.623243 4.566717 8 7 0 -0.492367 7.381515 6.489990 9 7 0 3.769342 4.254702 11.990067 10 6 0 3.060326 11.796708 5.583401 11 6 0 1.480080 12.213191 4.284142 12 6 0 -0.101799 10.427943 5.115954 13 6 0 -0.055068 9.191347 4.179758 14 6 0 -1.351208 8.339295 4.373915 15 6 0 -1.369024 7.117977 3.443992 16 6 0 -1.478379 7.879587 5.803376 17 6 0 -2.193869 7.228642 8.034171 18 6 0 -0.874554 7.012707 7.765494 19 6 0 2.985404 4.722493 11.278591 20 6 0 0.121001 6.429781 8.682261 21 6 0 -0.114492 6.371295 10.060174 22 6 0 0.818198 5.809987 10.914143 23 6 0 2.013886 5.301824 10.397231 24 6 0 2.264419 5.361864 9.023753 25 6 0 1.322476 5.922349 8.177969 26 6 0 0.069889 9.649339 2.730046 27 6 0 1.179053 9.294852 1.966304 28 6 0 1.283538 9.734257 0.658463 29 6 0 0.320778 10.524762 0.057938 30 6 0 -0.791017 10.885651 0.808402 31 6 0 -0.892827 10.445734 2.114727 32 1 0 4.018927 11.848095 6.080530 33 1 0 0.824919 12.618526 3.526728 34 1 0 0.912622 7.973306 5.323010 35 1 0 -2.207689 8.974843 4.140724 36 1 0 -2.744138 7.002844 8.934778 37 1 0 -1.027591 6.782039 10.475290 38 1 0 0.628848 5.770755 11.980390 39 1 0 3.191697 4.967691 8.624590 40 1 0 1.511243 5.963530 7.112522 41 1 0 1.954038 8.677377 2.399032 42 1 0 0.441159 10.847261 -0.969011 43 1 0 -1.579461 11.502627 0.394536 44 1 0 -0.929749 11.081025 4.841475 45 1 0 -0.239930 10.104676 6.146947 46 1 0 -0.486930 6.499182 3.616892 47 1 0 -2.260037 6.514188 3.627456 48 1 0 -1.377310 7.427940 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647805 4.234231 4.799739 0.000000 5 N 5.482057 3.871441 5.596474 2.847619 0.000000 6 N 5.977219 5.175221 6.189573 3.085318 1.352499 7 N 7.665685 5.320389 5.658094 4.506308 2.188582 8 N 2.551362 5.245465 7.415609 2.764325 4.375257 9 N 9.342021 12.661474 13.163123 9.005273 10.139671 10 C 7.254667 5.837794 6.174768 4.069002 2.084573 11 C 6.630344 4.014660 5.259608 3.819924 1.343563 12 C 4.117900 2.996484 5.825910 2.421320 1.449174 13 C 4.045201 2.869705 4.882109 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849291 15 C 3.697766 3.804125 5.594921 2.960308 5.057076 16 C 1.734566 4.218176 7.165838 2.938726 4.277949 17 C 1.718386 6.332796 9.531503 4.986548 5.953608 18 C 2.540037 6.338245 8.789378 4.083306 5.355084 19 C 8.187407 11.551452 12.267008 7.976774 9.148369 20 C 3.984808 7.620142 9.490124 4.756597 6.054029 21 C 4.699679 8.700251 10.839757 6.072658 7.038576 22 C 6.072286 9.922793 11.637560 6.957049 7.940417 23 C 6.758193 10.190942 11.223481 6.760756 7.982681 24 C 6.291556 9.292025 9.926823 5.609854 7.129666 25 C 4.977352 7.977244 8.988706 4.476071 6.116108 26 C 5.273590 2.369995 3.620765 2.360585 3.012918 27 C 6.427572 3.618454 2.346091 2.654440 3.657276 28 C 7.590284 4.070319 1.346332 4.037276 4.668798 29 C 7.835928 3.614001 2.350057 4.948442 5.139508 30 C 6.923992 2.343794 3.605867 4.797164 4.700746 31 C 5.610632 1.356952 4.059869 3.683418 3.672580 32 H 8.042977 6.912000 6.817528 4.792467 3.126637 33 H 6.810427 3.413727 5.071624 4.312616 2.133332 34 H 4.118746 4.772468 5.744970 0.977292 3.239731 35 H 2.847545 2.278039 6.220736 3.355054 4.117339 36 H 2.453638 7.246016 10.610100 6.049416 6.881906 37 H 4.423386 8.706391 11.363876 6.572741 7.289977 38 H 6.768909 10.780680 12.683244 7.976355 8.785519 39 H 7.115221 9.734263 9.769419 5.797204 7.455048 40 H 4.919308 7.364933 7.984192 3.631923 5.624699 41 H 6.569801 4.507246 2.584566 2.261078 3.778131 42 H 8.867530 4.502978 2.590885 5.991414 6.106850 43 H 7.360225 2.554600 4.506157 5.763608 5.426948 44 H 4.183794 2.295732 6.144397 3.359279 2.073742 45 H 3.538320 3.824625 6.766955 2.722052 2.044136 46 H 4.193656 4.642434 5.468626 2.623058 5.181063 47 H 3.433572 4.388200 6.569996 3.939739 5.961106 48 H 4.592874 3.472061 4.882120 3.366867 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445800 6.432626 0.000000 9 N 9.149280 11.237340 7.628235 0.000000 10 C 1.317533 1.358382 5.739117 9.921186 0.000000 11 C 2.200627 1.319500 5.665811 11.311921 2.087752 12 C 2.439873 3.603095 3.364706 10.017389 3.477220 13 C 3.301288 4.419171 2.967135 9.999875 4.296953 14 C 4.615487 5.900667 2.476434 10.045382 5.733951 15 C 5.743526 6.938422 3.180579 10.374804 6.788721 16 C 4.729660 6.442606 1.300667 8.885579 5.999339 17 C 6.068927 8.068116 2.302819 7.749408 7.381062 18 C 5.264276 7.382549 1.381664 6.857068 6.567456 19 C 8.224934 10.370700 6.488142 1.157405 9.082143 20 C 5.637739 7.871355 2.467401 5.383581 6.859043 21 C 6.541341 8.786214 3.729551 4.825828 7.717259 22 C 7.255429 9.500473 4.874465 3.505107 8.323749 23 C 7.174404 9.384645 5.086546 2.591374 8.151780 24 C 6.358382 8.531370 4.254270 3.505655 7.340076 25 C 5.537575 7.736033 2.876125 4.827038 6.652820 26 C 4.022977 4.375554 4.426775 11.337374 4.657847 27 C 4.395424 4.489955 5.188279 11.514710 4.783499 28 C 5.476096 5.062877 6.534213 12.830043 5.627228 29 C 6.166137 5.513885 7.205033 13.913373 6.297119 30 C 5.907427 5.417133 6.681961 13.776647 6.201894 31 C 4.903009 4.865860 5.356560 12.553368 5.429941 32 H 2.098294 2.150995 6.361585 9.625203 1.081061 33 H 3.229553 2.145934 6.159745 12.257703 3.146797 34 H 3.250232 5.039421 1.919910 8.150983 4.393044 35 H 5.092200 6.131667 3.316636 10.936947 6.147863 36 H 6.943830 8.962660 3.345274 7.701461 8.240430 37 H 6.912041 9.107181 4.065520 5.629614 8.111015 38 H 8.083031 10.306167 5.830622 3.487293 9.118425 39 H 6.613853 8.678341 4.894425 3.488332 7.476735 40 H 5.131968 7.228471 2.532327 5.639996 6.226061 41 H 4.190975 4.563788 4.939646 10.716498 4.592853 42 H 7.111486 6.237772 8.277654 14.915640 7.120083 43 H 6.700875 6.082251 7.437734 14.683271 6.966952 44 H 3.266070 3.955191 4.073731 10.944520 4.121087 45 H 2.527310 4.182733 2.756267 9.189042 3.751300 46 H 5.641313 6.969617 3.005534 9.657308 6.671879 47 H 6.641891 7.926196 3.474337 10.554238 7.748355 48 H 6.090504 6.952437 4.187093 11.338876 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391035 1.551714 0.000000 14 C 4.799095 2.544424 1.563223 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462662 2.976851 2.526393 1.506939 2.481673 17 C 7.239223 4.809187 4.825264 3.916772 4.665015 18 C 6.686490 4.391019 4.274989 3.672852 4.350973 19 C 10.358517 8.947686 8.922362 8.919754 9.277948 20 C 7.391778 5.362228 5.284863 4.937154 5.489376 21 C 8.368570 6.395457 6.521926 6.142966 6.775341 22 C 9.240997 7.469332 7.586048 7.340185 7.892904 23 C 9.242392 7.658009 7.620100 7.538595 7.942923 24 C 8.367782 6.821660 6.596154 6.599913 6.886187 25 C 7.400096 5.630709 5.345060 5.240328 5.575324 26 C 3.313184 2.515603 1.525463 2.537328 2.997996 27 C 3.738942 3.583960 2.536365 3.621035 3.662655 28 C 4.396508 4.719066 3.806066 4.763653 4.651900 29 C 4.696336 5.076561 4.348409 5.118540 5.091853 30 C 4.359015 4.386288 3.844260 4.417083 4.634198 31 C 3.668917 3.103773 2.557280 3.122680 3.614924 32 H 3.131461 4.464036 5.221942 6.637963 7.639068 33 H 1.080374 2.860612 3.598109 4.874943 5.922522 34 H 4.402031 2.664051 1.930562 2.481865 3.077044 35 H 4.909899 2.738129 2.163833 1.091722 2.153309 36 H 8.162118 5.770328 5.884799 4.952558 5.661531 37 H 8.609074 6.547686 6.810601 6.305280 7.047594 38 H 10.072825 8.327288 8.545059 8.269007 8.869982 39 H 8.617795 7.278187 6.938104 7.076294 7.229281 40 H 6.859954 5.149677 4.633922 4.619291 4.804872 41 H 4.034879 3.830485 2.733434 3.865115 3.816597 42 H 5.526367 6.123514 5.431217 6.168413 6.054660 43 H 4.999472 5.062629 4.689743 5.088636 5.344961 44 H 2.720239 1.089659 2.184908 2.813063 4.225124 45 H 3.297623 1.089279 2.176735 2.737727 4.183442 46 H 6.079823 4.222639 2.784075 2.169349 1.091280 47 H 6.848237 4.710743 3.511995 2.171218 1.091845 48 H 5.884029 4.244479 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761904 10.288424 6.767350 27 C 4.877299 7.243261 6.561714 10.530340 7.377817 28 C 6.126836 8.530624 7.910379 11.865970 8.755135 29 C 6.576015 8.989335 8.553933 12.910058 9.549226 30 C 5.870150 8.219091 7.962902 12.722843 9.093086 31 C 4.531459 6.861648 6.611897 11.479224 7.764550 32 H 6.785738 7.984666 7.082812 8.880440 7.163864 33 H 5.739848 7.647286 7.230530 11.274148 8.085517 34 H 2.440578 4.189894 3.175292 7.094587 3.780701 35 H 2.120352 4.267123 4.331995 9.797951 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899747 7.145542 6.290547 9.775039 6.920309 42 H 7.639171 10.054604 9.629459 13.928019 10.619024 43 H 6.510928 8.775447 8.659520 13.611423 9.864670 44 H 3.387544 5.160636 5.010403 9.858794 6.122890 45 H 2.569595 3.956142 3.547212 8.105827 4.479167 46 H 2.769332 4.791462 4.198197 8.597404 5.102192 47 H 2.685132 4.464746 4.392203 9.447999 5.588159 48 H 3.436935 5.698752 5.407209 10.257784 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070835 9.025837 7.925223 6.718579 27 C 8.702366 9.609284 9.365989 8.151933 7.069592 28 C 10.082469 10.990697 10.724900 9.489891 8.430607 29 C 10.839071 11.846253 11.706693 10.527065 9.387252 30 C 10.316608 11.422695 11.445184 10.360498 9.133003 31 C 8.963091 10.091952 10.173921 9.140491 7.882353 32 H 7.932090 8.370617 8.093686 7.335669 6.839924 33 H 9.088252 10.046401 10.107007 9.216756 8.168256 34 H 5.105109 5.995802 5.839291 4.726784 3.539096 35 H 6.797046 8.065452 8.393845 7.543032 6.170829 36 H 2.929234 4.246296 5.260326 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263773 9.056444 8.681539 7.414573 6.433131 42 H 11.915785 12.912228 12.744284 11.544227 10.425868 43 H 11.040890 12.199059 12.305121 11.267110 10.007126 44 H 7.076795 8.229001 8.539940 7.771934 6.543443 45 H 5.409918 6.503087 6.797939 6.086217 4.904897 46 H 6.455304 7.445013 7.325349 6.172322 4.940659 47 H 6.782599 7.941489 8.097289 7.135725 5.821670 48 H 7.837348 8.942430 8.944962 7.838038 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626293 5.613447 6.430356 7.190211 7.201194 33 H 3.165572 3.688786 4.093444 4.082954 3.606023 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762665 4.037390 4.989140 5.046239 4.094205 36 H 7.308994 8.318916 9.601052 10.029751 9.215686 37 H 8.331547 9.142557 10.508425 11.151112 10.504491 38 H 10.046129 10.630329 12.013492 12.839016 12.368973 39 H 8.149182 8.191937 9.477363 10.607108 10.581922 40 H 5.904980 6.139350 7.478309 8.484644 8.322837 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920368 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319644 3.649070 4.727851 5.433584 5.217394 47 H 4.007877 4.724284 5.633888 5.957077 5.405070 48 H 2.671970 3.194761 3.927381 4.236568 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466803 0.000000 33 H 3.108927 4.161389 0.000000 34 H 4.434594 5.023639 4.981204 0.000000 35 H 2.827905 7.126652 4.780181 3.483851 0.000000 36 H 7.860913 8.795581 8.574443 5.230542 5.211480 37 H 9.129066 8.393222 9.261690 5.632898 6.806449 38 H 11.022805 9.123323 10.880938 7.018010 8.931544 39 H 9.437723 7.382175 9.493425 5.012817 8.081812 40 H 7.130755 6.479320 7.590648 2.756792 5.632942 41 H 3.363415 5.279266 4.251972 3.182752 4.521277 42 H 3.383811 7.968571 4.847300 6.933355 6.052415 43 H 2.132497 7.986978 4.103279 6.554115 4.562706 44 H 2.800021 5.158783 2.677934 3.644739 2.561286 45 H 4.098951 4.602366 3.784032 2.559294 3.028784 46 H 4.242231 7.415061 6.259030 2.653794 3.060115 47 H 4.428845 8.596134 6.840326 3.881971 2.514161 48 H 3.069512 7.887968 5.750357 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708591 2.455974 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744372 4.292301 4.950951 2.470217 0.000000 41 H 8.221491 8.815235 10.099851 7.351948 5.456924 42 H 11.091019 12.233367 13.910180 11.583263 9.503004 43 H 9.723181 11.144959 13.113465 11.541365 9.239338 44 H 6.056294 7.087364 9.032845 8.286805 6.107770 45 H 4.864610 5.513155 7.318927 6.656079 4.598698 46 H 5.799015 6.885488 8.468982 6.399594 4.061902 47 H 5.351711 6.963009 8.869602 7.555422 5.164442 48 H 6.691915 8.110870 9.929652 8.105692 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974595 4.513883 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490852 6.387303 6.050757 4.763295 4.411550 47 H 4.893552 6.870189 5.983267 4.909126 4.829107 48 H 3.557946 5.131631 4.544973 4.417823 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511902445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2251 199. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000018 0.000000700 0.000000212 2 9 0.000000282 0.000001141 0.000000597 3 9 -0.000000439 0.000000435 -0.000000035 4 8 -0.000000193 -0.000000005 -0.000000138 5 7 0.000001050 -0.000000810 -0.000000327 6 7 0.000000361 0.000000034 0.000000855 7 7 0.000001453 -0.000001297 -0.000000319 8 7 -0.000000137 0.000000022 -0.000000112 9 7 -0.000000530 -0.000002084 -0.000001177 10 6 0.000000867 -0.000000669 0.000000376 11 6 0.000000445 0.000000870 0.000001526 12 6 0.000000588 -0.000000012 0.000000251 13 6 -0.000000038 0.000000420 0.000000179 14 6 -0.000000149 0.000000540 0.000000194 15 6 -0.000000610 0.000000839 -0.000000041 16 6 -0.000000278 0.000000493 0.000000112 17 6 -0.000000147 0.000000268 0.000000078 18 6 -0.000000126 -0.000000045 -0.000000258 19 6 -0.000000360 -0.000001786 -0.000000925 20 6 -0.000000211 -0.000000538 -0.000000281 21 6 -0.000000078 -0.000000672 -0.000000349 22 6 -0.000000092 -0.000001117 -0.000000590 23 6 -0.000000417 -0.000001311 -0.000000757 24 6 -0.000000545 -0.000001149 -0.000000746 25 6 -0.000000405 -0.000000807 -0.000000556 26 6 0.000000097 0.000000456 0.000000257 27 6 -0.000000193 0.000000364 0.000000078 28 6 -0.000000129 0.000000555 0.000000076 29 6 -0.000000024 0.000000964 0.000000358 30 6 0.000000144 0.000001125 0.000000549 31 6 0.000000168 0.000000955 0.000000463 32 1 0.000001008 -0.000001153 0.000000143 33 1 0.000000957 0.000000206 0.000000640 34 1 -0.000000155 -0.000000111 -0.000000179 35 1 -0.000000031 0.000000931 0.000000360 36 1 -0.000000028 0.000000219 0.000000077 37 1 0.000000046 -0.000000477 -0.000000159 38 1 -0.000000044 -0.000001230 -0.000000511 39 1 -0.000000641 -0.000001367 -0.000000934 40 1 -0.000000543 -0.000000611 -0.000000601 41 1 -0.000000277 0.000000095 -0.000000129 42 1 -0.000000058 0.000001102 0.000000409 43 1 0.000000267 0.000001427 0.000000727 44 1 0.000000697 0.000000492 0.000000638 45 1 0.000000606 0.000000019 0.000000337 46 1 -0.000000777 0.000000555 -0.000000279 47 1 -0.000000767 0.000001021 -0.000000076 48 1 -0.000000631 0.000001002 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000719 RMS 0.000000098 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= 5.96D-11 DEPred=-2.94D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.00093771D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818166D-03 Quartic linear search produced a step of -0.84531. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 -0.00000 0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14055 0.00000 -0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 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3.11825 D10 -0.00150 0.00000 0.00001 -0.00001 0.00000 -0.00150 D11 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11616 0.00000 0.00002 -0.00000 0.00001 -3.11614 D13 0.03452 -0.00000 0.00000 0.00001 0.00001 0.03453 D14 -1.55918 -0.00000 -0.00003 -0.00002 -0.00004 -1.55922 D15 2.58166 -0.00000 -0.00003 -0.00002 -0.00005 2.58161 D16 0.54204 -0.00000 -0.00003 -0.00002 -0.00005 0.54199 D17 1.55275 -0.00000 -0.00003 -0.00002 -0.00005 1.55269 D18 -0.58960 -0.00000 -0.00003 -0.00003 -0.00006 -0.58966 D19 -2.62922 -0.00000 -0.00003 -0.00003 -0.00006 -2.62928 D20 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13438 0.00000 0.00000 -0.00000 0.00000 3.13438 D22 -0.00074 0.00000 0.00001 -0.00000 0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 -0.00000 0.00000 -3.13512 D24 0.00132 -0.00000 -0.00001 0.00001 -0.00000 0.00131 D25 3.13342 0.00000 0.00000 -0.00000 0.00000 3.13342 D26 -0.00744 0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.932059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926423 6.673670 2 9 0 -1.989192 10.819257 2.821691 3 9 0 2.367804 9.375966 -0.054692 4 8 0 1.084457 8.418381 4.470078 5 7 0 1.125831 11.197547 5.089233 6 7 0 2.143341 10.918529 5.935446 7 7 0 2.702037 12.623190 4.566731 8 7 0 -0.492367 7.381516 6.489985 9 7 0 3.769353 4.254707 11.990055 10 6 0 3.060308 11.796695 5.583466 11 6 0 1.480119 12.213149 4.284127 12 6 0 -0.101817 10.427954 5.115949 13 6 0 -0.055077 9.191356 4.179756 14 6 0 -1.351211 8.339295 4.373912 15 6 0 -1.369015 7.117975 3.443991 16 6 0 -1.478381 7.879588 5.803373 17 6 0 -2.193866 7.228645 8.034170 18 6 0 -0.874551 7.012710 7.765490 19 6 0 2.985414 4.722497 11.278580 20 6 0 0.121006 6.429785 8.682256 21 6 0 -0.114474 6.371321 10.060172 22 6 0 0.818217 5.810013 10.914139 23 6 0 2.013894 5.301828 10.397222 24 6 0 2.264414 5.361846 9.023741 25 6 0 1.322469 5.922331 8.177958 26 6 0 0.069880 9.649345 2.730043 27 6 0 1.179048 9.294863 1.966305 28 6 0 1.283534 9.734266 0.658463 29 6 0 0.320771 10.524764 0.057934 30 6 0 -0.791028 10.885648 0.808394 31 6 0 -0.892839 10.445732 2.114720 32 1 0 4.018889 11.848086 6.080631 33 1 0 0.824996 12.618463 3.526669 34 1 0 0.912618 7.973321 5.323010 35 1 0 -2.207696 8.974835 4.140717 36 1 0 -2.744132 7.002846 8.934779 37 1 0 -1.027564 6.782083 10.475291 38 1 0 0.628878 5.770799 11.980388 39 1 0 3.191683 4.967656 8.624574 40 1 0 1.511226 5.963496 7.112509 41 1 0 1.954036 8.677393 2.399036 42 1 0 0.441153 10.847262 -0.969014 43 1 0 -1.579474 11.502618 0.394526 44 1 0 -0.929760 11.081041 4.841460 45 1 0 -0.239962 10.104687 6.146941 46 1 0 -0.486916 6.499188 3.616893 47 1 0 -2.260023 6.514178 3.627455 48 1 0 -1.377303 7.427936 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647803 4.234231 4.799739 0.000000 5 N 5.482044 3.871462 5.596483 2.847601 0.000000 6 N 5.977177 5.175244 6.189639 3.085333 1.352499 7 N 7.665675 5.320429 5.658067 4.506254 2.188582 8 N 2.551362 5.245468 7.415605 2.764324 4.375245 9 N 9.342020 12.661480 13.163113 9.005270 10.139654 10 C 7.254634 5.837828 6.174813 4.068984 2.084573 11 C 6.630347 4.014695 5.259557 3.819868 1.343563 12 C 4.117895 2.996486 5.825910 2.421318 1.449174 13 C 4.045198 2.869705 4.882109 1.407237 2.499299 14 C 2.847115 2.994432 5.875226 2.438848 3.849289 15 C 3.697772 3.804125 5.594919 2.960310 5.057073 16 C 1.734565 4.218177 7.165836 2.938726 4.277940 17 C 1.718386 6.332798 9.531501 4.986544 5.953590 18 C 2.540037 6.338247 8.789374 4.083303 5.355067 19 C 8.187407 11.551457 12.266998 7.976772 9.148352 20 C 3.984808 7.620146 9.490117 4.756594 6.054011 21 C 4.699680 8.700248 10.839744 6.072646 7.038540 22 C 6.072287 9.922792 11.637547 6.957039 7.940383 23 C 6.758192 10.190946 11.223473 6.760753 7.982663 24 C 6.291555 9.292035 9.926821 5.609861 7.129666 25 C 4.977350 7.977255 8.988706 4.476080 6.116110 26 C 5.273588 2.369995 3.620765 2.360585 3.012929 27 C 6.427570 3.618454 2.346091 2.654440 3.657284 28 C 7.590283 4.070320 1.346332 4.037276 4.668810 29 C 7.835928 3.614001 2.350057 4.948442 5.139525 30 C 6.923993 2.343794 3.605867 4.797164 4.700767 31 C 5.610632 1.356952 4.059869 3.683418 3.672599 32 H 8.042932 6.912035 6.817598 4.792458 3.126637 33 H 6.810452 3.413765 5.071507 4.312543 2.133332 34 H 4.118742 4.772469 5.744968 0.977292 3.239715 35 H 2.847545 2.278040 6.220736 3.355054 4.117345 36 H 2.453638 7.246018 10.610098 6.049412 6.881886 37 H 4.423387 8.706382 11.363858 6.572722 7.289928 38 H 6.768910 10.780675 12.683227 7.976340 8.785476 39 H 7.115219 9.734278 9.769423 5.797218 7.455061 40 H 4.919305 7.364948 7.984199 3.631946 5.624719 41 H 6.569799 4.507246 2.584567 2.261078 3.778130 42 H 8.867531 4.502978 2.590885 5.991414 6.106869 43 H 7.360227 2.554600 4.506157 5.763608 5.426971 44 H 4.183806 2.295734 6.144388 3.359279 2.073745 45 H 3.538302 3.824618 6.766958 2.722055 2.044133 46 H 4.193662 4.642433 5.468620 2.623059 5.181054 47 H 3.433581 4.388202 6.569994 3.939740 5.961103 48 H 4.592879 3.472060 4.882119 3.366870 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445777 6.432594 0.000000 9 N 9.149248 11.237278 7.628234 0.000000 10 C 1.317533 1.358382 5.739084 9.921125 0.000000 11 C 2.200627 1.319500 5.665791 11.311884 2.087753 12 C 2.439871 3.603095 3.364712 10.017398 3.477219 13 C 3.301305 4.419153 2.967136 9.999876 4.296954 14 C 4.615488 5.900657 2.476433 10.045380 5.733946 15 C 5.743536 6.938400 3.180574 10.374794 6.788717 16 C 4.729638 6.442588 1.300667 8.885578 5.999315 17 C 6.068875 8.068092 2.302819 7.749407 7.381014 18 C 5.264233 7.382515 1.381664 6.857067 6.567409 19 C 8.224900 10.370639 6.488141 1.157405 9.082082 20 C 5.637697 7.871310 2.467401 5.383580 6.858988 21 C 6.541268 8.786153 3.729548 4.825828 7.717177 22 C 7.255362 9.500408 4.874463 3.505107 8.323665 23 C 7.174366 9.384588 5.086545 2.591374 8.151719 24 C 6.358376 8.531328 4.254271 3.505655 7.340042 25 C 5.537571 7.735999 2.876127 4.827038 6.652791 26 C 4.023018 4.375549 4.426775 11.337373 4.657874 27 C 4.395479 4.489930 5.188276 11.514704 4.783530 28 C 5.476157 5.062864 6.534211 12.830036 5.627272 29 C 6.166194 5.513897 7.205031 13.913369 6.297171 30 C 5.907475 5.417162 6.681962 13.776646 6.201943 31 C 4.903047 4.865882 5.356561 12.553369 5.429979 32 H 2.098294 2.150995 6.361545 9.625122 1.081061 33 H 3.229553 2.145934 6.159732 12.257673 3.146797 34 H 3.250232 5.039371 1.919908 8.150982 4.393017 35 H 5.092201 6.131676 3.316636 10.936947 6.147867 36 H 6.943772 8.962637 3.345273 7.701459 8.240377 37 H 6.911947 9.107114 4.065515 5.629614 8.110917 38 H 8.082948 10.306093 5.830620 3.487293 9.118327 39 H 6.613873 8.678308 4.894427 3.488332 7.476722 40 H 5.131997 7.228453 2.532331 5.639996 6.226061 41 H 4.191029 4.563739 4.939641 10.716491 4.592873 42 H 7.111546 6.237787 8.277653 14.915635 7.120140 43 H 6.700918 6.082295 7.437736 14.683272 6.967005 44 H 3.266062 3.955205 4.073749 10.944538 4.121089 45 H 2.527291 4.182735 2.756274 9.189062 3.751290 46 H 5.641322 6.969578 3.005527 9.657296 6.671866 47 H 6.641893 7.926178 3.474329 10.554225 7.748347 48 H 6.090526 6.952423 4.187088 11.338866 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391011 1.551714 0.000000 14 C 4.799087 2.544426 1.563223 0.000000 15 C 5.897812 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976853 2.526393 1.506938 2.481673 17 C 7.239218 4.809185 4.825262 3.916772 4.665016 18 C 6.686474 4.391022 4.274988 3.672851 4.350970 19 C 10.358482 8.947695 8.922364 8.919752 9.277939 20 C 7.391754 5.362234 5.284863 4.937153 5.489371 21 C 8.368535 6.395449 6.521917 6.142963 6.775339 22 C 9.240959 7.469327 7.586042 7.340181 7.892900 23 C 9.242359 7.658018 7.620101 7.538593 7.942914 24 C 8.367760 6.821681 6.596163 6.599913 6.886175 25 C 7.400079 5.630731 5.345070 5.240329 5.575312 26 C 3.313162 2.515604 1.525463 2.537328 2.997995 27 C 3.738896 3.583960 2.536365 3.621034 3.662652 28 C 4.396470 4.719066 3.806066 4.763652 4.651898 29 C 4.696321 5.076560 4.348408 5.118541 5.091853 30 C 4.359023 4.386288 3.844260 4.417084 4.634198 31 C 3.668926 3.103774 2.557280 3.122680 3.614924 32 H 3.131461 4.464035 5.221948 6.637958 7.639067 33 H 1.080374 2.860615 3.598071 4.874933 5.922489 34 H 4.401986 2.664053 1.930563 2.481863 3.077041 35 H 4.909910 2.738130 2.163833 1.091723 2.153310 36 H 8.162115 5.770326 5.884797 4.952559 5.661533 37 H 8.609034 6.547665 6.810585 6.305274 7.047595 38 H 10.072781 8.327276 8.545049 8.269003 8.869980 39 H 8.617778 7.278217 6.938119 7.076296 7.229266 40 H 6.859947 5.149713 4.633942 4.619294 4.804855 41 H 4.034816 3.830485 2.733434 3.865113 3.816593 42 H 5.526354 6.123514 5.431217 6.168414 6.054660 43 H 4.999496 5.062629 4.689743 5.088638 5.344963 44 H 2.720258 1.089659 2.184910 2.813076 4.225134 45 H 3.297631 1.089279 2.176734 2.737721 4.183437 46 H 6.079785 4.222639 2.784074 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171219 1.091845 48 H 5.884010 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418946 25 C 4.161042 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254447 5.761903 10.288423 6.767349 27 C 4.877297 7.243259 6.561711 10.530335 7.377813 28 C 6.126835 8.530622 7.910375 11.865964 8.755131 29 C 6.576015 8.989335 8.553931 12.910054 9.549224 30 C 5.870151 8.219091 7.962902 12.722843 9.093086 31 C 4.531459 6.861648 6.611897 11.479225 7.764551 32 H 6.785708 7.984603 7.082752 8.880358 7.163793 33 H 5.739849 7.647302 7.230527 11.274120 8.085506 34 H 2.440576 4.189889 3.175288 7.094585 3.780698 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820224 2.742033 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184498 5.870672 4.631904 2.673275 3.401501 40 H 3.784573 4.022160 2.686851 4.590148 2.148079 41 H 4.899744 7.145537 6.290541 9.775032 6.920303 42 H 7.639171 10.054604 9.629457 13.928014 10.619021 43 H 6.510930 8.775449 8.659522 13.611425 9.864671 44 H 3.387561 5.160651 5.010421 9.858812 6.122908 45 H 2.569589 3.956134 3.547214 8.105846 4.479177 46 H 2.769333 4.791464 4.198194 8.597392 5.102185 47 H 2.685131 4.464749 4.392198 9.447986 5.588151 48 H 3.436934 5.698754 5.407206 10.257775 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025836 7.925229 6.718586 27 C 8.702355 9.609273 9.365984 8.151935 7.069596 28 C 10.082458 10.990686 10.724894 9.489892 8.430609 29 C 10.839063 11.846245 11.706690 10.527067 9.387256 30 C 10.316601 11.422689 11.445184 10.360503 9.133009 31 C 8.963085 10.091947 10.173922 9.140499 7.882361 32 H 7.931986 8.370510 8.093606 7.335625 6.839886 33 H 9.088236 10.046380 10.106983 9.216735 8.168240 34 H 5.105097 5.995793 5.839289 4.726791 3.539105 35 H 6.797044 8.065451 8.393845 7.543034 6.170831 36 H 2.929238 4.246299 5.260324 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263759 9.056431 8.681532 7.414574 6.433132 42 H 11.915776 12.912219 12.744280 11.544229 10.425871 43 H 11.040886 12.199055 12.305122 11.267116 10.007133 44 H 7.076801 8.229009 8.539958 7.771963 6.543474 45 H 5.409912 6.503088 6.797956 6.086248 4.904929 46 H 6.455301 7.445008 7.325338 6.172307 4.940643 47 H 6.782598 7.941485 8.097277 7.135706 5.821650 48 H 7.837345 8.942426 8.944954 7.838027 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626329 5.613495 6.430421 7.190280 7.201255 33 H 3.165513 3.688686 4.093343 4.082883 3.605994 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762665 4.037390 4.989140 5.046240 4.094207 36 H 7.308993 8.318913 9.601050 10.029751 9.215688 37 H 8.331532 9.142540 10.508409 11.151097 10.504479 38 H 10.046118 10.630314 12.013477 12.839004 12.368964 39 H 8.149194 8.191945 9.477369 10.607115 10.581932 40 H 5.904995 6.139362 7.478319 8.484655 8.322849 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987984 4.920359 4.975478 4.040178 45 H 3.461001 4.488555 5.708033 6.129183 5.423435 46 H 3.319640 3.649065 4.727846 5.433581 5.217392 47 H 4.007876 4.724282 5.633887 5.957078 5.405072 48 H 2.671969 3.194759 3.927380 4.236568 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466848 0.000000 33 H 3.108909 4.161389 0.000000 34 H 4.434594 5.023616 4.981151 0.000000 35 H 2.827906 7.126654 4.780198 3.483849 0.000000 36 H 7.860914 8.795509 8.574467 5.230537 5.211481 37 H 9.129054 8.393099 9.261676 5.632881 6.806445 38 H 11.022796 9.123198 10.880916 7.017997 8.931542 39 H 9.437735 7.382157 9.493402 5.012831 8.081816 40 H 7.130769 6.479317 7.590635 2.756815 5.632946 41 H 3.363415 5.279305 4.251861 3.182750 4.521276 42 H 3.383811 7.968648 4.847232 6.933354 6.052416 43 H 2.132497 7.987040 4.103280 6.554115 4.562708 44 H 2.800017 5.158782 2.677967 3.644746 2.561301 45 H 4.098947 4.602353 3.784049 2.559302 3.028774 46 H 4.242230 7.415053 6.258976 2.653790 3.060115 47 H 4.428847 8.596127 6.840307 3.881966 2.514162 48 H 3.069512 7.887983 5.750318 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221486 8.815216 10.099834 7.351955 5.456935 42 H 11.091019 12.233353 13.910167 11.583269 9.503013 43 H 9.723184 11.144949 13.113458 11.541376 9.239351 44 H 6.056310 7.087359 9.032847 8.286840 6.107810 45 H 4.864600 5.513132 7.318919 6.656121 4.598744 46 H 5.799018 6.885489 8.468979 6.399575 4.061880 47 H 5.351715 6.963015 8.869603 7.555398 5.164414 48 H 6.691917 8.110870 9.929650 8.105679 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974585 4.513876 0.000000 45 H 4.571388 7.186943 6.069496 1.770132 0.000000 46 H 3.490845 6.387301 6.050756 4.763303 4.411548 47 H 4.893548 6.870190 5.983270 4.909139 4.829101 48 H 3.557944 5.131631 4.544974 4.417830 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724518 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520650513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000004 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2367 79. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000154 0.000000698 0.000000291 2 9 0.000000351 0.000001134 0.000000638 3 9 -0.000000371 0.000000407 -0.000000057 4 8 -0.000000145 -0.000000127 -0.000000175 5 7 0.000000964 -0.000000412 -0.000000129 6 7 0.000000730 -0.000000596 0.000000457 7 7 0.000001004 -0.000000746 0.000000164 8 7 -0.000000197 0.000000064 -0.000000034 9 7 -0.000000398 -0.000002152 -0.000001068 10 6 0.000000906 -0.000000775 0.000000207 11 6 0.000000683 0.000000533 0.000001122 12 6 0.000000493 0.000000109 0.000000393 13 6 0.000000029 0.000000278 0.000000259 14 6 -0.000000227 0.000000646 0.000000053 15 6 -0.000000623 0.000000826 -0.000000057 16 6 0.000000013 0.000000373 0.000000156 17 6 -0.000000058 0.000000285 0.000000048 18 6 -0.000000145 -0.000000056 -0.000000255 19 6 -0.000000654 -0.000001637 -0.000001160 20 6 -0.000000243 -0.000000497 -0.000000377 21 6 -0.000000115 -0.000000741 -0.000000315 22 6 -0.000000064 -0.000001150 -0.000000564 23 6 -0.000000269 -0.000001385 -0.000000716 24 6 -0.000000491 -0.000001170 -0.000000630 25 6 -0.000000403 -0.000000698 -0.000000546 26 6 0.000000079 0.000000565 0.000000318 27 6 -0.000000082 0.000000358 -0.000000014 28 6 -0.000000227 0.000000603 0.000000097 29 6 -0.000000039 0.000000949 0.000000393 30 6 0.000000188 0.000001119 0.000000501 31 6 0.000000073 0.000000997 0.000000432 32 1 0.000001004 -0.000001169 0.000000161 33 1 0.000000945 0.000000191 0.000000741 34 1 -0.000000176 -0.000000113 -0.000000135 35 1 -0.000000026 0.000000961 0.000000358 36 1 -0.000000056 0.000000241 0.000000061 37 1 0.000000052 -0.000000527 -0.000000154 38 1 -0.000000073 -0.000001245 -0.000000535 39 1 -0.000000657 -0.000001327 -0.000000946 40 1 -0.000000529 -0.000000608 -0.000000585 41 1 -0.000000282 0.000000075 -0.000000136 42 1 -0.000000061 0.000001101 0.000000414 43 1 0.000000284 0.000001425 0.000000745 44 1 0.000000638 0.000000425 0.000000517 45 1 0.000000503 0.000000147 0.000000403 46 1 -0.000000761 0.000000551 -0.000000257 47 1 -0.000000771 0.000001047 -0.000000073 48 1 -0.000000641 0.000001025 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000074 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= -9.55D-12 DEPred=-3.93D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.63366366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34953 0.65047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 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2.78463 R32 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.730626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926421 6.673672 2 9 0 -1.989183 10.819262 2.821694 3 9 0 2.367811 9.375956 -0.054685 4 8 0 1.084457 8.418370 4.470079 5 7 0 1.125835 11.197554 5.089221 6 7 0 2.143371 10.918529 5.935400 7 7 0 2.702013 12.623221 4.566702 8 7 0 -0.492368 7.381518 6.489991 9 7 0 3.769345 4.254696 11.990060 10 6 0 3.060321 11.796707 5.583408 11 6 0 1.480086 12.213183 4.284134 12 6 0 -0.101806 10.427950 5.115954 13 6 0 -0.055073 9.191352 4.179761 14 6 0 -1.351210 8.339297 4.373917 15 6 0 -1.369022 7.117978 3.443995 16 6 0 -1.478380 7.879589 5.803378 17 6 0 -2.193869 7.228641 8.034172 18 6 0 -0.874554 7.012708 7.765495 19 6 0 2.985407 4.722488 11.278585 20 6 0 0.121002 6.429781 8.682260 21 6 0 -0.114487 6.371299 10.060174 22 6 0 0.818203 5.809990 10.914142 23 6 0 2.013888 5.301821 10.397226 24 6 0 2.264417 5.361858 9.023748 25 6 0 1.322473 5.922343 8.177965 26 6 0 0.069886 9.649342 2.730047 27 6 0 1.179054 9.294857 1.966310 28 6 0 1.283542 9.734259 0.658468 29 6 0 0.320781 10.524760 0.057939 30 6 0 -0.791017 10.885647 0.808398 31 6 0 -0.892830 10.445732 2.114723 32 1 0 4.018919 11.848094 6.080543 33 1 0 0.824936 12.618510 3.526706 34 1 0 0.912620 7.973315 5.323014 35 1 0 -2.207692 8.974842 4.140725 36 1 0 -2.744138 7.002840 8.934779 37 1 0 -1.027584 6.782048 10.475291 38 1 0 0.628857 5.770761 11.980388 39 1 0 3.191693 4.967680 8.624583 40 1 0 1.511238 5.963522 7.112518 41 1 0 1.954040 8.677385 2.399042 42 1 0 0.441165 10.847257 -0.969010 43 1 0 -1.579461 11.502619 0.394528 44 1 0 -0.929756 11.081032 4.841474 45 1 0 -0.239938 10.104684 6.146948 46 1 0 -0.486926 6.499186 3.616895 47 1 0 -2.260033 6.514185 3.627459 48 1 0 -1.377309 7.427940 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647804 4.234232 4.799736 0.000000 5 N 5.482057 3.871449 5.596471 2.847615 0.000000 6 N 5.977212 5.175231 6.189590 3.085329 1.352499 7 N 7.665687 5.320398 5.658059 4.506284 2.188582 8 N 2.551362 5.245469 7.415605 2.764323 4.375256 9 N 9.342020 12.661481 13.163111 9.005271 10.139674 10 C 7.254663 5.837804 6.174764 4.068993 2.084573 11 C 6.630348 4.014670 5.259588 3.819909 1.343563 12 C 4.117901 2.996489 5.825909 2.421320 1.449174 13 C 4.045200 2.869707 4.882108 1.407237 2.499301 14 C 2.847115 2.994433 5.875228 2.438847 3.849291 15 C 3.697767 3.804123 5.594922 2.960309 5.057076 16 C 1.734566 4.218179 7.165837 2.938725 4.277949 17 C 1.718386 6.332802 9.531501 4.986546 5.953608 18 C 2.540037 6.338250 8.789374 4.083304 5.355084 19 C 8.187407 11.551458 12.266996 7.976772 9.148372 20 C 3.984808 7.620148 9.490117 4.756595 6.054030 21 C 4.699680 8.700256 10.839749 6.072654 7.038573 22 C 6.072287 9.922799 11.637550 6.957045 7.940415 23 C 6.758193 10.190948 11.223471 6.760754 7.982683 24 C 6.291555 9.292032 9.926814 5.609855 7.129672 25 C 4.977351 7.977250 8.988699 4.476072 6.116115 26 C 5.273591 2.369995 3.620765 2.360584 3.012920 27 C 6.427572 3.618454 2.346091 2.654437 3.657275 28 C 7.590285 4.070320 1.346332 4.037274 4.668797 29 C 7.835931 3.614001 2.350057 4.948440 5.139510 30 C 6.923996 2.343793 3.605867 4.797163 4.700750 31 C 5.610635 1.356952 4.059869 3.683418 3.672585 32 H 8.042971 6.912010 6.817525 4.792459 3.126637 33 H 6.810437 3.413737 5.071586 4.312595 2.133332 34 H 4.118744 4.772470 5.744966 0.977292 3.239728 35 H 2.847545 2.278042 6.220739 3.355054 4.117341 36 H 2.453638 7.246023 10.610098 6.049414 6.881906 37 H 4.423387 8.706396 11.363867 6.572735 7.289970 38 H 6.768909 10.780685 12.683233 7.976349 8.785514 39 H 7.115220 9.734269 9.769411 5.797207 7.455058 40 H 4.919306 7.364939 7.984186 3.631928 5.624709 41 H 6.569800 4.507247 2.584567 2.261075 3.778126 42 H 8.867533 4.502978 2.590885 5.991412 6.106852 43 H 7.360230 2.554600 4.506157 5.763607 5.426954 44 H 4.183799 2.295740 6.144396 3.359279 2.073743 45 H 3.538321 3.824630 6.766953 2.722051 2.044135 46 H 4.193657 4.642432 5.468623 2.623058 5.181061 47 H 3.433573 4.388200 6.569997 3.939739 5.961106 48 H 4.592874 3.472057 4.882123 3.366869 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445800 6.432617 0.000000 9 N 9.149282 11.237332 7.628234 0.000000 10 C 1.317533 1.358382 5.739110 9.921181 0.000000 11 C 2.200627 1.319500 5.665808 11.311919 2.087752 12 C 2.439872 3.603095 3.364709 10.017395 3.477220 13 C 3.301297 4.419159 2.967135 9.999876 4.296950 14 C 4.615491 5.900660 2.476433 10.045381 5.733948 15 C 5.743534 6.938407 3.180577 10.374797 6.788717 16 C 4.729658 6.442600 1.300667 8.885578 5.999335 17 C 6.068918 8.068117 2.302819 7.749407 7.381056 18 C 5.264271 7.382544 1.381664 6.857067 6.567449 19 C 8.224935 10.370692 6.488141 1.157405 9.082137 20 C 5.637736 7.871349 2.467401 5.383580 6.859036 21 C 6.541328 8.786207 3.729550 4.825828 7.717246 22 C 7.255419 9.500466 4.874464 3.505107 8.323737 23 C 7.174403 9.384638 5.086545 2.591374 8.151773 24 C 6.358391 8.531363 4.254270 3.505655 7.340074 25 C 5.537584 7.736027 2.876125 4.827037 6.652818 26 C 4.022991 4.375539 4.426774 11.337373 4.657848 27 C 4.395440 4.489927 5.188276 11.514703 4.783495 28 C 5.476112 5.062850 6.534210 12.830035 5.627226 29 C 6.166152 5.513869 7.205031 13.913367 6.297122 30 C 5.907442 5.417128 6.681962 13.776646 6.201900 31 C 4.903022 4.865856 5.356561 12.553369 5.429946 32 H 2.098294 2.150995 6.361576 9.625194 1.081061 33 H 3.229553 2.145934 6.159743 12.257703 3.146797 34 H 3.250239 5.039401 1.919908 8.150982 4.393035 35 H 5.092203 6.131667 3.316636 10.936947 6.147864 36 H 6.943820 8.962664 3.345274 7.701460 8.240424 37 H 6.912021 9.107174 4.065518 5.629614 8.110998 38 H 8.083016 10.306160 5.830621 3.487293 9.118410 39 H 6.613871 8.678335 4.894425 3.488332 7.476738 40 H 5.131987 7.228465 2.532328 5.639995 6.226065 41 H 4.190990 4.563752 4.939641 10.716489 4.592844 42 H 7.111502 6.237755 8.277653 14.915634 7.120086 43 H 6.700888 6.082253 7.437736 14.683271 6.966961 44 H 3.266066 3.955198 4.073736 10.944528 4.121089 45 H 2.527302 4.182736 2.756271 9.189051 3.751297 46 H 5.641322 6.969595 3.005531 9.657301 6.671871 47 H 6.641897 7.926184 3.474333 10.554230 7.748351 48 H 6.090515 6.952422 4.187091 11.338870 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799093 2.544426 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976853 2.526393 1.506938 2.481673 17 C 7.239227 4.809190 4.825264 3.916772 4.665013 18 C 6.686490 4.391023 4.274989 3.672852 4.350970 19 C 10.358516 8.947692 8.922363 8.919752 9.277942 20 C 7.391777 5.362232 5.284863 4.937153 5.489372 21 C 8.368567 6.395458 6.521924 6.142965 6.775339 22 C 9.240995 7.469334 7.586047 7.340183 7.892901 23 C 9.242390 7.658015 7.620100 7.538594 7.942917 24 C 8.367783 6.821669 6.596156 6.599912 6.886181 25 C 7.400097 5.630717 5.345062 5.240328 5.575318 26 C 3.313175 2.515603 1.525463 2.537329 2.997996 27 C 3.738925 3.583959 2.536365 3.621036 3.662655 28 C 4.396492 4.719065 3.806066 4.763654 4.651900 29 C 4.696327 5.076561 4.348409 5.118541 5.091853 30 C 4.359014 4.386290 3.844260 4.417085 4.634197 31 C 3.668918 3.103776 2.557281 3.122681 3.614923 32 H 3.131461 4.464035 5.221940 6.637960 7.639063 33 H 1.080374 2.860614 3.598097 4.874940 5.922511 34 H 4.402020 2.664051 1.930563 2.481865 3.077044 35 H 4.909902 2.738130 2.163833 1.091722 2.153310 36 H 8.162123 5.770331 5.884799 4.952558 5.661530 37 H 8.609070 6.547684 6.810597 6.305278 7.047593 38 H 10.072822 8.327289 8.545057 8.269005 8.869979 39 H 8.617797 7.278198 6.938108 7.076293 7.229273 40 H 6.859956 5.149689 4.633927 4.619291 4.804865 41 H 4.034857 3.830482 2.733433 3.865115 3.816598 42 H 5.526358 6.123514 5.431217 6.168415 6.054660 43 H 4.999476 5.062632 4.689744 5.088638 5.344961 44 H 2.720245 1.089659 2.184908 2.813067 4.225127 45 H 3.297625 1.089279 2.176735 2.737728 4.183443 46 H 6.079811 4.222639 2.784075 2.169349 1.091280 47 H 6.848233 4.710745 3.511995 2.171219 1.091845 48 H 5.884022 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288422 6.767349 27 C 4.877297 7.243260 6.561711 10.530333 7.377812 28 C 6.126836 8.530623 7.910376 11.865962 8.755130 29 C 6.576016 8.989336 8.553932 12.910053 9.549224 30 C 5.870152 8.219094 7.962903 12.722842 9.093087 31 C 4.531460 6.861651 6.611899 11.479225 7.764551 32 H 6.785731 7.984657 7.082802 8.880430 7.163853 33 H 5.739849 7.647295 7.230533 11.274148 8.085519 34 H 2.440577 4.189891 3.175290 7.094585 3.780699 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742030 2.723898 4.581610 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401500 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290541 9.775030 6.920302 42 H 7.639172 10.054605 9.629458 13.928013 10.619021 43 H 6.510931 8.775451 8.659523 13.611424 9.864672 44 H 3.387549 5.160642 5.010409 9.858802 6.122897 45 H 2.569597 3.956145 3.547216 8.105835 4.479173 46 H 2.769332 4.791461 4.198194 8.597397 5.102187 47 H 2.685131 4.464745 4.392199 9.447991 5.588154 48 H 3.436934 5.698752 5.407207 10.257778 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070832 9.025836 7.925223 6.718579 27 C 8.702360 9.609277 9.365983 8.151928 7.069588 28 C 10.082463 10.990690 10.724893 9.489885 8.430602 29 C 10.839068 11.846249 11.706689 10.527061 9.387250 30 C 10.316607 11.422694 11.445184 10.360498 9.133003 31 C 8.963091 10.091953 10.173922 9.140493 7.882355 32 H 7.932073 8.370600 8.093676 7.335666 6.839921 33 H 9.088254 10.046402 10.107007 9.216755 8.168256 34 H 5.105104 5.995798 5.839289 4.726785 3.539097 35 H 6.797045 8.065452 8.393845 7.543032 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263763 9.056435 8.681531 7.414566 6.433125 42 H 11.915782 12.912224 12.744279 11.544223 10.425864 43 H 11.040892 12.199061 12.305122 11.267111 10.007127 44 H 7.076799 8.229006 8.539947 7.771944 6.543453 45 H 5.409920 6.503091 6.797947 6.086228 4.904909 46 H 6.455300 7.445009 7.325342 6.172314 4.940651 47 H 6.782595 7.941484 8.097282 7.135716 5.821661 48 H 7.837345 8.942427 8.944957 7.838032 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626294 5.613445 6.430356 7.190215 7.201202 33 H 3.165553 3.688754 4.093411 4.082929 3.606012 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989142 5.046243 4.094209 36 H 7.308995 8.318915 9.601051 10.029753 9.215690 37 H 8.331544 9.142550 10.508419 11.151108 10.504490 38 H 10.046126 10.630321 12.013484 12.839012 12.368972 39 H 8.149183 8.191934 9.477357 10.607104 10.581922 40 H 5.904981 6.139348 7.478306 8.484642 8.322837 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987990 4.920368 4.975489 4.040189 45 H 3.461002 4.488551 5.708031 6.129184 5.423441 46 H 3.319641 3.649068 4.727848 5.433581 5.217391 47 H 4.007877 4.724285 5.633889 5.957078 5.405071 48 H 2.671970 3.194763 3.927383 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466810 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023630 4.981189 0.000000 35 H 2.827908 7.126651 4.780185 3.483850 0.000000 36 H 7.860917 8.795572 8.574456 5.230540 5.211480 37 H 9.129066 8.393201 9.261693 5.632892 6.806448 38 H 11.022805 9.123304 10.880940 7.018005 8.931544 39 H 9.437725 7.382177 9.493423 5.012821 8.081812 40 H 7.130757 6.479322 7.590647 2.756798 5.632943 41 H 3.363415 5.279258 4.251937 3.182748 4.521278 42 H 3.383811 7.968576 4.847276 6.933353 6.052419 43 H 2.132497 7.986988 4.103276 6.554115 4.562710 44 H 2.800025 5.158784 2.677946 3.644741 2.561290 45 H 4.098953 4.602363 3.784038 2.559295 3.028784 46 H 4.242229 7.415053 6.259012 2.653794 3.060115 47 H 4.428846 8.596129 6.840319 3.881969 2.514162 48 H 3.069510 7.887967 5.750343 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744369 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815225 10.099841 7.351943 5.456921 42 H 11.091021 12.233364 13.910175 11.583258 9.503001 43 H 9.723187 11.144961 13.113467 11.541367 9.239340 44 H 6.056301 7.087365 9.032848 8.286817 6.107782 45 H 4.864613 5.513153 7.318929 6.656093 4.598713 46 H 5.799014 6.885486 8.468978 6.399584 4.061892 47 H 5.351709 6.963008 8.869599 7.555411 5.164430 48 H 6.691914 8.110869 9.929650 8.105685 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974596 4.513887 0.000000 45 H 4.571381 7.186945 6.069504 1.770132 0.000000 46 H 3.490850 6.387300 6.050754 4.763297 4.411551 47 H 4.893552 6.870190 5.983268 4.909130 4.829108 48 H 3.557950 5.131631 4.544971 4.417825 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514376952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000062 0.000000702 0.000000219 2 9 0.000000406 0.000001065 0.000000722 3 9 -0.000000361 0.000000405 -0.000000078 4 8 -0.000000115 -0.000000029 0.000000034 5 7 0.000000146 0.000000547 0.000001341 6 7 0.000001005 -0.000001087 -0.000000502 7 7 0.000000745 0.000000255 0.000001317 8 7 -0.000000188 -0.000000003 -0.000000113 9 7 -0.000000421 -0.000002139 -0.000001085 10 6 0.000001008 -0.000000831 0.000000244 11 6 0.000001536 -0.000001338 -0.000000707 12 6 0.000000389 0.000000378 0.000000568 13 6 0.000000169 0.000000373 0.000000087 14 6 -0.000000172 0.000000721 0.000000185 15 6 -0.000000573 0.000000836 -0.000000080 16 6 -0.000000309 0.000000522 0.000000033 17 6 -0.000000069 0.000000230 0.000000058 18 6 -0.000000183 -0.000000073 -0.000000076 19 6 -0.000000513 -0.000001706 -0.000001037 20 6 -0.000000236 -0.000000507 -0.000000329 21 6 -0.000000098 -0.000000670 -0.000000323 22 6 -0.000000120 -0.000001111 -0.000000514 23 6 -0.000000328 -0.000001360 -0.000000722 24 6 -0.000000475 -0.000001190 -0.000000743 25 6 -0.000000430 -0.000000771 -0.000000582 26 6 -0.000000065 0.000000604 0.000000146 27 6 -0.000000222 0.000000406 0.000000061 28 6 -0.000000132 0.000000563 0.000000111 29 6 -0.000000055 0.000000964 0.000000337 30 6 0.000000118 0.000001141 0.000000564 31 6 0.000000212 0.000000882 0.000000537 32 1 0.000000958 -0.000001088 0.000000226 33 1 0.000000892 0.000000210 0.000000604 34 1 -0.000000158 -0.000000140 -0.000000160 35 1 -0.000000013 0.000000946 0.000000332 36 1 -0.000000033 0.000000249 0.000000072 37 1 0.000000071 -0.000000492 -0.000000171 38 1 -0.000000045 -0.000001219 -0.000000529 39 1 -0.000000660 -0.000001356 -0.000000938 40 1 -0.000000546 -0.000000623 -0.000000583 41 1 -0.000000307 0.000000101 -0.000000171 42 1 -0.000000049 0.000001109 0.000000376 43 1 0.000000277 0.000001428 0.000000731 44 1 0.000000584 0.000000449 0.000000555 45 1 0.000000476 0.000000002 0.000000314 46 1 -0.000000774 0.000000557 -0.000000271 47 1 -0.000000761 0.000001059 -0.000000064 48 1 -0.000000640 0.000001028 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000785 RMS 0.000000105 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.18D-12 DEPred=-5.73D-11 R=-5.55D-02 Trust test=-5.55D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.31433069D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68729 0.31271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 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-0.00000 -0.00000 0.00051 D115 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.597611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926423 6.673672 2 9 0 -1.989184 10.819260 2.821695 3 9 0 2.367808 9.375958 -0.054689 4 8 0 1.084458 8.418372 4.470080 5 7 0 1.125835 11.197551 5.089223 6 7 0 2.143365 10.918523 5.935408 7 7 0 2.702017 12.623219 4.566719 8 7 0 -0.492368 7.381517 6.489989 9 7 0 3.769348 4.254699 11.990058 10 6 0 3.060316 11.796706 5.583429 11 6 0 1.480098 12.213171 4.284130 12 6 0 -0.101809 10.427952 5.115951 13 6 0 -0.055073 9.191353 4.179759 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369020 7.117978 3.443993 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193868 7.228643 8.034172 18 6 0 -0.874553 7.012709 7.765494 19 6 0 2.985409 4.722491 11.278583 20 6 0 0.121003 6.429782 8.682259 21 6 0 -0.114483 6.371306 10.060173 22 6 0 0.818208 5.809997 10.914141 23 6 0 2.013890 5.301823 10.397225 24 6 0 2.264416 5.361854 9.023746 25 6 0 1.322472 5.922339 8.177963 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179052 9.294858 1.966307 28 6 0 1.283539 9.734260 0.658465 29 6 0 0.320777 10.524760 0.057937 30 6 0 -0.791021 10.885647 0.808397 31 6 0 -0.892833 10.445731 2.114723 32 1 0 4.018907 11.848096 6.080575 33 1 0 0.824956 12.618494 3.526694 34 1 0 0.912619 7.973316 5.323014 35 1 0 -2.207692 8.974840 4.140722 36 1 0 -2.744136 7.002844 8.934780 37 1 0 -1.027578 6.782058 10.475291 38 1 0 0.628863 5.770773 11.980388 39 1 0 3.191689 4.967672 8.624580 40 1 0 1.511234 5.963514 7.112515 41 1 0 1.954039 8.677387 2.399038 42 1 0 0.441159 10.847258 -0.969012 43 1 0 -1.579466 11.502618 0.394529 44 1 0 -0.929756 11.081035 4.841466 45 1 0 -0.239947 10.104686 6.146945 46 1 0 -0.486923 6.499186 3.616895 47 1 0 -2.260030 6.514184 3.627457 48 1 0 -1.377307 7.427939 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917738 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647803 4.234230 4.799739 0.000000 5 N 5.482053 3.871451 5.596475 2.847610 0.000000 6 N 5.977201 5.175232 6.189600 3.085324 1.352499 7 N 7.665682 5.320408 5.658075 4.506281 2.188582 8 N 2.551362 5.245466 7.415606 2.764323 4.375253 9 N 9.342020 12.661478 13.163113 9.005269 10.139668 10 C 7.254653 5.837810 6.174784 4.068992 2.084573 11 C 6.630348 4.014677 5.259577 3.819896 1.343563 12 C 4.117899 2.996485 5.825909 2.421319 1.449174 13 C 4.045199 2.869705 4.882109 1.407237 2.499300 14 C 2.847115 2.994431 5.875227 2.438847 3.849290 15 C 3.697769 3.804122 5.594921 2.960309 5.057074 16 C 1.734566 4.218176 7.165837 2.938725 4.277946 17 C 1.718386 6.332799 9.531502 4.986545 5.953602 18 C 2.540037 6.338247 8.789375 4.083303 5.355079 19 C 8.187407 11.551455 12.266998 7.976771 9.148366 20 C 3.984808 7.620145 9.490118 4.756594 6.054024 21 C 4.699680 8.700251 10.839749 6.072651 7.038564 22 C 6.072287 9.922794 11.637550 6.957042 7.940406 23 C 6.758193 10.190945 11.223473 6.760752 7.982677 24 C 6.291555 9.292030 9.926818 5.609856 7.129670 25 C 4.977351 7.977249 8.988703 4.476073 6.116113 26 C 5.273590 2.369995 3.620765 2.360585 3.012922 27 C 6.427571 3.618454 2.346091 2.654440 3.657277 28 C 7.590284 4.070320 1.346332 4.037276 4.668801 29 C 7.835929 3.614001 2.350057 4.948442 5.139514 30 C 6.923994 2.343794 3.605867 4.797164 4.700754 31 C 5.610633 1.356952 4.059869 3.683418 3.672588 32 H 8.042957 6.912017 6.817556 4.792462 3.126637 33 H 6.810442 3.413745 5.071562 4.312580 2.133332 34 H 4.118743 4.772468 5.744969 0.977292 3.239724 35 H 2.847546 2.278039 6.220737 3.355054 4.117341 36 H 2.453638 7.246019 10.610099 6.049413 6.881900 37 H 4.423387 8.706390 11.363866 6.572730 7.289958 38 H 6.768910 10.780680 12.683233 7.976346 8.785503 39 H 7.115220 9.734270 9.769416 5.797209 7.455058 40 H 4.919306 7.364939 7.984191 3.631932 5.624712 41 H 6.569800 4.507246 2.584567 2.261078 3.778127 42 H 8.867531 4.502978 2.590885 5.991414 6.106857 43 H 7.360227 2.554600 4.506157 5.763608 5.426958 44 H 4.183802 2.295733 6.144392 3.359279 2.073743 45 H 3.538314 3.824622 6.766956 2.722054 2.044135 46 H 4.193658 4.642431 5.468623 2.623059 5.181059 47 H 3.433576 4.388199 6.569996 3.939739 5.961105 48 H 4.592876 3.472057 4.882121 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432612 0.000000 9 N 9.149270 11.237316 7.628234 0.000000 10 C 1.317533 1.358382 5.739103 9.921163 0.000000 11 C 2.200627 1.319500 5.665803 11.311908 2.087752 12 C 2.439872 3.603095 3.364711 10.017397 3.477220 13 C 3.301295 4.419162 2.967136 9.999875 4.296953 14 C 4.615487 5.900662 2.476433 10.045380 5.733948 15 C 5.743530 6.938410 3.180576 10.374796 6.788718 16 C 4.729650 6.442598 1.300667 8.885578 5.999329 17 C 6.068905 8.068108 2.302819 7.749407 7.381042 18 C 5.264259 7.382536 1.381664 6.857067 6.567437 19 C 8.224924 10.370677 6.488141 1.157405 9.082120 20 C 5.637724 7.871338 2.467401 5.383580 6.859021 21 C 6.541311 8.786190 3.729549 4.825828 7.717225 22 C 7.255402 9.500447 4.874464 3.505107 8.323715 23 C 7.174391 9.384623 5.086545 2.591374 8.151757 24 C 6.358385 8.531354 4.254271 3.505655 7.340065 25 C 5.537578 7.736021 2.876125 4.827037 6.652811 26 C 4.022995 4.375549 4.426774 11.337372 4.657858 27 C 4.395447 4.489939 5.188277 11.514704 4.783510 28 C 5.476121 5.062865 6.534211 12.830036 5.627244 29 C 6.166161 5.513887 7.205031 13.913368 6.297140 30 C 5.907448 5.417144 6.681961 13.776645 6.201915 31 C 4.903026 4.865869 5.356560 12.553368 5.429958 32 H 2.098294 2.150995 6.361568 9.625172 1.081061 33 H 3.229553 2.145934 6.159740 12.257693 3.146797 34 H 3.250232 5.039397 1.919908 8.150981 4.393032 35 H 5.092200 6.131671 3.316636 10.936947 6.147865 36 H 6.943806 8.962653 3.345273 7.701460 8.240408 37 H 6.912001 9.107154 4.065518 5.629614 8.110973 38 H 8.082997 10.306138 5.830621 3.487293 9.118384 39 H 6.613868 8.678330 4.894425 3.488332 7.476734 40 H 5.131987 7.228465 2.532329 5.639995 6.226065 41 H 4.190997 4.563760 4.939642 10.716490 4.592858 42 H 7.111512 6.237774 8.277653 14.915635 7.120106 43 H 6.700894 6.082270 7.437735 14.683270 6.966976 44 H 3.266067 3.955198 4.073742 10.944533 4.121088 45 H 2.527301 4.182735 2.756274 9.189056 3.751295 46 H 5.641317 6.969597 3.005530 9.657299 6.671872 47 H 6.641892 7.926187 3.474333 10.554229 7.748351 48 H 6.090514 6.952428 4.187090 11.338868 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976853 2.526393 1.506938 2.481673 17 C 7.239224 4.809189 4.825264 3.916772 4.665015 18 C 6.686485 4.391023 4.274988 3.672852 4.350970 19 C 10.358505 8.947694 8.922363 8.919752 9.277941 20 C 7.391770 5.362234 5.284863 4.937153 5.489372 21 C 8.368558 6.395457 6.521922 6.142965 6.775339 22 C 9.240984 7.469333 7.586045 7.340183 7.892901 23 C 9.242381 7.658017 7.620100 7.538594 7.942916 24 C 8.367775 6.821673 6.596158 6.599912 6.886179 25 C 7.400091 5.630722 5.345064 5.240328 5.575316 26 C 3.313171 2.515603 1.525463 2.537328 2.997995 27 C 3.738915 3.583959 2.536365 3.621035 3.662654 28 C 4.396484 4.719065 3.806066 4.763653 4.651899 29 C 4.696324 5.076560 4.348408 5.118540 5.091852 30 C 4.359016 4.386288 3.844260 4.417083 4.634196 31 C 3.668920 3.103773 2.557280 3.122679 3.614922 32 H 3.131461 4.464035 5.221944 6.637960 7.639067 33 H 1.080374 2.860614 3.598089 4.874937 5.922504 34 H 4.402009 2.664052 1.930563 2.481864 3.077044 35 H 4.909904 2.738129 2.163833 1.091723 2.153310 36 H 8.162121 5.770330 5.884798 4.952559 5.661531 37 H 8.609060 6.547680 6.810594 6.305277 7.047594 38 H 10.072810 8.327286 8.545054 8.269005 8.869980 39 H 8.617790 7.278204 6.938110 7.076294 7.229271 40 H 6.859953 5.149697 4.633931 4.619291 4.804862 41 H 4.034844 3.830484 2.733434 3.865115 3.816596 42 H 5.526356 6.123513 5.431217 6.168414 6.054659 43 H 4.999482 5.062629 4.689743 5.088636 5.344960 44 H 2.720249 1.089659 2.184909 2.813069 4.225128 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079803 4.222639 2.784074 2.169349 1.091280 47 H 6.848229 4.710744 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288422 6.767349 27 C 4.877298 7.243260 6.561712 10.530334 7.377813 28 C 6.126836 8.530623 7.910376 11.865964 8.755131 29 C 6.576015 8.989335 8.553931 12.910054 9.549224 30 C 5.870150 8.219092 7.962902 12.722842 9.093086 31 C 4.531459 6.861649 6.611897 11.479223 7.764550 32 H 6.785725 7.984639 7.082787 8.880408 7.163835 33 H 5.739849 7.647297 7.230531 11.274139 8.085515 34 H 2.440576 4.189890 3.175289 7.094584 3.780698 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742031 2.723898 4.581610 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673274 3.401500 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899746 7.145539 6.290543 9.775031 6.920304 42 H 7.639171 10.054604 9.629457 13.928014 10.619022 43 H 6.510929 8.775449 8.659521 13.611423 9.864671 44 H 3.387553 5.160646 5.010415 9.858807 6.122902 45 H 2.569594 3.956142 3.547217 8.105841 4.479176 46 H 2.769332 4.791462 4.198194 8.597395 5.102186 47 H 2.685131 4.464747 4.392200 9.447990 5.588154 48 H 3.436934 5.698753 5.407207 10.257777 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070831 9.025835 7.925224 6.718581 27 C 8.702359 9.609276 9.365984 8.151931 7.069591 28 C 10.082462 10.990690 10.724894 9.489888 8.430605 29 C 10.839067 11.846248 11.706689 10.527063 9.387252 30 C 10.316605 11.422692 11.445183 10.360499 9.133005 31 C 8.963089 10.091950 10.173921 9.140494 7.882356 32 H 7.932046 8.370572 8.093655 7.335654 6.839911 33 H 9.088249 10.046396 10.107000 9.216749 8.168251 34 H 5.105101 5.995796 5.839289 4.726786 3.539099 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056435 8.681532 7.414570 6.433128 42 H 11.915780 12.912223 12.744280 11.544225 10.425867 43 H 11.040889 12.199058 12.305121 11.267112 10.007128 44 H 7.076802 8.229010 8.539953 7.771951 6.543461 45 H 5.409920 6.503092 6.797952 6.086237 4.904917 46 H 6.455301 7.445009 7.325341 6.172312 4.940649 47 H 6.782597 7.941485 8.097281 7.135714 5.821658 48 H 7.837345 8.942427 8.944956 7.838030 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613466 6.430382 7.190241 7.201221 33 H 3.165541 3.688733 4.093389 4.082915 3.606006 34 H 3.200429 3.617311 4.999652 5.880576 5.636117 35 H 2.762665 4.037391 4.989141 5.046240 4.094206 36 H 7.308994 8.318915 9.601051 10.029752 9.215688 37 H 8.331540 9.142548 10.508417 11.151105 10.504486 38 H 10.046123 10.630320 12.013483 12.839009 12.368969 39 H 8.149186 8.191938 9.477362 10.607108 10.581924 40 H 5.904985 6.139353 7.478311 8.484646 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920363 4.975482 4.040182 45 H 3.461001 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649067 4.727848 5.433581 5.217391 47 H 4.007876 4.724283 5.633888 5.957077 5.405069 48 H 2.671969 3.194761 3.927381 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466823 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434594 5.023629 4.981178 0.000000 35 H 2.827905 7.126652 4.780188 3.483850 0.000000 36 H 7.860915 8.795550 8.574459 5.230538 5.211481 37 H 9.129061 8.393168 9.261689 5.632888 6.806448 38 H 11.022802 9.123270 10.880933 7.018002 8.931544 39 H 9.437727 7.382173 9.493416 5.012823 8.081813 40 H 7.130760 6.479323 7.590643 2.756802 5.632944 41 H 3.363415 5.279280 4.251914 3.182751 4.521278 42 H 3.383811 7.968603 4.847262 6.933355 6.052416 43 H 2.132497 7.987006 4.103277 6.554115 4.562707 44 H 2.800018 5.158783 2.677951 3.644743 2.561293 45 H 4.098949 4.602360 3.784041 2.559298 3.028779 46 H 4.242228 7.415057 6.259001 2.653793 3.060115 47 H 4.428844 8.596131 6.840314 3.881969 2.514162 48 H 3.069509 7.887974 5.750335 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221488 8.815224 10.099840 7.351948 5.456926 42 H 11.091020 12.233361 13.910173 11.583262 9.503005 43 H 9.723184 11.144956 13.113463 11.541369 9.239342 44 H 6.056305 7.087366 9.032851 8.286825 6.107791 45 H 4.864609 5.513148 7.318928 6.656103 4.598724 46 H 5.799015 6.885487 8.468978 6.399581 4.061888 47 H 5.351712 6.963011 8.869601 7.555408 5.164426 48 H 6.691915 8.110869 9.929650 8.105683 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974589 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490850 6.387300 6.050754 4.763298 4.411550 47 H 4.893551 6.870188 5.983266 4.909132 4.829105 48 H 3.557947 5.131630 4.544971 4.417825 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516849723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3401 657. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000031 0.000000702 0.000000253 2 9 0.000000311 0.000001138 0.000000597 3 9 -0.000000382 0.000000412 -0.000000067 4 8 -0.000000188 -0.000000029 -0.000000190 5 7 0.000001139 -0.000000767 -0.000000306 6 7 0.000000436 -0.000000073 0.000000789 7 7 0.000001395 -0.000001179 -0.000000267 8 7 -0.000000192 0.000000076 -0.000000117 9 7 -0.000000561 -0.000002060 -0.000001199 10 6 0.000000862 -0.000000779 0.000000326 11 6 0.000000340 0.000000897 0.000001526 12 6 0.000000595 0.000000032 0.000000254 13 6 -0.000000022 0.000000305 0.000000186 14 6 -0.000000154 0.000000606 0.000000167 15 6 -0.000000630 0.000000821 -0.000000049 16 6 -0.000000155 0.000000447 0.000000087 17 6 -0.000000096 0.000000252 0.000000043 18 6 -0.000000160 -0.000000080 -0.000000143 19 6 -0.000000201 -0.000001897 -0.000000777 20 6 -0.000000223 -0.000000510 -0.000000327 21 6 -0.000000099 -0.000000686 -0.000000360 22 6 -0.000000263 -0.000001062 -0.000000529 23 6 -0.000000423 -0.000001299 -0.000000796 24 6 -0.000000491 -0.000001133 -0.000000881 25 6 -0.000000431 -0.000000749 -0.000000569 26 6 0.000000076 0.000000521 0.000000246 27 6 -0.000000176 0.000000372 0.000000064 28 6 -0.000000183 0.000000573 0.000000115 29 6 -0.000000029 0.000000963 0.000000352 30 6 0.000000146 0.000001139 0.000000545 31 6 0.000000169 0.000000952 0.000000465 32 1 0.000001028 -0.000001180 0.000000134 33 1 0.000000935 0.000000223 0.000000701 34 1 -0.000000163 -0.000000132 -0.000000162 35 1 -0.000000015 0.000000926 0.000000379 36 1 -0.000000041 0.000000240 0.000000070 37 1 0.000000058 -0.000000519 -0.000000155 38 1 -0.000000054 -0.000001251 -0.000000498 39 1 -0.000000618 -0.000001355 -0.000000936 40 1 -0.000000522 -0.000000608 -0.000000575 41 1 -0.000000288 0.000000082 -0.000000143 42 1 -0.000000059 0.000001103 0.000000403 43 1 0.000000273 0.000001428 0.000000730 44 1 0.000000701 0.000000466 0.000000613 45 1 0.000000557 0.000000075 0.000000354 46 1 -0.000000768 0.000000554 -0.000000270 47 1 -0.000000761 0.000001034 -0.000000077 48 1 -0.000000640 0.000001009 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000092 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.32D-11 DEPred=-4.60D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.60860038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818133D-03 Quartic linear search produced a step of -0.37633. Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 -0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 -0.00000 0.00000 0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 0.00000 0.00000 1.89730 A17 1.85718 0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 0.00000 -0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10939 0.00000 -0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 -0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 -0.00000 0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 -0.00000 0.00000 0.00000 2.06802 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 0.00000 -0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.482327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926417 6.673669 2 9 0 -1.989190 10.819259 2.821692 3 9 0 2.367806 9.375963 -0.054689 4 8 0 1.084455 8.418377 4.470079 5 7 0 1.125834 11.197548 5.089229 6 7 0 2.143353 10.918522 5.935428 7 7 0 2.702035 12.623193 4.566721 8 7 0 -0.492368 7.381519 6.489988 9 7 0 3.769353 4.254710 11.990058 10 6 0 3.060317 11.796689 5.583445 11 6 0 1.480113 12.213158 4.284130 12 6 0 -0.101814 10.427954 5.115950 13 6 0 -0.055077 9.191355 4.179758 14 6 0 -1.351212 8.339297 4.373914 15 6 0 -1.369020 7.117978 3.443992 16 6 0 -1.478382 7.879588 5.803375 17 6 0 -2.193869 7.228638 8.034170 18 6 0 -0.874553 7.012709 7.765492 19 6 0 2.985413 4.722500 11.278583 20 6 0 0.121005 6.429784 8.682257 21 6 0 -0.114482 6.371308 10.060172 22 6 0 0.818210 5.810001 10.914140 23 6 0 2.013893 5.301830 10.397224 24 6 0 2.264420 5.361860 9.023745 25 6 0 1.322474 5.922344 8.177962 26 6 0 0.069881 9.649344 2.730045 27 6 0 1.179049 9.294861 1.966307 28 6 0 1.283536 9.734264 0.658465 29 6 0 0.320774 10.524763 0.057936 30 6 0 -0.791025 10.885648 0.808396 31 6 0 -0.892837 10.445733 2.114721 32 1 0 4.018905 11.848075 6.080598 33 1 0 0.824981 12.618479 3.526683 34 1 0 0.912618 7.973321 5.323013 35 1 0 -2.207696 8.974839 4.140722 36 1 0 -2.744136 7.002836 8.934777 37 1 0 -1.027577 6.782059 10.475289 38 1 0 0.628865 5.770777 11.980387 39 1 0 3.191694 4.967681 8.624580 40 1 0 1.511236 5.963518 7.112514 41 1 0 1.954036 8.677391 2.399038 42 1 0 0.441156 10.847261 -0.969013 43 1 0 -1.579471 11.502619 0.394526 44 1 0 -0.929757 11.081041 4.841461 45 1 0 -0.239958 10.104689 6.146943 46 1 0 -0.486923 6.499188 3.616893 47 1 0 -2.260030 6.514183 3.627457 48 1 0 -1.377309 7.427939 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917742 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482053 3.871460 5.596478 2.847604 0.000000 6 N 5.977192 5.175241 6.189618 3.085326 1.352499 7 N 7.665684 5.320423 5.658060 4.506260 2.188582 8 N 2.551362 5.245468 7.415605 2.764323 4.375246 9 N 9.342020 12.661479 13.163111 9.005270 10.139656 10 C 7.254647 5.837822 6.174791 4.068981 2.084573 11 C 6.630353 4.014691 5.259565 3.819880 1.343563 12 C 4.117902 2.996487 5.825909 2.421319 1.449174 13 C 4.045200 2.869706 4.882108 1.407237 2.499299 14 C 2.847115 2.994432 5.875227 2.438847 3.849289 15 C 3.697767 3.804123 5.594920 2.960310 5.057073 16 C 1.734566 4.218178 7.165837 2.938725 4.277943 17 C 1.718386 6.332802 9.531501 4.986545 5.953599 18 C 2.540037 6.338249 8.789374 4.083303 5.355073 19 C 8.187407 11.551457 12.266997 7.976771 9.148354 20 C 3.984808 7.620147 9.490117 4.756594 6.054015 21 C 4.699680 8.700253 10.839747 6.072651 7.038554 22 C 6.072287 9.922796 11.637549 6.957042 7.940395 23 C 6.758193 10.190947 11.223471 6.760752 7.982666 24 C 6.291555 9.292032 9.926816 5.609856 7.129659 25 C 4.977351 7.977251 8.988701 4.476073 6.116103 26 C 5.273591 2.369995 3.620765 2.360585 3.012926 27 C 6.427571 3.618454 2.346091 2.654439 3.657280 28 C 7.590284 4.070320 1.346332 4.037275 4.668805 29 C 7.835930 3.614001 2.350057 4.948442 5.139521 30 C 6.923996 2.343793 3.605867 4.797164 4.700762 31 C 5.610635 1.356952 4.059869 3.683418 3.672596 32 H 8.042948 6.912028 6.817566 4.792452 3.126637 33 H 6.810454 3.413761 5.071533 4.312561 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239716 35 H 2.847546 2.278041 6.220738 3.355054 4.117344 36 H 2.453638 7.246022 10.610098 6.049413 6.881898 37 H 4.423387 8.706391 11.363864 6.572730 7.289950 38 H 6.768909 10.780681 12.683231 7.976345 8.785493 39 H 7.115220 9.734271 9.769414 5.797209 7.455047 40 H 4.919306 7.364941 7.984190 3.631933 5.624703 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106864 43 H 7.360230 2.554600 4.506157 5.763608 5.426967 44 H 4.183813 2.295735 6.144387 3.359279 2.073744 45 H 3.538313 3.824620 6.766957 2.722056 2.044134 46 H 4.193657 4.642431 5.468622 2.623059 5.181056 47 H 3.433573 4.388200 6.569996 3.939740 5.961104 48 H 4.592874 3.472057 4.882122 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445779 6.432598 0.000000 9 N 9.149252 11.237287 7.628235 0.000000 10 C 1.317533 1.358382 5.739087 9.921133 0.000000 11 C 2.200627 1.319500 5.665795 11.311890 2.087753 12 C 2.439872 3.603095 3.364711 10.017396 3.477220 13 C 3.301299 4.419153 2.967136 9.999875 4.296950 14 C 4.615486 5.900657 2.476433 10.045381 5.733944 15 C 5.743531 6.938401 3.180576 10.374797 6.788713 16 C 4.729642 6.442592 1.300667 8.885578 5.999320 17 C 6.068892 8.068104 2.302819 7.749407 7.381031 18 C 5.264244 7.382523 1.381664 6.857068 6.567420 19 C 8.224905 10.370649 6.488142 1.157405 9.082091 20 C 5.637706 7.871319 2.467401 5.383580 6.858999 21 C 6.541291 8.786173 3.729549 4.825828 7.717202 22 C 7.255381 9.500427 4.874464 3.505107 8.323689 23 C 7.174372 9.384598 5.086545 2.591374 8.151729 24 C 6.358368 8.531326 4.254271 3.505655 7.340037 25 C 5.537562 7.735996 2.876126 4.827037 6.652786 26 C 4.023007 4.375545 4.426774 11.337372 4.657863 27 C 4.395462 4.489926 5.188276 11.514703 4.783514 28 C 5.476139 5.062856 6.534210 12.830035 5.627253 29 C 6.166178 5.513888 7.205031 13.913367 6.297153 30 C 5.907463 5.417153 6.681962 13.776645 6.201929 31 C 4.903038 4.865876 5.356561 12.553368 5.429968 32 H 2.098294 2.150995 6.361549 9.625133 1.081061 33 H 3.229553 2.145934 6.159735 12.257678 3.146797 34 H 3.250226 5.039375 1.919908 8.150981 4.393015 35 H 5.092200 6.131673 3.316636 10.936947 6.147865 36 H 6.943791 8.962651 3.345273 7.701459 8.240397 37 H 6.911980 9.107142 4.065517 5.629614 8.110952 38 H 8.082975 10.306119 5.830621 3.487293 9.118358 39 H 6.613854 8.678298 4.894426 3.488332 7.476705 40 H 5.131974 7.228439 2.532330 5.639996 6.226041 41 H 4.191010 4.563738 4.939641 10.716489 4.592856 42 H 7.111530 6.237777 8.277653 14.915634 7.120121 43 H 6.700909 6.082284 7.437736 14.683271 6.966992 44 H 3.266065 3.955202 4.073747 10.944536 4.121089 45 H 2.527297 4.182736 2.756274 9.189060 3.751294 46 H 5.641317 6.969581 3.005530 9.657300 6.671863 47 H 6.641891 7.926179 3.474333 10.554230 7.748345 48 H 6.090519 6.952421 4.187090 11.338870 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897817 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239225 4.809191 4.825264 3.916772 4.665013 18 C 6.686479 4.391025 4.274989 3.672852 4.350970 19 C 10.358488 8.947693 8.922363 8.919752 9.277942 20 C 7.391760 5.362234 5.284863 4.937153 5.489372 21 C 8.368549 6.395457 6.521922 6.142964 6.775339 22 C 9.240972 7.469333 7.586045 7.340182 7.892901 23 C 9.242365 7.658017 7.620100 7.538594 7.942917 24 C 8.367758 6.821673 6.596158 6.599912 6.886180 25 C 7.400076 5.630723 5.345065 5.240328 5.575317 26 C 3.313167 2.515603 1.525463 2.537328 2.997995 27 C 3.738904 3.583959 2.536365 3.621035 3.662653 28 C 4.396476 4.719065 3.806066 4.763653 4.651899 29 C 4.696324 5.076560 4.348409 5.118541 5.091852 30 C 4.359023 4.386288 3.844260 4.417084 4.634197 31 C 3.668926 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221942 6.637955 7.639060 33 H 1.080374 2.860615 3.598081 4.874937 5.922499 34 H 4.401994 2.664052 1.930563 2.481865 3.077045 35 H 4.909909 2.738130 2.163833 1.091723 2.153310 36 H 8.162123 5.770333 5.884799 4.952558 5.661530 37 H 8.609054 6.547680 6.810593 6.305276 7.047593 38 H 10.072799 8.327286 8.545054 8.269004 8.869980 39 H 8.617770 7.278204 6.938111 7.076295 7.229272 40 H 6.859936 5.149697 4.633932 4.619292 4.804863 41 H 4.034826 3.830483 2.733434 3.865114 3.816596 42 H 5.526356 6.123513 5.431217 6.168414 6.054660 43 H 4.999493 5.062630 4.689744 5.088638 5.344961 44 H 2.720253 1.089659 2.184909 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737723 4.183439 46 H 6.079793 4.222639 2.784074 2.169349 1.091280 47 H 6.848226 4.710745 3.511995 2.171219 1.091845 48 H 5.884014 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771728 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288422 6.767349 27 C 4.877297 7.243260 6.561711 10.530333 7.377812 28 C 6.126836 8.530623 7.910376 11.865962 8.755130 29 C 6.576016 8.989336 8.553932 12.910053 9.549224 30 C 5.870151 8.219094 7.962903 12.722842 9.093086 31 C 4.531460 6.861651 6.611898 11.479224 7.764551 32 H 6.785713 7.984622 7.082765 8.880370 7.163807 33 H 5.739851 7.647305 7.230531 11.274125 8.085510 34 H 2.440576 4.189890 3.175289 7.094584 3.780698 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784572 4.022161 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290541 9.775030 6.920302 42 H 7.639172 10.054605 9.629458 13.928013 10.619021 43 H 6.510930 8.775451 8.659523 13.611424 9.864672 44 H 3.387561 5.160656 5.010422 9.858810 6.122908 45 H 2.569593 3.956142 3.547218 8.105844 4.479178 46 H 2.769332 4.791460 4.198194 8.597396 5.102186 47 H 2.685131 4.464744 4.392199 9.447990 5.588153 48 H 3.436934 5.698752 5.407206 10.257778 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025835 7.925224 6.718581 27 C 8.702358 9.609275 9.365983 8.151930 7.069590 28 C 10.082461 10.990688 10.724893 9.489887 8.430604 29 C 10.839066 11.846248 11.706689 10.527063 9.387251 30 C 10.316605 11.422692 11.445183 10.360499 9.133005 31 C 8.963089 10.091950 10.173921 9.140495 7.882357 32 H 7.932016 8.370538 8.093619 7.335619 6.839881 33 H 9.088246 10.046389 10.106988 9.216734 8.168239 34 H 5.105101 5.995796 5.839288 4.726786 3.539099 35 H 6.797044 8.065451 8.393845 7.543033 6.170830 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263762 9.056433 8.681531 7.414568 6.433127 42 H 11.915780 12.912222 12.744279 11.544224 10.425866 43 H 11.040890 12.199059 12.305121 11.267112 10.007129 44 H 7.076807 8.229014 8.539957 7.771955 6.543466 45 H 5.409921 6.503094 6.797955 6.086240 4.904921 46 H 6.455301 7.445009 7.325342 6.172313 4.940649 47 H 6.782596 7.941485 8.097281 7.135714 5.821658 48 H 7.837345 8.942427 8.944957 7.838031 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626314 5.613473 6.430394 7.190256 7.201237 33 H 3.165529 3.688710 4.093366 4.082901 3.606005 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308995 8.318914 9.601051 10.029753 9.215690 37 H 8.331540 9.142547 10.508416 11.151105 10.504487 38 H 10.046123 10.630319 12.013482 12.839009 12.368969 39 H 8.149186 8.191937 9.477361 10.607107 10.581924 40 H 5.904985 6.139352 7.478310 8.484646 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987983 4.920358 4.975478 4.040178 45 H 3.461001 4.488554 5.708032 6.129183 5.423436 46 H 3.319640 3.649066 4.727847 5.433581 5.217390 47 H 4.007876 4.724283 5.633888 5.957078 5.405071 48 H 2.671969 3.194761 3.927381 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466835 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023612 4.981162 0.000000 35 H 2.827907 7.126651 4.780197 3.483850 0.000000 36 H 7.860917 8.795533 8.574469 5.230538 5.211481 37 H 9.129062 8.393141 9.261690 5.632887 6.806447 38 H 11.022802 9.123236 10.880928 7.018002 8.931543 39 H 9.437728 7.382137 9.493397 5.012824 8.081814 40 H 7.130761 6.479294 7.590628 2.756803 5.632944 41 H 3.363415 5.279280 4.251885 3.182750 4.521278 42 H 3.383811 7.968621 4.847249 6.933354 6.052418 43 H 2.132497 7.987024 4.103284 6.554115 4.562709 44 H 2.800016 5.158784 2.677958 3.644744 2.561298 45 H 4.098948 4.602359 3.784044 2.559301 3.028775 46 H 4.242228 7.415046 6.258989 2.653794 3.060115 47 H 4.428845 8.596123 6.840313 3.881970 2.514162 48 H 3.069510 7.887973 5.750329 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950952 2.470217 0.000000 41 H 8.221487 8.815222 10.099838 7.351946 5.456925 42 H 11.091021 12.233360 13.910172 11.583261 9.503004 43 H 9.723187 11.144956 13.113464 11.541369 9.239343 44 H 6.056316 7.087372 9.032855 8.286828 6.107795 45 H 4.864609 5.513148 7.318929 6.656108 4.598728 46 H 5.799014 6.885487 8.468979 6.399583 4.061890 47 H 5.351709 6.963010 8.869601 7.555408 5.164427 48 H 6.691914 8.110869 9.929650 8.105684 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974585 4.513877 0.000000 45 H 4.571387 7.186943 6.069497 1.770132 0.000000 46 H 3.490848 6.387300 6.050754 4.763301 4.411550 47 H 4.893550 6.870190 5.983268 4.909137 4.829103 48 H 3.557948 5.131631 4.544972 4.417828 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519908119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000006 0.000000715 0.000000271 2 9 0.000000343 0.000001120 0.000000675 3 9 -0.000000385 0.000000407 -0.000000056 4 8 -0.000000212 -0.000000048 -0.000000145 5 7 0.000000869 -0.000000258 0.000000291 6 7 0.000000708 -0.000000706 0.000000131 7 7 0.000000973 -0.000000403 0.000000471 8 7 -0.000000145 0.000000005 -0.000000086 9 7 -0.000000410 -0.000002156 -0.000001070 10 6 0.000000874 -0.000000791 0.000000282 11 6 0.000000877 0.000000032 0.000000618 12 6 0.000000505 0.000000229 0.000000409 13 6 0.000000112 0.000000243 0.000000162 14 6 -0.000000214 0.000000628 0.000000105 15 6 -0.000000577 0.000000833 -0.000000068 16 6 -0.000000219 0.000000481 0.000000053 17 6 -0.000000075 0.000000277 0.000000064 18 6 -0.000000192 -0.000000065 -0.000000142 19 6 -0.000000583 -0.000001662 -0.000001107 20 6 -0.000000220 -0.000000511 -0.000000361 21 6 -0.000000097 -0.000000699 -0.000000308 22 6 -0.000000078 -0.000001127 -0.000000531 23 6 -0.000000315 -0.000001368 -0.000000734 24 6 -0.000000470 -0.000001204 -0.000000661 25 6 -0.000000440 -0.000000731 -0.000000561 26 6 0.000000045 0.000000584 0.000000267 27 6 -0.000000178 0.000000402 0.000000036 28 6 -0.000000151 0.000000570 0.000000068 29 6 -0.000000054 0.000000954 0.000000389 30 6 0.000000145 0.000001145 0.000000526 31 6 0.000000181 0.000000915 0.000000459 32 1 0.000000987 -0.000001128 0.000000198 33 1 0.000000912 0.000000194 0.000000713 34 1 -0.000000173 -0.000000141 -0.000000156 35 1 -0.000000011 0.000000936 0.000000356 36 1 -0.000000048 0.000000253 0.000000064 37 1 0.000000066 -0.000000501 -0.000000165 38 1 -0.000000052 -0.000001227 -0.000000539 39 1 -0.000000670 -0.000001349 -0.000000940 40 1 -0.000000545 -0.000000619 -0.000000591 41 1 -0.000000282 0.000000071 -0.000000149 42 1 -0.000000056 0.000001103 0.000000394 43 1 0.000000287 0.000001426 0.000000735 44 1 0.000000634 0.000000424 0.000000595 45 1 0.000000521 0.000000096 0.000000369 46 1 -0.000000777 0.000000556 -0.000000267 47 1 -0.000000770 0.000001054 -0.000000067 48 1 -0.000000646 0.000001036 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000619 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 0.000000057 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= 1.77D-11 DEPred=-1.48D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.28270130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.226416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926434 6.673674 2 9 0 -1.989172 10.819265 2.821703 3 9 0 2.367808 9.375949 -0.054692 4 8 0 1.084463 8.418359 4.470076 5 7 0 1.125838 11.197555 5.089213 6 7 0 2.143397 10.918519 5.935360 7 7 0 2.701981 12.623266 4.566707 8 7 0 -0.492367 7.381511 6.489990 9 7 0 3.769334 4.254684 11.990066 10 6 0 3.060324 11.796726 5.583379 11 6 0 1.480058 12.213211 4.284146 12 6 0 -0.101796 10.427941 5.115957 13 6 0 -0.055065 9.191345 4.179760 14 6 0 -1.351204 8.339293 4.373915 15 6 0 -1.369016 7.117974 3.443994 16 6 0 -1.478377 7.879587 5.803377 17 6 0 -2.193866 7.228653 8.034175 18 6 0 -0.874553 7.012709 7.765496 19 6 0 2.985397 4.722478 11.278590 20 6 0 0.121000 6.429779 8.682263 21 6 0 -0.114490 6.371298 10.060176 22 6 0 0.818198 5.809986 10.914145 23 6 0 2.013881 5.301814 10.397231 24 6 0 2.264411 5.361848 9.023753 25 6 0 1.322470 5.922337 8.177969 26 6 0 0.069893 9.649338 2.730048 27 6 0 1.179056 9.294851 1.966307 28 6 0 1.283543 9.734255 0.658465 29 6 0 0.320782 10.524759 0.057940 30 6 0 -0.791013 10.885649 0.808403 31 6 0 -0.892823 10.445733 2.114728 32 1 0 4.018930 11.848115 6.080497 33 1 0 0.824884 12.618549 3.526745 34 1 0 0.912625 7.973302 5.323009 35 1 0 -2.207685 8.974838 4.140721 36 1 0 -2.744135 7.002860 8.934784 37 1 0 -1.027586 6.782049 10.475293 38 1 0 0.628850 5.770759 11.980392 39 1 0 3.191686 4.967668 8.624589 40 1 0 1.511235 5.963514 7.112522 41 1 0 1.954042 8.677375 2.399035 42 1 0 0.441163 10.847258 -0.969009 43 1 0 -1.579456 11.502625 0.394536 44 1 0 -0.929752 11.081018 4.841484 45 1 0 -0.239918 10.104672 6.146951 46 1 0 -0.486924 6.499178 3.616898 47 1 0 -2.260031 6.514184 3.627456 48 1 0 -1.377300 7.427936 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917732 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647804 4.234231 4.799737 0.000000 5 N 5.482051 3.871433 5.596472 2.847626 0.000000 6 N 5.977223 5.175214 6.189556 3.085320 1.352499 7 N 7.665678 5.320373 5.658097 4.506322 2.188582 8 N 2.551362 5.245466 7.415609 2.764327 4.375266 9 N 9.342020 12.661477 13.163124 9.005275 10.139689 10 C 7.254668 5.837782 6.174754 4.069009 2.084572 11 C 6.630331 4.014646 5.259627 3.819943 1.343564 12 C 4.117891 2.996485 5.825912 2.421321 1.449174 13 C 4.045197 2.869706 4.882108 1.407236 2.499303 14 C 2.847115 2.994433 5.875226 2.438846 3.849292 15 C 3.697773 3.804129 5.594919 2.960305 5.057077 16 C 1.734565 4.218175 7.165837 2.938727 4.277952 17 C 1.718386 6.332793 9.531502 4.986547 5.953606 18 C 2.540037 6.338244 8.789378 4.083307 5.355090 19 C 8.187407 11.551454 12.267008 7.976776 9.148386 20 C 3.984808 7.620143 9.490124 4.756599 6.054039 21 C 4.699679 8.700250 10.839756 6.072658 7.038583 22 C 6.072286 9.922793 11.637559 6.957050 7.940426 23 C 6.758193 10.190944 11.223482 6.760758 7.982696 24 C 6.291556 9.292029 9.926825 5.609859 7.129686 25 C 4.977352 7.977247 8.988709 4.476075 6.116127 26 C 5.273587 2.369995 3.620765 2.360584 3.012915 27 C 6.427569 3.618454 2.346091 2.654439 3.657275 28 C 7.590281 4.070320 1.346332 4.037275 4.668795 29 C 7.835925 3.614001 2.350057 4.948441 5.139502 30 C 6.923989 2.343793 3.605867 4.797163 4.700738 31 C 5.610628 1.356952 4.059869 3.683418 3.672573 32 H 8.042983 6.911987 6.817503 4.792471 3.126636 33 H 6.810406 3.413711 5.071663 4.312639 2.133332 34 H 4.118746 4.772469 5.744967 0.977292 3.239742 35 H 2.847544 2.278040 6.220734 3.355053 4.117340 36 H 2.453638 7.246011 10.610099 6.049415 6.881902 37 H 4.423386 8.706389 11.363873 6.572739 7.289978 38 H 6.768909 10.780679 12.683242 7.976354 8.785525 39 H 7.115220 9.734267 9.769423 5.797210 7.455072 40 H 4.919307 7.364936 7.984196 3.631930 5.624721 41 H 6.569800 4.507247 2.584566 2.261077 3.778133 42 H 8.867527 4.502978 2.590885 5.991413 6.106844 43 H 7.360221 2.554600 4.506157 5.763608 5.426939 44 H 4.183774 2.295736 6.144405 3.359280 2.073741 45 H 3.538316 3.824632 6.766953 2.722048 2.044136 46 H 4.193662 4.642438 5.468627 2.623056 5.181067 47 H 3.433583 4.388203 6.569993 3.939737 5.961108 48 H 4.592880 3.472066 4.882115 3.366862 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445817 6.432641 0.000000 9 N 9.149307 11.237378 7.628235 0.000000 10 C 1.317533 1.358382 5.739136 9.921226 0.000000 11 C 2.200627 1.319500 5.665822 11.311947 2.087752 12 C 2.439873 3.603095 3.364707 10.017391 3.477220 13 C 3.301287 4.419175 2.967136 9.999876 4.296953 14 C 4.615491 5.900670 2.476433 10.045381 5.733954 15 C 5.743527 6.938425 3.180576 10.374797 6.788722 16 C 4.729669 6.442611 1.300667 8.885578 5.999348 17 C 6.068936 8.068117 2.302819 7.749407 7.381071 18 C 5.264292 7.382560 1.381664 6.857068 6.567474 19 C 8.224961 10.370735 6.488141 1.157405 9.082181 20 C 5.637761 7.871375 2.467401 5.383580 6.859069 21 C 6.541359 8.786229 3.729551 4.825828 7.717281 22 C 7.255450 9.500494 4.874465 3.505107 8.323776 23 C 7.174429 9.384677 5.086545 2.591374 8.151815 24 C 6.358412 8.531408 4.254270 3.505655 7.340116 25 C 5.537603 7.736066 2.876124 4.827037 6.652855 26 C 4.022967 4.375551 4.426776 11.337376 4.657838 27 C 4.395411 4.489958 5.188279 11.514711 4.783488 28 C 5.476080 5.062875 6.534213 12.830044 5.627212 29 C 6.166121 5.513875 7.205033 13.913374 6.297100 30 C 5.907414 5.417118 6.681962 13.776649 6.201875 31 C 4.902998 4.865847 5.356561 12.553370 5.429926 32 H 2.098294 2.150995 6.361606 9.625252 1.081061 33 H 3.229553 2.145934 6.159752 12.257725 3.146797 34 H 3.250242 5.039440 1.919912 8.150985 4.393060 35 H 5.092204 6.131664 3.316636 10.936948 6.147864 36 H 6.943839 8.962658 3.345274 7.701461 8.240438 37 H 6.912055 9.107188 4.065520 5.629613 8.111030 38 H 8.083049 10.306185 5.830622 3.487293 9.118449 39 H 6.613886 8.678387 4.894424 3.488332 7.476780 40 H 5.131998 7.228509 2.532326 5.639996 6.226099 41 H 4.190964 4.563800 4.939646 10.716500 4.592848 42 H 7.111469 6.237760 8.277654 14.915642 7.120062 43 H 6.700861 6.082231 7.437735 14.683273 6.966932 44 H 3.266071 3.955188 4.073725 10.944518 4.121087 45 H 2.527313 4.182733 2.756268 9.189040 3.751301 46 H 5.641314 6.969627 3.005528 9.657299 6.671883 47 H 6.641894 7.926199 3.474334 10.554233 7.748358 48 H 6.090499 6.952436 4.187089 11.338868 6.994790 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391043 1.551714 0.000000 14 C 4.799099 2.544425 1.563223 0.000000 15 C 5.897841 3.918826 2.562555 1.535152 0.000000 16 C 5.462664 2.976849 2.526392 1.506938 2.481674 17 C 7.239217 4.809179 4.825262 3.916772 4.665018 18 C 6.686495 4.391016 4.274988 3.672852 4.350972 19 C 10.358541 8.947688 8.922363 8.919753 9.277942 20 C 7.391790 5.362227 5.284863 4.937153 5.489373 21 C 8.368576 6.395453 6.521924 6.142966 6.775340 22 C 9.241009 7.469330 7.586048 7.340184 7.892901 23 C 9.242413 7.658011 7.620101 7.538594 7.942917 24 C 8.367811 6.821665 6.596157 6.599912 6.886181 25 C 7.400122 5.630713 5.345063 5.240328 5.575318 26 C 3.313190 2.515603 1.525463 2.537329 2.997997 27 C 3.738958 3.583961 2.536365 3.621035 3.662654 28 C 4.396522 4.719067 3.806066 4.763652 4.651899 29 C 4.696340 5.076562 4.348408 5.118540 5.091853 30 C 4.359011 4.386290 3.844260 4.417083 4.634200 31 C 3.668913 3.103774 2.557281 3.122680 3.614926 32 H 3.131461 4.464036 5.221940 6.637966 7.639067 33 H 1.080374 2.860611 3.598120 4.874946 5.922532 34 H 4.402050 2.664052 1.930562 2.481864 3.077039 35 H 4.909896 2.738131 2.163833 1.091722 2.153309 36 H 8.162108 5.770319 5.884796 4.952558 5.661535 37 H 8.609071 6.547679 6.810598 6.305279 7.047594 38 H 10.072832 8.327284 8.545057 8.269006 8.869980 39 H 8.617831 7.278194 6.938108 7.076293 7.229273 40 H 6.859985 5.149684 4.633927 4.619290 4.804864 41 H 4.034903 3.830485 2.733433 3.865114 3.816594 42 H 5.526370 6.123516 5.431217 6.168413 6.054660 43 H 4.999462 5.062631 4.689744 5.088637 5.344964 44 H 2.720234 1.089659 2.184908 2.813059 4.225122 45 H 3.297620 1.089279 2.176735 2.737732 4.183444 46 H 6.079836 4.222639 2.784076 2.169349 1.091280 47 H 6.848242 4.710744 3.511995 2.171218 1.091845 48 H 5.884034 4.244479 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761903 10.288425 6.767351 27 C 4.877298 7.243260 6.561714 10.530341 7.377817 28 C 6.126835 8.530622 7.910378 11.865971 8.755135 29 C 6.576014 8.989333 8.553932 12.910059 9.549226 30 C 5.870149 8.219088 7.962901 12.722844 9.093086 31 C 4.531458 6.861645 6.611896 11.479225 7.764550 32 H 6.785749 7.984681 7.082835 8.880487 7.163896 33 H 5.739846 7.647272 7.230529 11.274168 8.085524 34 H 2.440579 4.189894 3.175293 7.094588 3.780703 35 H 2.120352 4.267123 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401500 40 H 3.784570 4.022163 2.686851 4.590147 2.148079 41 H 4.899746 7.145541 6.290546 9.775040 6.920310 42 H 7.639170 10.054602 9.629458 13.928020 10.619024 43 H 6.510927 8.775444 8.659519 13.611425 9.864670 44 H 3.387534 5.160618 5.010393 9.858791 6.122882 45 H 2.569596 3.956136 3.547208 8.105824 4.479164 46 H 2.769332 4.791464 4.198195 8.597395 5.102187 47 H 2.685134 4.464753 4.392204 9.447994 5.588158 48 H 3.436935 5.698756 5.407208 10.257777 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070834 9.025838 7.925226 6.718581 27 C 8.702365 9.609283 9.365990 8.151936 7.069595 28 C 10.082467 10.990696 10.724900 9.489894 8.430609 29 C 10.839070 11.846252 11.706694 10.527067 9.387254 30 C 10.316606 11.422694 11.445186 10.360500 9.133005 31 C 8.963090 10.091951 10.173922 9.140494 7.882356 32 H 7.932120 8.370653 8.093730 7.335717 6.839966 33 H 9.088251 10.046406 10.107023 9.216781 8.168277 34 H 5.105109 5.995803 5.839293 4.726788 3.539100 35 H 6.797046 8.065453 8.393846 7.543033 6.170829 36 H 2.929234 4.246297 5.260326 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263771 9.056443 8.681540 7.414576 6.433133 42 H 11.915784 12.912227 12.744285 11.544230 10.425870 43 H 11.040889 12.199059 12.305122 11.267113 10.007128 44 H 7.076784 8.228993 8.539936 7.771934 6.543442 45 H 5.409912 6.503082 6.797937 6.086217 4.904898 46 H 6.455300 7.445008 7.325341 6.172313 4.940650 47 H 6.782600 7.941488 8.097285 7.135718 5.821664 48 H 7.837346 8.942427 8.944956 7.838031 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626280 5.613430 6.430333 7.190185 7.201171 33 H 3.165589 3.688818 4.093476 4.082975 3.606029 34 H 3.200428 3.617310 4.999651 5.880575 5.636117 35 H 2.762664 4.037389 4.989137 5.046237 4.094204 36 H 7.308991 8.318914 9.601050 10.029749 9.215683 37 H 8.331544 9.142554 10.508422 11.151108 10.504488 38 H 10.046127 10.630327 12.013490 12.839014 12.368971 39 H 8.149187 8.191942 9.477367 10.607112 10.581926 40 H 5.904984 6.139355 7.478313 8.484648 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739920 3.987996 4.920375 4.975496 4.040194 45 H 3.461002 4.488551 5.708031 6.129185 5.423442 46 H 3.319647 3.649072 4.727853 5.433587 5.217398 47 H 4.007877 4.724282 5.633886 5.957076 5.405070 48 H 2.671969 3.194757 3.927377 4.236567 3.850394 31 32 33 34 35 31 C 0.000000 32 H 6.466786 0.000000 33 H 3.108929 4.161388 0.000000 34 H 4.434594 5.023653 4.981224 0.000000 35 H 2.827904 7.126653 4.780175 3.483850 0.000000 36 H 7.860909 8.795595 8.574425 5.230542 5.211479 37 H 9.129063 8.393246 9.261679 5.632897 6.806450 38 H 11.022803 9.123357 10.880938 7.018010 8.931545 39 H 9.437727 7.382227 9.493459 5.012822 8.081812 40 H 7.130759 6.479362 7.590676 2.756798 5.632942 41 H 3.363415 5.279253 4.252009 3.182750 4.521275 42 H 3.383811 7.968543 4.847321 6.933354 6.052413 43 H 2.132497 7.986954 4.103275 6.554115 4.562705 44 H 2.800027 5.158784 2.677927 3.644739 2.561284 45 H 4.098955 4.602369 3.784028 2.559292 3.028793 46 H 4.242235 7.415063 6.259047 2.653788 3.060115 47 H 4.428846 8.596137 6.840330 3.881967 2.514160 48 H 3.069514 7.887961 5.750367 3.754775 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744371 4.292300 4.950951 2.470217 0.000000 41 H 8.221490 8.815232 10.099849 7.351953 5.456929 42 H 11.091016 12.233364 13.910178 11.583267 9.503007 43 H 9.723178 11.144956 13.113464 11.541370 9.239342 44 H 6.056275 7.087348 9.032835 8.286808 6.107772 45 H 4.864602 5.513147 7.318920 6.656081 4.598701 46 H 5.799019 6.885486 8.468977 6.399583 4.061891 47 H 5.351719 6.963013 8.869603 7.555413 5.164433 48 H 6.691919 8.110870 9.929650 8.105683 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478764 5.974604 4.513891 0.000000 45 H 4.571380 7.186946 6.069506 1.770132 0.000000 46 H 3.490852 6.387306 6.050761 4.763294 4.411549 47 H 4.893549 6.870187 5.983267 4.909122 4.829111 48 H 3.557940 5.131630 4.544977 4.417823 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724515 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4508754521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000011 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3453 3378. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000065 0.000000674 0.000000211 2 9 0.000000355 0.000001120 0.000000640 3 9 -0.000000361 0.000000415 -0.000000094 4 8 -0.000000046 -0.000000079 0.000000019 5 7 0.000000452 -0.000000175 0.000000300 6 7 0.000000715 -0.000000340 0.000000412 7 7 0.000001197 -0.000000762 0.000000457 8 7 -0.000000282 0.000000129 -0.000000216 9 7 -0.000000568 -0.000002043 -0.000001226 10 6 0.000001066 -0.000000681 0.000000275 11 6 0.000000802 -0.000000189 0.000000565 12 6 0.000000524 0.000000056 0.000000316 13 6 -0.000000112 0.000000545 0.000000207 14 6 -0.000000070 0.000000726 0.000000222 15 6 -0.000000726 0.000000832 -0.000000032 16 6 -0.000000065 0.000000390 0.000000160 17 6 -0.000000146 0.000000267 0.000000059 18 6 -0.000000135 -0.000000091 -0.000000156 19 6 -0.000000289 -0.000001860 -0.000000833 20 6 -0.000000230 -0.000000517 -0.000000306 21 6 -0.000000092 -0.000000680 -0.000000321 22 6 -0.000000171 -0.000001081 -0.000000606 23 6 -0.000000377 -0.000001320 -0.000000732 24 6 -0.000000591 -0.000001107 -0.000000837 25 6 -0.000000340 -0.000000831 -0.000000582 26 6 0.000000052 0.000000482 0.000000169 27 6 -0.000000123 0.000000334 0.000000057 28 6 -0.000000273 0.000000607 0.000000168 29 6 0.000000029 0.000000961 0.000000281 30 6 0.000000173 0.000001100 0.000000572 31 6 0.000000106 0.000000955 0.000000466 32 1 0.000001001 -0.000001133 0.000000166 33 1 0.000000976 0.000000238 0.000000582 34 1 -0.000000144 -0.000000084 -0.000000170 35 1 -0.000000038 0.000000983 0.000000356 36 1 -0.000000021 0.000000221 0.000000083 37 1 0.000000053 -0.000000488 -0.000000147 38 1 -0.000000056 -0.000001228 -0.000000488 39 1 -0.000000613 -0.000001372 -0.000000950 40 1 -0.000000520 -0.000000625 -0.000000585 41 1 -0.000000309 0.000000139 -0.000000141 42 1 -0.000000063 0.000001107 0.000000421 43 1 0.000000245 0.000001433 0.000000741 44 1 0.000000624 0.000000491 0.000000581 45 1 0.000000556 -0.000000062 0.000000314 46 1 -0.000000738 0.000000549 -0.000000272 47 1 -0.000000738 0.000001025 -0.000000075 48 1 -0.000000624 0.000000967 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000074 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= 2.68D-11 DEPred=-3.23D-11 R=-8.32D-01 Trust test=-8.32D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.09538140D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43444 0.56556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 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D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00428 0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12675 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 0.00000 -0.00000 -0.01160 D106 3.12681 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14112 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 -0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.687446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926431 6.673674 2 9 0 -1.989182 10.819259 2.821694 3 9 0 2.367811 9.375956 -0.054687 4 8 0 1.084460 8.418372 4.470080 5 7 0 1.125833 11.197555 5.089221 6 7 0 2.143369 10.918530 5.935399 7 7 0 2.702005 12.623233 4.566712 8 7 0 -0.492367 7.381515 6.489989 9 7 0 3.769342 4.254687 11.990057 10 6 0 3.060315 11.796716 5.583415 11 6 0 1.480083 12.213186 4.284134 12 6 0 -0.101807 10.427950 5.115953 13 6 0 -0.055071 9.191352 4.179760 14 6 0 -1.351207 8.339295 4.373915 15 6 0 -1.369016 7.117975 3.443995 16 6 0 -1.478379 7.879589 5.803377 17 6 0 -2.193866 7.228650 8.034175 18 6 0 -0.874553 7.012711 7.765495 19 6 0 2.985404 4.722481 11.278582 20 6 0 0.121003 6.429781 8.682260 21 6 0 -0.114482 6.371307 10.060175 22 6 0 0.818208 5.809996 10.914142 23 6 0 2.013887 5.301816 10.397225 24 6 0 2.264411 5.361844 9.023745 25 6 0 1.322468 5.922332 8.177963 26 6 0 0.069887 9.649341 2.730047 27 6 0 1.179055 9.294857 1.966309 28 6 0 1.283542 9.734258 0.658467 29 6 0 0.320780 10.524758 0.057938 30 6 0 -0.791018 10.885645 0.808397 31 6 0 -0.892830 10.445730 2.114723 32 1 0 4.018910 11.848107 6.080554 33 1 0 0.824933 12.618511 3.526706 34 1 0 0.912621 7.973314 5.323014 35 1 0 -2.207691 8.974838 4.140721 36 1 0 -2.744134 7.002854 8.934783 37 1 0 -1.027574 6.782065 10.475293 38 1 0 0.628865 5.770774 11.980390 39 1 0 3.191683 4.967658 8.624579 40 1 0 1.511229 5.963505 7.112514 41 1 0 1.954042 8.677386 2.399040 42 1 0 0.441162 10.847255 -0.969012 43 1 0 -1.579463 11.502616 0.394528 44 1 0 -0.929758 11.081031 4.841471 45 1 0 -0.239940 10.104684 6.146947 46 1 0 -0.486920 6.499184 3.616899 47 1 0 -2.260027 6.514182 3.627458 48 1 0 -1.377301 7.427936 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482049 3.871447 5.596474 2.847614 0.000000 6 N 5.977203 5.175229 6.189591 3.085326 1.352499 7 N 7.665678 5.320399 5.658076 4.506290 2.188582 8 N 2.551362 5.245468 7.415606 2.764324 4.375259 9 N 9.342020 12.661480 13.163113 9.005271 10.139680 10 C 7.254654 5.837803 6.174775 4.068996 2.084573 11 C 6.630339 4.014669 5.259592 3.819909 1.343564 12 C 4.117893 2.996486 5.825910 2.421319 1.449174 13 C 4.045197 2.869706 4.882108 1.407236 2.499301 14 C 2.847115 2.994432 5.875226 2.438847 3.849291 15 C 3.697773 3.804125 5.594920 2.960308 5.057075 16 C 1.734565 4.218177 7.165836 2.938726 4.277948 17 C 1.718386 6.332797 9.531501 4.986545 5.953601 18 C 2.540037 6.338247 8.789374 4.083304 5.355083 19 C 8.187407 11.551457 12.266998 7.976772 9.148376 20 C 3.984808 7.620146 9.490118 4.756595 6.054031 21 C 4.699680 8.700251 10.839747 6.072651 7.038568 22 C 6.072287 9.922795 11.637549 6.957043 7.940412 23 C 6.758193 10.190947 11.223473 6.760754 7.982687 24 C 6.291555 9.292033 9.926819 5.609859 7.129683 25 C 4.977351 7.977251 8.988704 4.476076 6.116124 26 C 5.273588 2.369995 3.620765 2.360584 3.012920 27 C 6.427570 3.618454 2.346091 2.654439 3.657277 28 C 7.590283 4.070320 1.346332 4.037275 4.668800 29 C 7.835928 3.614001 2.350057 4.948441 5.139511 30 C 6.923992 2.343793 3.605867 4.797163 4.700750 31 C 5.610631 1.356952 4.059869 3.683418 3.672585 32 H 8.042961 6.912009 6.817540 4.792464 3.126637 33 H 6.810429 3.413736 5.071589 4.312596 2.133332 34 H 4.118743 4.772469 5.744967 0.977292 3.239730 35 H 2.847545 2.278040 6.220736 3.355054 4.117342 36 H 2.453638 7.246017 10.610098 6.049413 6.881898 37 H 4.423387 8.706389 11.363864 6.572729 7.289959 38 H 6.768910 10.780680 12.683231 7.976345 8.785508 39 H 7.115219 9.734273 9.769418 5.797212 7.455073 40 H 4.919305 7.364942 7.984193 3.631937 5.624726 41 H 6.569799 4.507247 2.584567 2.261077 3.778129 42 H 8.867530 4.502978 2.590885 5.991413 6.106854 43 H 7.360225 2.554600 4.506157 5.763608 5.426954 44 H 4.183790 2.295736 6.144397 3.359279 2.073743 45 H 3.538311 3.824627 6.766954 2.722051 2.044135 46 H 4.193662 4.642434 5.468624 2.623058 5.181061 47 H 3.433582 4.388201 6.569994 3.939739 5.961106 48 H 4.592879 3.472061 4.882119 3.366866 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445801 6.432621 0.000000 9 N 9.149288 11.237340 7.628234 0.000000 10 C 1.317533 1.358382 5.739114 9.921188 0.000000 11 C 2.200627 1.319500 5.665810 11.311925 2.087752 12 C 2.439872 3.603095 3.364711 10.017399 3.477220 13 C 3.301295 4.419163 2.967136 9.999876 4.296953 14 C 4.615490 5.900663 2.476433 10.045380 5.733950 15 C 5.743531 6.938412 3.180574 10.374792 6.788719 16 C 4.729656 6.442601 1.300667 8.885578 5.999334 17 C 6.068911 8.068108 2.302819 7.749407 7.381048 18 C 5.264269 7.382543 1.381664 6.857067 6.567447 19 C 8.224941 10.370699 6.488141 1.157405 9.082144 20 C 5.637737 7.871350 2.467401 5.383580 6.859037 21 C 6.541322 8.786200 3.729549 4.825828 7.717239 22 C 7.255415 9.500461 4.874464 3.505107 8.323732 23 C 7.174408 9.384643 5.086545 2.591374 8.151779 24 C 6.358403 8.531378 4.254270 3.505655 7.340090 25 C 5.537595 7.736041 2.876125 4.827037 6.652832 26 C 4.022990 4.375547 4.426775 11.337374 4.657852 27 C 4.395440 4.489940 5.188277 11.514705 4.783503 28 C 5.476113 5.062864 6.534211 12.830037 5.627235 29 C 6.166152 5.513880 7.205031 13.913369 6.297129 30 C 5.907441 5.417135 6.681961 13.776647 6.201904 31 C 4.903020 4.865861 5.356561 12.553369 5.429949 32 H 2.098294 2.150995 6.361580 9.625203 1.081061 33 H 3.229553 2.145934 6.159745 12.257708 3.146797 34 H 3.250238 5.039408 1.919909 8.150982 4.393040 35 H 5.092203 6.131669 3.316636 10.936947 6.147865 36 H 6.943811 8.962652 3.345274 7.701460 8.240413 37 H 6.912009 9.107159 4.065518 5.629614 8.110983 38 H 8.083008 10.306150 5.830621 3.487293 9.118400 39 H 6.613889 8.678358 4.894425 3.488332 7.476762 40 H 5.132005 7.228488 2.532328 5.639996 6.226088 41 H 4.190991 4.563766 4.939642 10.716491 4.592854 42 H 7.111503 6.237767 8.277653 14.915636 7.120094 43 H 6.700887 6.082258 7.437735 14.683272 6.966964 44 H 3.266067 3.955196 4.073738 10.944532 4.121088 45 H 2.527303 4.182735 2.756274 9.189055 3.751296 46 H 5.641319 6.969603 3.005526 9.657293 6.671875 47 H 6.641895 7.926188 3.474331 10.554225 7.748353 48 H 6.090512 6.952428 4.187088 11.338863 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799094 2.544426 1.563223 0.000000 15 C 5.897828 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976852 2.526393 1.506938 2.481673 17 C 7.239220 4.809184 4.825262 3.916772 4.665016 18 C 6.686488 4.391022 4.274988 3.672851 4.350969 19 C 10.358521 8.947695 8.922364 8.919752 9.277937 20 C 7.391778 5.362233 5.284863 4.937153 5.489370 21 C 8.368562 6.395455 6.521921 6.142964 6.775338 22 C 9.240991 7.469332 7.586045 7.340182 7.892899 23 C 9.242394 7.658018 7.620101 7.538593 7.942913 24 C 8.367794 6.821676 6.596160 6.599911 6.886175 25 C 7.400107 5.630725 5.345066 5.240327 5.575312 26 C 3.313177 2.515603 1.525463 2.537328 2.997996 27 C 3.738928 3.583960 2.536365 3.621035 3.662653 28 C 4.396496 4.719066 3.806066 4.763653 4.651899 29 C 4.696330 5.076561 4.348408 5.118540 5.091852 30 C 4.359015 4.386289 3.844260 4.417084 4.634198 31 C 3.668919 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464035 5.221943 6.637962 7.639066 33 H 1.080374 2.860613 3.598098 4.874940 5.922512 34 H 4.402022 2.664053 1.930563 2.481864 3.077041 35 H 4.909903 2.738131 2.163833 1.091722 2.153309 36 H 8.162114 5.770324 5.884797 4.952559 5.661533 37 H 8.609058 6.547675 6.810592 6.305277 7.047593 38 H 10.072814 8.327284 8.545054 8.269004 8.869978 39 H 8.617813 7.278209 6.938113 7.076293 7.229266 40 H 6.859972 5.149701 4.633934 4.619291 4.804856 41 H 4.034861 3.830484 2.733433 3.865114 3.816595 42 H 5.526361 6.123514 5.431217 6.168413 6.054659 43 H 4.999477 5.062631 4.689744 5.088637 5.344962 44 H 2.720245 1.089659 2.184908 2.813067 4.225127 45 H 3.297625 1.089279 2.176735 2.737728 4.183442 46 H 6.079813 4.222639 2.784075 2.169349 1.091280 47 H 6.848233 4.710745 3.511995 2.171218 1.091845 48 H 5.884022 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761903 10.288423 6.767349 27 C 4.877297 7.243259 6.561711 10.530335 7.377813 28 C 6.126835 8.530622 7.910376 11.865964 8.755131 29 C 6.576015 8.989334 8.553931 12.910054 9.549224 30 C 5.870150 8.219091 7.962902 12.722843 9.093086 31 C 4.531459 6.861648 6.611897 11.479225 7.764551 32 H 6.785731 7.984648 7.082800 8.880438 7.163854 33 H 5.739848 7.647288 7.230531 11.274152 8.085520 34 H 2.440577 4.189890 3.175289 7.094585 3.780699 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581610 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673274 3.401500 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899745 7.145538 6.290542 9.775032 6.920304 42 H 7.639171 10.054603 9.629457 13.928014 10.619021 43 H 6.510929 8.775448 8.659521 13.611425 9.864671 44 H 3.387547 5.160636 5.010408 9.858805 6.122898 45 H 2.569595 3.956138 3.547214 8.105839 4.479174 46 H 2.769332 4.791463 4.198192 8.597389 5.102183 47 H 2.685132 4.464750 4.392200 9.447986 5.588152 48 H 3.436934 5.698754 5.407206 10.257772 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025836 7.925226 6.718582 27 C 8.702358 9.609276 9.365984 8.151932 7.069593 28 C 10.082461 10.990689 10.724894 9.489889 8.430606 29 C 10.839066 11.846248 11.706690 10.527065 9.387253 30 C 10.316604 11.422692 11.445184 10.360500 9.133006 31 C 8.963088 10.091950 10.173922 9.140496 7.882358 32 H 7.932064 8.370595 8.093682 7.335683 6.839936 33 H 9.088249 10.046399 10.107010 9.216765 8.168265 34 H 5.105101 5.995796 5.839290 4.726788 3.539101 35 H 6.797046 8.065452 8.393846 7.543033 6.170830 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263762 9.056434 8.681532 7.414571 6.433129 42 H 11.915779 12.912222 12.744280 11.544226 10.425868 43 H 11.040889 12.199058 12.305122 11.267114 10.007129 44 H 7.076795 8.229005 8.539951 7.771951 6.543460 45 H 5.409916 6.503089 6.797951 6.086237 4.904917 46 H 6.455298 7.445005 7.325336 6.172306 4.940643 47 H 6.782597 7.941484 8.097278 7.135709 5.821654 48 H 7.837344 8.942424 8.944952 7.838025 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626300 5.613455 6.430367 7.190224 7.201207 33 H 3.165554 3.688756 4.093414 4.082931 3.606013 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762665 4.037390 4.989140 5.046239 4.094206 36 H 7.308992 8.318914 9.601050 10.029751 9.215686 37 H 8.331539 9.142546 10.508415 11.151103 10.504485 38 H 10.046123 10.630319 12.013482 12.839008 12.368968 39 H 8.149188 8.191940 9.477364 10.607110 10.581927 40 H 5.904988 6.139355 7.478313 8.484648 8.322842 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987991 4.920368 4.975488 4.040187 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319643 3.649069 4.727849 5.433583 5.217393 47 H 4.007876 4.724283 5.633887 5.957076 5.405070 48 H 2.671969 3.194759 3.927379 4.236567 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466813 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023636 4.981191 0.000000 35 H 2.827905 7.126653 4.780185 3.483850 0.000000 36 H 7.860913 8.795560 8.574447 5.230538 5.211481 37 H 9.129060 8.393183 9.261682 5.632887 6.806448 38 H 11.022801 9.123291 10.880933 7.018002 8.931544 39 H 9.437730 7.382205 9.493438 5.012826 8.081813 40 H 7.130762 6.479348 7.590661 2.756806 5.632943 41 H 3.363415 5.279271 4.251940 3.182750 4.521277 42 H 3.383811 7.968586 4.847278 6.933354 6.052415 43 H 2.132497 7.986992 4.103277 6.554115 4.562707 44 H 2.800023 5.158783 2.677945 3.644742 2.561291 45 H 4.098952 4.602362 3.784038 2.559296 3.028785 46 H 4.242231 7.415057 6.259014 2.653790 3.060115 47 H 4.428845 8.596132 6.840319 3.881967 2.514161 48 H 3.069511 7.887970 5.750344 3.754778 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221487 8.815222 10.099839 7.351950 5.456929 42 H 11.091019 12.233359 13.910172 11.583264 9.503006 43 H 9.723183 11.144955 13.113463 11.541371 9.239344 44 H 6.056294 7.087357 9.032845 8.286827 6.107792 45 H 4.864604 5.513143 7.318924 6.656105 4.598726 46 H 5.799017 6.885485 8.468975 6.399574 4.061881 47 H 5.351716 6.963013 8.869600 7.555401 5.164420 48 H 6.691917 8.110869 9.929648 8.105677 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974595 4.513885 0.000000 45 H 4.571382 7.186945 6.069502 1.770132 0.000000 46 H 3.490850 6.387302 6.050757 4.763298 4.411550 47 H 4.893550 6.870188 5.983267 4.909130 4.829107 48 H 3.557944 5.131630 4.544973 4.417826 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514055837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3453 3378. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2609 2491. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000085 0.000000716 0.000000274 2 9 0.000000376 0.000001113 0.000000658 3 9 -0.000000355 0.000000394 -0.000000087 4 8 -0.000000076 -0.000000084 -0.000000099 5 7 0.000000658 0.000000094 0.000000263 6 7 0.000000999 -0.000000867 0.000000218 7 7 0.000000740 -0.000000395 0.000000559 8 7 -0.000000227 0.000000043 -0.000000104 9 7 -0.000000596 -0.000002031 -0.000001235 10 6 0.000000943 -0.000000835 0.000000251 11 6 0.000000970 -0.000000061 0.000000481 12 6 0.000000408 0.000000083 0.000000364 13 6 -0.000000004 0.000000339 0.000000210 14 6 -0.000000141 0.000000719 0.000000147 15 6 -0.000000658 0.000000829 -0.000000057 16 6 -0.000000079 0.000000412 0.000000092 17 6 -0.000000042 0.000000258 0.000000014 18 6 -0.000000173 -0.000000100 -0.000000059 19 6 -0.000000065 -0.000001992 -0.000000637 20 6 -0.000000239 -0.000000499 -0.000000348 21 6 -0.000000116 -0.000000684 -0.000000404 22 6 -0.000000374 -0.000001017 -0.000000484 23 6 -0.000000442 -0.000001281 -0.000000841 24 6 -0.000000478 -0.000001123 -0.000000997 25 6 -0.000000460 -0.000000723 -0.000000569 26 6 0.000000006 0.000000561 0.000000228 27 6 -0.000000105 0.000000343 0.000000009 28 6 -0.000000236 0.000000607 0.000000131 29 6 -0.000000024 0.000000956 0.000000341 30 6 0.000000181 0.000001128 0.000000539 31 6 0.000000104 0.000000987 0.000000456 32 1 0.000001020 -0.000001160 0.000000172 33 1 0.000000959 0.000000222 0.000000768 34 1 -0.000000180 -0.000000118 -0.000000167 35 1 -0.000000019 0.000000963 0.000000362 36 1 -0.000000034 0.000000254 0.000000064 37 1 0.000000080 -0.000000533 -0.000000150 38 1 -0.000000048 -0.000001258 -0.000000476 39 1 -0.000000596 -0.000001361 -0.000000932 40 1 -0.000000508 -0.000000618 -0.000000557 41 1 -0.000000304 0.000000088 -0.000000148 42 1 -0.000000060 0.000001104 0.000000410 43 1 0.000000275 0.000001432 0.000000748 44 1 0.000000631 0.000000475 0.000000572 45 1 0.000000507 0.000000017 0.000000373 46 1 -0.000000747 0.000000550 -0.000000261 47 1 -0.000000751 0.000001047 -0.000000072 48 1 -0.000000638 0.000001004 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000083 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -4.23D-11 DEPred=-3.69D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.47050721D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45886 0.54114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 -0.00000 0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 -0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -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 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.820443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926421 6.673670 2 9 0 -1.989176 10.819266 2.821701 3 9 0 2.367806 9.375954 -0.054692 4 8 0 1.084460 8.418363 4.470076 5 7 0 1.125839 11.197551 5.089217 6 7 0 2.143388 10.918516 5.935377 7 7 0 2.702000 12.623240 4.566707 8 7 0 -0.492367 7.381515 6.489991 9 7 0 3.769341 4.254700 11.990067 10 6 0 3.060327 11.796710 5.583393 11 6 0 1.480076 12.213194 4.284141 12 6 0 -0.101799 10.427944 5.115956 13 6 0 -0.055069 9.191348 4.179760 14 6 0 -1.351207 8.339295 4.373916 15 6 0 -1.369022 7.117977 3.443993 16 6 0 -1.478379 7.879587 5.803377 17 6 0 -2.193870 7.228641 8.034171 18 6 0 -0.874554 7.012707 7.765494 19 6 0 2.985403 4.722491 11.278591 20 6 0 0.121001 6.429780 8.682261 21 6 0 -0.114492 6.371296 10.060174 22 6 0 0.818198 5.809988 10.914144 23 6 0 2.013885 5.301822 10.397231 24 6 0 2.264417 5.361860 9.023753 25 6 0 1.322474 5.922345 8.177969 26 6 0 0.069889 9.649340 2.730047 27 6 0 1.179054 9.294854 1.966307 28 6 0 1.283540 9.734258 0.658465 29 6 0 0.320779 10.524762 0.057939 30 6 0 -0.791016 10.885651 0.808402 31 6 0 -0.892827 10.445734 2.114727 32 1 0 4.018930 11.848095 6.080518 33 1 0 0.824913 12.618529 3.526728 34 1 0 0.912623 7.973308 5.323011 35 1 0 -2.207689 8.974842 4.140724 36 1 0 -2.744139 7.002841 8.934778 37 1 0 -1.027590 6.782042 10.475290 38 1 0 0.628849 5.770758 11.980390 39 1 0 3.191694 4.967685 8.624590 40 1 0 1.511241 5.963525 7.112521 41 1 0 1.954039 8.677380 2.399035 42 1 0 0.441161 10.847261 -0.969009 43 1 0 -1.579460 11.502626 0.394536 44 1 0 -0.929752 11.081025 4.841480 45 1 0 -0.239926 10.104675 6.146949 46 1 0 -0.486927 6.499183 3.616894 47 1 0 -2.260034 6.514186 3.627457 48 1 0 -1.377308 7.427939 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917739 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647805 4.234231 4.799738 0.000000 5 N 5.482058 3.871440 5.596472 2.847619 0.000000 6 N 5.977222 5.175222 6.189571 3.085320 1.352499 7 N 7.665687 5.320386 5.658081 4.506303 2.188582 8 N 2.551362 5.245466 7.415608 2.764325 4.375259 9 N 9.342021 12.661476 13.163121 9.005273 10.139675 10 C 7.254670 5.837793 6.174758 4.068999 2.084573 11 C 6.630344 4.014658 5.259607 3.819925 1.343564 12 C 4.117900 2.996486 5.825911 2.421320 1.449174 13 C 4.045200 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994433 5.875227 2.438847 3.849291 15 C 3.697766 3.804126 5.594921 2.960308 5.057076 16 C 1.734566 4.218177 7.165837 2.938727 4.277951 17 C 1.718386 6.332798 9.531503 4.986548 5.953610 18 C 2.540037 6.338246 8.789377 4.083306 5.355087 19 C 8.187407 11.551454 12.267006 7.976774 9.148373 20 C 3.984808 7.620144 9.490122 4.756597 6.054032 21 C 4.699679 8.700251 10.839755 6.072657 7.038578 22 C 6.072286 9.922794 11.637558 6.957049 7.940419 23 C 6.758193 10.190943 11.223479 6.760756 7.982684 24 C 6.291556 9.292028 9.926822 5.609856 7.129672 25 C 4.977352 7.977246 8.988706 4.476072 6.116114 26 C 5.273590 2.369995 3.620765 2.360585 3.012917 27 C 6.427571 3.618454 2.346091 2.654439 3.657275 28 C 7.590283 4.070319 1.346332 4.037275 4.668797 29 C 7.835928 3.614001 2.350057 4.948442 5.139506 30 C 6.923993 2.343793 3.605867 4.797164 4.700744 31 C 5.610633 1.356952 4.059869 3.683418 3.672579 32 H 8.042981 6.911998 6.817513 4.792462 3.126637 33 H 6.810427 3.413724 5.071625 4.312617 2.133333 34 H 4.118747 4.772469 5.744968 0.977292 3.239732 35 H 2.847545 2.278040 6.220736 3.355054 4.117340 36 H 2.453638 7.246018 10.610100 6.049416 6.881908 37 H 4.423386 8.706391 11.363873 6.572739 7.289977 38 H 6.768908 10.780680 12.683241 7.976353 8.785519 39 H 7.115221 9.734266 9.769419 5.797206 7.455055 40 H 4.919307 7.364935 7.984192 3.631926 5.624706 41 H 6.569801 4.507247 2.584567 2.261077 3.778129 42 H 8.867530 4.502978 2.590885 5.991413 6.106849 43 H 7.360226 2.554600 4.506157 5.763608 5.426947 44 H 4.183791 2.295736 6.144400 3.359279 2.073742 45 H 3.538323 3.824629 6.766953 2.722049 2.044136 46 H 4.193656 4.642435 5.468625 2.623057 5.181063 47 H 3.433572 4.388202 6.569996 3.939738 5.961106 48 H 4.592874 3.472062 4.882120 3.366867 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445805 6.432627 0.000000 9 N 9.149286 11.237347 7.628235 0.000000 10 C 1.317533 1.358382 5.739120 9.921194 0.000000 11 C 2.200627 1.319500 5.665812 11.311926 2.087752 12 C 2.439873 3.603095 3.364706 10.017389 3.477220 13 C 3.301290 4.419167 2.967135 9.999875 4.296951 14 C 4.615489 5.900664 2.476433 10.045382 5.733950 15 C 5.743528 6.938416 3.180578 10.374801 6.788718 16 C 4.729663 6.442606 1.300667 8.885578 5.999341 17 C 6.068931 8.068119 2.302819 7.749407 7.381067 18 C 5.264281 7.382552 1.381664 6.857068 6.567461 19 C 8.224941 10.370706 6.488142 1.157405 9.082151 20 C 5.637745 7.871359 2.467401 5.383580 6.859049 21 C 6.541344 8.786218 3.729550 4.825828 7.717264 22 C 7.255433 9.500478 4.874465 3.505107 8.323754 23 C 7.174410 9.384651 5.086546 2.591374 8.151787 24 C 6.358391 8.531376 4.254270 3.505655 7.340084 25 C 5.537584 7.736039 2.876125 4.827038 6.652827 26 C 4.022977 4.375546 4.426775 11.337374 4.657842 27 C 4.395423 4.489944 5.188278 11.514709 4.783491 28 C 5.476094 5.062864 6.534213 12.830042 5.627219 29 C 6.166135 5.513874 7.205032 13.913372 6.297111 30 C 5.907426 5.417124 6.681961 13.776647 6.201888 31 C 4.903009 4.865852 5.356560 12.553368 5.429936 32 H 2.098294 2.150995 6.361588 9.625212 1.081061 33 H 3.229553 2.145934 6.159746 12.257708 3.146797 34 H 3.250234 5.039418 1.919911 8.150983 4.393043 35 H 5.092202 6.131665 3.316636 10.936947 6.147863 36 H 6.943834 8.962665 3.345274 7.701460 8.240436 37 H 6.912042 9.107184 4.065519 5.629614 8.111018 38 H 8.083033 10.306172 5.830622 3.487293 9.118430 39 H 6.613864 8.678348 4.894425 3.488332 7.476744 40 H 5.131979 7.228477 2.532328 5.639996 6.226069 41 H 4.190974 4.563777 4.939644 10.716497 4.592845 42 H 7.111484 6.237760 8.277654 14.915640 7.120074 43 H 6.700874 6.082243 7.437735 14.683271 6.966947 44 H 3.266070 3.955193 4.073729 10.944518 4.121088 45 H 2.527309 4.182735 2.756266 9.189040 3.751300 46 H 5.641314 6.969611 3.005532 9.657305 6.671875 47 H 6.641893 7.926192 3.474335 10.554235 7.748353 48 H 6.090506 6.952431 4.187092 11.338873 6.994791 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391035 1.551714 0.000000 14 C 4.799095 2.544425 1.563223 0.000000 15 C 5.897834 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976851 2.526393 1.506938 2.481673 17 C 7.239225 4.809187 4.825264 3.916772 4.665014 18 C 6.686492 4.391019 4.274989 3.672852 4.350971 19 C 10.358522 8.947686 8.922363 8.919753 9.277946 20 C 7.391781 5.362228 5.284863 4.937153 5.489374 21 C 8.368571 6.395456 6.521925 6.142966 6.775340 22 C 9.241000 7.469331 7.586048 7.340184 7.892903 23 C 9.242396 7.658010 7.620100 7.538595 7.942920 24 C 8.367789 6.821661 6.596155 6.599913 6.886185 25 C 7.400102 5.630710 5.345061 5.240328 5.575321 26 C 3.313183 2.515603 1.525463 2.537329 2.997996 27 C 3.738941 3.583960 2.536365 3.621035 3.662655 28 C 4.396507 4.719066 3.806066 4.763653 4.651900 29 C 4.696333 5.076562 4.348409 5.118540 5.091853 30 C 4.359012 4.386290 3.844260 4.417084 4.634199 31 C 3.668915 3.103775 2.557281 3.122680 3.614924 32 H 3.131461 4.464036 5.221939 6.637962 7.639064 33 H 1.080374 2.860613 3.598109 4.874943 5.922522 34 H 4.402032 2.664050 1.930562 2.481865 3.077044 35 H 4.909898 2.738130 2.163833 1.091723 2.153310 36 H 8.162120 5.770328 5.884799 4.952558 5.661530 37 H 8.609073 6.547683 6.810599 6.305279 7.047593 38 H 10.072826 8.327286 8.545058 8.269006 8.869981 39 H 8.617803 7.278189 6.938106 7.076294 7.229278 40 H 6.859961 5.149680 4.633924 4.619291 4.804869 41 H 4.034879 3.830484 2.733434 3.865115 3.816596 42 H 5.526364 6.123515 5.431217 6.168413 6.054660 43 H 4.999469 5.062631 4.689744 5.088637 5.344962 44 H 2.720240 1.089659 2.184908 2.813063 4.225124 45 H 3.297623 1.089279 2.176734 2.737729 4.183442 46 H 6.079823 4.222638 2.784075 2.169349 1.091280 47 H 6.848237 4.710744 3.511995 2.171219 1.091845 48 H 5.884029 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761904 10.288424 6.767350 27 C 4.877298 7.243261 6.561713 10.530339 7.377816 28 C 6.126836 8.530623 7.910378 11.865969 8.755134 29 C 6.576015 8.989335 8.553932 12.910057 9.549226 30 C 5.870150 8.219091 7.962902 12.722843 9.093086 31 C 4.531459 6.861649 6.611897 11.479224 7.764550 32 H 6.785740 7.984672 7.082818 8.880449 7.163871 33 H 5.739848 7.647287 7.230531 11.274153 8.085520 34 H 2.440579 4.189894 3.175293 7.094587 3.780702 35 H 2.120352 4.267123 4.331995 9.797951 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899746 7.145541 6.290546 9.775038 6.920308 42 H 7.639171 10.054604 9.629458 13.928018 10.619023 43 H 6.510929 8.775447 8.659521 13.611424 9.864670 44 H 3.387542 5.160633 5.010401 9.858792 6.122888 45 H 2.569596 3.956144 3.547211 8.105825 4.479166 46 H 2.769332 4.791461 4.198196 8.597401 5.102189 47 H 2.685131 4.464745 4.392201 9.447996 5.588156 48 H 3.436934 5.698752 5.407208 10.257782 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070834 9.025837 7.925224 6.718579 27 C 8.702364 9.609282 9.365988 8.151932 7.069592 28 C 10.082467 10.990695 10.724898 9.489891 8.430607 29 C 10.839070 11.846252 11.706692 10.527065 9.387252 30 C 10.316607 11.422694 11.445185 10.360498 9.133004 31 C 8.963090 10.091952 10.173921 9.140493 7.882354 32 H 7.932097 8.370625 8.093695 7.335679 6.839933 33 H 9.088252 10.046402 10.107011 9.216762 8.168261 34 H 5.105108 5.995801 5.839291 4.726785 3.539097 35 H 6.797045 8.065452 8.393845 7.543033 6.170829 36 H 2.929234 4.246296 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263770 9.056442 8.681538 7.414573 6.433130 42 H 11.915784 12.912227 12.744284 11.544227 10.425868 43 H 11.040890 12.199059 12.305121 11.267111 10.007127 44 H 7.076791 8.228998 8.539938 7.771934 6.543443 45 H 5.409915 6.503084 6.797937 6.086216 4.904897 46 H 6.455302 7.445011 7.325346 6.172319 4.940655 47 H 6.782597 7.941486 8.097286 7.135721 5.821666 48 H 7.837346 8.942429 8.944960 7.838036 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626286 5.613437 6.430344 7.190200 7.201186 33 H 3.165572 3.688787 4.093444 4.082953 3.606022 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762665 4.037390 4.989140 5.046239 4.094206 36 H 7.308994 8.318916 9.601051 10.029751 9.215687 37 H 8.331545 9.142555 10.508423 11.151110 10.504490 38 H 10.046128 10.630327 12.013490 12.839014 12.368972 39 H 8.149183 8.191938 9.477363 10.607108 10.581923 40 H 5.904981 6.139351 7.478310 8.484645 8.322838 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739918 3.987993 4.920371 4.975492 4.040190 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319644 3.649069 4.727850 5.433584 5.217394 47 H 4.007877 4.724284 5.633888 5.957078 5.405071 48 H 2.671971 3.194761 3.927381 4.236568 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466798 0.000000 33 H 3.108926 4.161388 0.000000 34 H 4.434594 5.023637 4.981205 0.000000 35 H 2.827905 7.126652 4.780180 3.483851 0.000000 36 H 7.860914 8.795589 8.574444 5.230542 5.211480 37 H 9.129065 8.393228 9.261688 5.632896 6.806448 38 H 11.022804 9.123331 10.880938 7.018009 8.931544 39 H 9.437725 7.382185 9.493432 5.012819 8.081813 40 H 7.130757 6.479328 7.590655 2.756795 5.632943 41 H 3.363415 5.279254 4.251973 3.182750 4.521277 42 H 3.383811 7.968559 4.847299 6.933354 6.052415 43 H 2.132497 7.986971 4.103277 6.554115 4.562706 44 H 2.800025 5.158785 2.677936 3.644738 2.561286 45 H 4.098953 4.602367 3.784033 2.559290 3.028787 46 H 4.242231 7.415056 6.259030 2.653794 3.060115 47 H 4.428846 8.596131 6.840325 3.881970 2.514162 48 H 3.069513 7.887963 5.750357 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815232 10.099849 7.351949 5.456925 42 H 11.091019 12.233365 13.910178 11.583263 9.503004 43 H 9.723183 11.144958 13.113465 11.541367 9.239340 44 H 6.056292 7.087358 9.032840 8.286806 6.107772 45 H 4.864611 5.513151 7.318923 6.656079 4.598699 46 H 5.799014 6.885486 8.468980 6.399590 4.061898 47 H 5.351709 6.963008 8.869601 7.555418 5.164437 48 H 6.691914 8.110869 9.929651 8.105690 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478761 5.974599 4.513888 0.000000 45 H 4.571380 7.186945 6.069504 1.770132 0.000000 46 H 3.490851 6.387303 6.050757 4.763295 4.411549 47 H 4.893551 6.870189 5.983268 4.909126 4.829108 48 H 3.557946 5.131631 4.544975 4.417825 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512138308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2739 2596. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000718 0.000000234 2 9 0.000000324 0.000001103 0.000000661 3 9 -0.000000391 0.000000419 -0.000000053 4 8 -0.000000182 -0.000000021 -0.000000114 5 7 0.000000720 -0.000000168 0.000000485 6 7 0.000000589 -0.000000516 0.000000174 7 7 0.000001136 -0.000000476 0.000000397 8 7 -0.000000170 0.000000015 -0.000000081 9 7 -0.000000455 -0.000002130 -0.000001112 10 6 0.000000854 -0.000000788 0.000000324 11 6 0.000000965 -0.000000227 0.000000508 12 6 0.000000532 0.000000241 0.000000435 13 6 0.000000072 0.000000360 0.000000129 14 6 -0.000000191 0.000000613 0.000000145 15 6 -0.000000564 0.000000836 -0.000000075 16 6 -0.000000232 0.000000483 0.000000083 17 6 -0.000000092 0.000000236 0.000000078 18 6 -0.000000149 -0.000000038 -0.000000209 19 6 -0.000000452 -0.000001730 -0.000001001 20 6 -0.000000222 -0.000000525 -0.000000323 21 6 -0.000000082 -0.000000672 -0.000000330 22 6 -0.000000101 -0.000001116 -0.000000522 23 6 -0.000000391 -0.000001329 -0.000000758 24 6 -0.000000482 -0.000001187 -0.000000738 25 6 -0.000000446 -0.000000768 -0.000000564 26 6 0.000000023 0.000000527 0.000000237 27 6 -0.000000230 0.000000402 0.000000077 28 6 -0.000000123 0.000000560 0.000000078 29 6 -0.000000052 0.000000961 0.000000371 30 6 0.000000119 0.000001142 0.000000539 31 6 0.000000230 0.000000906 0.000000502 32 1 0.000000987 -0.000001115 0.000000201 33 1 0.000000917 0.000000203 0.000000628 34 1 -0.000000171 -0.000000139 -0.000000173 35 1 -0.000000013 0.000000923 0.000000352 36 1 -0.000000043 0.000000235 0.000000075 37 1 0.000000061 -0.000000488 -0.000000165 38 1 -0.000000041 -0.000001226 -0.000000531 39 1 -0.000000658 -0.000001362 -0.000000933 40 1 -0.000000547 -0.000000620 -0.000000588 41 1 -0.000000282 0.000000085 -0.000000148 42 1 -0.000000054 0.000001105 0.000000388 43 1 0.000000275 0.000001424 0.000000727 44 1 0.000000661 0.000000463 0.000000609 45 1 0.000000531 0.000000046 0.000000316 46 1 -0.000000782 0.000000561 -0.000000271 47 1 -0.000000769 0.000001046 -0.000000069 48 1 -0.000000641 0.000001029 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000617 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 0.000000042 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -5.64D-11 DEPred=-2.82D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.30416302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64224 0.35776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 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2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85719 -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=-6.264667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926428 6.673672 2 9 0 -1.989178 10.819263 2.821699 3 9 0 2.367808 9.375955 -0.054690 4 8 0 1.084460 8.418366 4.470078 5 7 0 1.125836 11.197553 5.089219 6 7 0 2.143381 10.918521 5.935384 7 7 0 2.701999 12.623241 4.566710 8 7 0 -0.492367 7.381513 6.489989 9 7 0 3.769340 4.254693 11.990063 10 6 0 3.060321 11.796715 5.583402 11 6 0 1.480076 12.213193 4.284139 12 6 0 -0.101803 10.427946 5.115955 13 6 0 -0.055069 9.191349 4.179760 14 6 0 -1.351207 8.339294 4.373915 15 6 0 -1.369017 7.117975 3.443994 16 6 0 -1.478379 7.879588 5.803377 17 6 0 -2.193867 7.228647 8.034173 18 6 0 -0.874553 7.012709 7.765494 19 6 0 2.985403 4.722485 11.278587 20 6 0 0.121002 6.429780 8.682260 21 6 0 -0.114486 6.371303 10.060175 22 6 0 0.818203 5.809993 10.914143 23 6 0 2.013885 5.301819 10.397228 24 6 0 2.264413 5.361850 9.023749 25 6 0 1.322470 5.922336 8.177966 26 6 0 0.069889 9.649341 2.730047 27 6 0 1.179054 9.294855 1.966307 28 6 0 1.283541 9.734258 0.658466 29 6 0 0.320780 10.524760 0.057939 30 6 0 -0.791017 10.885648 0.808400 31 6 0 -0.892828 10.445732 2.114726 32 1 0 4.018921 11.848103 6.080532 33 1 0 0.824917 12.618525 3.526722 34 1 0 0.912622 7.973310 5.323011 35 1 0 -2.207689 8.974839 4.140721 36 1 0 -2.744136 7.002851 8.934781 37 1 0 -1.027581 6.782057 10.475292 38 1 0 0.628857 5.770769 11.980390 39 1 0 3.191686 4.967668 8.624584 40 1 0 1.511233 5.963511 7.112518 41 1 0 1.954041 8.677382 2.399037 42 1 0 0.441162 10.847259 -0.969010 43 1 0 -1.579461 11.502622 0.394533 44 1 0 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6.332796 9.531502 4.986546 5.953604 18 C 2.540037 6.338246 8.789376 4.083305 5.355085 19 C 8.187407 11.551455 12.267003 7.976774 9.148376 20 C 3.984808 7.620144 9.490120 4.756596 6.054032 21 C 4.699679 8.700250 10.839751 6.072654 7.038572 22 C 6.072286 9.922793 11.637554 6.957046 7.940415 23 C 6.758193 10.190944 11.223477 6.760755 7.982686 24 C 6.291555 9.292030 9.926822 5.609858 7.129679 25 C 4.977351 7.977249 8.988706 4.476075 6.116121 26 C 5.273588 2.369995 3.620765 2.360584 3.012918 27 C 6.427570 3.618454 2.346091 2.654439 3.657276 28 C 7.590282 4.070320 1.346332 4.037275 4.668798 29 C 7.835927 3.614001 2.350057 4.948441 5.139508 30 C 6.923991 2.343793 3.605867 4.797163 4.700746 31 C 5.610631 1.356952 4.059869 3.683418 3.672581 32 H 8.042972 6.912001 6.817524 4.792464 3.126637 33 H 6.810424 3.413728 5.071615 4.312611 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239733 35 H 2.847545 2.278040 6.220735 3.355054 4.117341 36 H 2.453638 7.246016 10.610099 6.049414 6.881901 37 H 4.423386 8.706388 11.363868 6.572734 7.289966 38 H 6.768909 10.780679 12.683236 7.976349 8.785512 39 H 7.115220 9.734270 9.769420 5.797210 7.455067 40 H 4.919306 7.364939 7.984194 3.631933 5.624719 41 H 6.569800 4.507247 2.584567 2.261077 3.778130 42 H 8.867529 4.502978 2.590885 5.991413 6.106850 43 H 7.360224 2.554600 4.506157 5.763608 5.426949 44 H 4.183787 2.295736 6.144400 3.359279 2.073742 45 H 3.538316 3.824629 6.766954 2.722049 2.044135 46 H 4.193660 4.642435 5.468625 2.623057 5.181063 47 H 3.433579 4.388202 6.569994 3.939738 5.961106 48 H 4.592878 3.472063 4.882118 3.366865 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445805 6.432627 0.000000 9 N 9.149289 11.237348 7.628235 0.000000 10 C 1.317533 1.358382 5.739120 9.921195 0.000000 11 C 2.200627 1.319500 5.665813 11.311928 2.087752 12 C 2.439873 3.603095 3.364708 10.017393 3.477220 13 C 3.301291 4.419167 2.967136 9.999876 4.296952 14 C 4.615489 5.900665 2.476433 10.045381 5.733951 15 C 5.743529 6.938416 3.180575 10.374797 6.788719 16 C 4.729661 6.442604 1.300667 8.885578 5.999339 17 C 6.068922 8.068113 2.302819 7.749407 7.381058 18 C 5.264276 7.382548 1.381664 6.857068 6.567456 19 C 8.224943 10.370706 6.488142 1.157405 9.082151 20 C 5.637743 7.871357 2.467401 5.383580 6.859046 21 C 6.541334 8.786209 3.729550 4.825828 7.717253 22 C 7.255425 9.500470 4.874465 3.505107 8.323745 23 C 7.174411 9.384650 5.086545 2.591374 8.151787 24 C 6.358400 8.531382 4.254270 3.505655 7.340092 25 C 5.537593 7.736045 2.876125 4.827038 6.652835 26 C 4.022981 4.375548 4.426775 11.337374 4.657846 27 C 4.395428 4.489946 5.188278 11.514707 4.783496 28 C 5.476100 5.062867 6.534212 12.830040 5.627225 29 C 6.166140 5.513878 7.205032 13.913371 6.297118 30 C 5.907431 5.417129 6.681961 13.776647 6.201894 31 C 4.903012 4.865856 5.356561 12.553369 5.429940 32 H 2.098294 2.150995 6.361587 9.625213 1.081061 33 H 3.229553 2.145934 6.159747 12.257710 3.146797 34 H 3.250237 5.039417 1.919910 8.150983 4.393044 35 H 5.092203 6.131667 3.316636 10.936948 6.147865 36 H 6.943823 8.962657 3.345274 7.701460 8.240425 37 H 6.912026 9.107169 4.065518 5.629614 8.111000 38 H 8.083021 10.306160 5.830621 3.487293 9.118416 39 H 6.613879 8.678360 4.894425 3.488332 7.476759 40 H 5.131996 7.228489 2.532328 5.639996 6.226085 41 H 4.190979 4.563776 4.939644 10.716495 4.592850 42 H 7.111490 6.237764 8.277653 14.915638 7.120082 43 H 6.700878 6.082249 7.437735 14.683272 6.966952 44 H 3.266069 3.955194 4.073732 10.944523 4.121088 45 H 2.527306 4.182734 2.756270 9.189046 3.751298 46 H 5.641315 6.969610 3.005528 9.657299 6.671876 47 H 6.641894 7.926191 3.474333 10.554230 7.748354 48 H 6.090507 6.952431 4.187089 11.338868 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391033 1.551714 0.000000 14 C 4.799095 2.544425 1.563223 0.000000 15 C 5.897832 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976851 2.526393 1.506938 2.481673 17 C 7.239221 4.809183 4.825263 3.916772 4.665016 18 C 6.686490 4.391019 4.274988 3.672852 4.350971 19 C 10.358524 8.947690 8.922363 8.919753 9.277942 20 C 7.391780 5.362229 5.284863 4.937153 5.489372 21 C 8.368566 6.395453 6.521922 6.142965 6.775339 22 C 9.240995 7.469329 7.586046 7.340183 7.892901 23 C 9.242397 7.658013 7.620100 7.538594 7.942917 24 C 8.367795 6.821669 6.596158 6.599912 6.886179 25 C 7.400108 5.630718 5.345064 5.240328 5.575316 26 C 3.313181 2.515603 1.525463 2.537328 2.997996 27 C 3.738938 3.583960 2.536365 3.621035 3.662654 28 C 4.396504 4.719067 3.806066 4.763652 4.651899 29 C 4.696333 5.076561 4.348408 5.118540 5.091853 30 C 4.359014 4.386289 3.844260 4.417083 4.634199 31 C 3.668916 3.103775 2.557281 3.122680 3.614924 32 H 3.131461 4.464036 5.221941 6.637963 7.639065 33 H 1.080374 2.860613 3.598106 4.874943 5.922519 34 H 4.402030 2.664051 1.930563 2.481864 3.077042 35 H 4.909900 2.738131 2.163833 1.091722 2.153309 36 H 8.162114 5.770324 5.884797 4.952558 5.661533 37 H 8.609063 6.547676 6.810594 6.305277 7.047594 38 H 10.072819 8.327283 8.545055 8.269005 8.869980 39 H 8.617814 7.278200 6.938110 7.076294 7.229271 40 H 6.859972 5.149692 4.633930 4.619291 4.804862 41 H 4.034875 3.830484 2.733433 3.865114 3.816595 42 H 5.526364 6.123515 5.431217 6.168413 6.054660 43 H 4.999472 5.062631 4.689744 5.088637 5.344962 44 H 2.720242 1.089659 2.184908 2.813064 4.225125 45 H 3.297624 1.089279 2.176735 2.737729 4.183442 46 H 6.079820 4.222639 2.784075 2.169349 1.091280 47 H 6.848236 4.710744 3.511995 2.171218 1.091845 48 H 5.884027 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761903 10.288424 6.767350 27 C 4.877298 7.243260 6.561712 10.530338 7.377815 28 C 6.126835 8.530622 7.910377 11.865967 8.755133 29 C 6.576014 8.989334 8.553931 12.910056 9.549225 30 C 5.870150 8.219090 7.962901 12.722843 9.093086 31 C 4.531459 6.861647 6.611897 11.479224 7.764550 32 H 6.785737 7.984662 7.082812 8.880448 7.163866 33 H 5.739848 7.647284 7.230530 11.274154 8.085520 34 H 2.440578 4.189892 3.175291 7.094587 3.780701 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742030 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590148 2.148079 41 H 4.899746 7.145539 6.290544 9.775036 6.920306 42 H 7.639171 10.054603 9.629457 13.928017 10.619022 43 H 6.510928 8.775446 8.659520 13.611424 9.864670 44 H 3.387543 5.160631 5.010402 9.858797 6.122890 45 H 2.569595 3.956139 3.547211 8.105830 4.479168 46 H 2.769332 4.791463 4.198194 8.597395 5.102186 47 H 2.685132 4.464749 4.392201 9.447991 5.588155 48 H 3.436935 5.698754 5.407207 10.257777 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070832 9.025837 7.925225 6.718581 27 C 8.702361 9.609279 9.365986 8.151933 7.069593 28 C 10.082464 10.990692 10.724897 9.489891 8.430608 29 C 10.839067 11.846249 11.706691 10.527066 9.387253 30 C 10.316605 11.422692 11.445184 10.360500 9.133005 31 C 8.963088 10.091950 10.173921 9.140495 7.882356 32 H 7.932083 8.370613 8.093693 7.335687 6.839940 33 H 9.088248 10.046399 10.107012 9.216767 8.168266 34 H 5.105104 5.995799 5.839291 4.726788 3.539100 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263766 9.056438 8.681536 7.414573 6.433131 42 H 11.915781 12.912224 12.744282 11.544228 10.425868 43 H 11.040888 12.199058 12.305121 11.267113 10.007128 44 H 7.076789 8.228998 8.539942 7.771942 6.543451 45 H 5.409913 6.503084 6.797942 6.086225 4.904906 46 H 6.455300 7.445008 7.325341 6.172312 4.940648 47 H 6.782598 7.941486 8.097282 7.135715 5.821660 48 H 7.837345 8.942426 8.944955 7.838030 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626292 5.613445 6.430353 7.190209 7.201194 33 H 3.165567 3.688778 4.093436 4.082947 3.606019 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762664 4.037390 4.989139 5.046238 4.094205 36 H 7.308992 8.318914 9.601050 10.029750 9.215686 37 H 8.331541 9.142549 10.508418 11.151105 10.504486 38 H 10.046124 10.630323 12.013486 12.839011 12.368969 39 H 8.149187 8.191941 9.477365 10.607111 10.581926 40 H 5.904986 6.139355 7.478313 8.484648 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739918 3.987993 4.920371 4.975491 4.040190 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319644 3.649069 4.727850 5.433584 5.217395 47 H 4.007877 4.724283 5.633887 5.957077 5.405070 48 H 2.671970 3.194759 3.927379 4.236567 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466803 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434594 5.023639 4.981202 0.000000 35 H 2.827905 7.126653 4.780182 3.483850 0.000000 36 H 7.860912 8.795575 8.574441 5.230540 5.211480 37 H 9.129061 8.393207 9.261681 5.632891 6.806448 38 H 11.022802 9.123313 10.880933 7.018006 8.931544 39 H 9.437728 7.382202 9.493440 5.012824 8.081813 40 H 7.130760 6.479345 7.590663 2.756802 5.632943 41 H 3.363415 5.279262 4.251964 3.182750 4.521276 42 H 3.383811 7.968569 4.847294 6.933354 6.052414 43 H 2.132497 7.986978 4.103277 6.554115 4.562706 44 H 2.800025 5.158784 2.677939 3.644740 2.561289 45 H 4.098953 4.602365 3.784035 2.559293 3.028788 46 H 4.242232 7.415057 6.259026 2.653791 3.060115 47 H 4.428846 8.596132 6.840324 3.881968 2.514161 48 H 3.069513 7.887965 5.750353 3.754778 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744369 4.292300 4.950951 2.470217 0.000000 41 H 8.221488 8.815226 10.099844 7.351951 5.456929 42 H 11.091018 12.233361 13.910174 11.583265 9.503007 43 H 9.723181 11.144954 13.113463 11.541370 9.239343 44 H 6.056288 7.087353 9.032839 8.286816 6.107782 45 H 4.864605 5.513144 7.318921 6.656091 4.598712 46 H 5.799017 6.885486 8.468978 6.399581 4.061888 47 H 5.351715 6.963012 8.869602 7.555409 5.164428 48 H 6.691917 8.110869 9.929649 8.105682 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478761 5.974599 4.513887 0.000000 45 H 4.571381 7.186945 6.069504 1.770132 0.000000 46 H 3.490850 6.387303 6.050758 4.763296 4.411549 47 H 4.893550 6.870188 5.983268 4.909127 4.829108 48 H 3.557943 5.131630 4.544975 4.417825 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512882421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000047 0.000000674 0.000000219 2 9 0.000000336 0.000001135 0.000000658 3 9 -0.000000342 0.000000399 -0.000000101 4 8 -0.000000155 -0.000000055 -0.000000079 5 7 0.000000740 -0.000000321 0.000000491 6 7 0.000000542 -0.000000430 0.000000092 7 7 0.000001301 -0.000000475 0.000000429 8 7 -0.000000264 0.000000161 -0.000000150 9 7 -0.000000485 -0.000002085 -0.000001141 10 6 0.000000943 -0.000000838 0.000000287 11 6 0.000000680 -0.000000194 0.000000694 12 6 0.000000600 0.000000226 0.000000372 13 6 -0.000000002 0.000000420 0.000000119 14 6 -0.000000139 0.000000682 0.000000176 15 6 -0.000000636 0.000000825 -0.000000063 16 6 -0.000000079 0.000000416 0.000000106 17 6 -0.000000093 0.000000222 0.000000054 18 6 -0.000000148 -0.000000090 -0.000000124 19 6 -0.000000391 -0.000001799 -0.000000936 20 6 -0.000000228 -0.000000511 -0.000000368 21 6 -0.000000092 -0.000000727 -0.000000313 22 6 -0.000000164 -0.000001127 -0.000000535 23 6 -0.000000395 -0.000001311 -0.000000764 24 6 -0.000000490 -0.000001123 -0.000000782 25 6 -0.000000404 -0.000000741 -0.000000559 26 6 0.000000033 0.000000543 0.000000201 27 6 -0.000000243 0.000000395 0.000000103 28 6 -0.000000203 0.000000569 0.000000151 29 6 -0.000000021 0.000000970 0.000000315 30 6 0.000000112 0.000001152 0.000000575 31 6 0.000000264 0.000000857 0.000000490 32 1 0.000001016 -0.000001136 0.000000166 33 1 0.000000906 0.000000261 0.000000616 34 1 -0.000000147 -0.000000127 -0.000000162 35 1 -0.000000016 0.000000935 0.000000368 36 1 -0.000000051 0.000000224 0.000000077 37 1 0.000000040 -0.000000530 -0.000000156 38 1 -0.000000062 -0.000001259 -0.000000528 39 1 -0.000000623 -0.000001328 -0.000000934 40 1 -0.000000517 -0.000000598 -0.000000576 41 1 -0.000000297 0.000000095 -0.000000164 42 1 -0.000000056 0.000001110 0.000000391 43 1 0.000000270 0.000001440 0.000000730 44 1 0.000000659 0.000000443 0.000000600 45 1 0.000000516 0.000000047 0.000000298 46 1 -0.000000770 0.000000558 -0.000000272 47 1 -0.000000758 0.000001040 -0.000000072 48 1 -0.000000641 0.000001005 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000065 Search for a local minimum. Step number 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= 5.50D-11 DEPred=-6.26D-12 R=-8.78D+00 Trust test=-8.78D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-9.08734968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818158D-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 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 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0.00000 -3.14057 D30 0.92710 -0.00000 0.00000 0.00000 0.00000 0.92710 D31 3.04218 -0.00000 0.00000 0.00000 0.00000 3.04218 D32 -1.12241 -0.00000 0.00000 0.00000 0.00000 -1.12241 D33 3.05285 -0.00000 0.00000 -0.00000 -0.00000 3.05285 D34 -1.11525 -0.00000 0.00000 -0.00000 -0.00000 -1.11525 D35 1.00334 -0.00000 0.00000 -0.00000 -0.00000 1.00333 D36 -1.14005 0.00000 0.00000 -0.00000 -0.00000 -1.14005 D37 0.97504 0.00000 0.00000 -0.00000 -0.00000 0.97504 D38 3.09362 0.00000 0.00000 -0.00000 -0.00000 3.09362 D39 -1.05514 0.00000 0.00000 -0.00000 -0.00000 -1.05514 D40 1.07474 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D41 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 0.00000 0.00000 -0.00001 -0.00001 3.11858 D43 -1.03472 -0.00000 0.00000 -0.00001 -0.00001 -1.03473 D44 1.03071 0.00000 0.00000 -0.00001 -0.00001 1.03071 D45 1.00838 -0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00001 -0.00001 3.13825 D47 -1.07949 0.00000 0.00000 -0.00001 -0.00001 -1.07950 D48 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D49 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D50 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 D51 -1.05848 -0.00000 0.00000 -0.00000 -0.00000 -1.05848 D52 -2.10667 0.00000 0.00000 -0.00000 -0.00000 -2.10667 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00366 0.00000 0.00000 -0.00000 -0.00000 1.00366 D55 3.09771 0.00000 0.00000 -0.00000 -0.00000 3.09771 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14034 -0.00000 0.00000 -0.00001 -0.00001 -1.14035 D58 0.95371 -0.00000 0.00000 -0.00001 -0.00001 0.95370 D59 3.04423 -0.00000 0.00000 -0.00001 -0.00001 3.04423 D60 3.08028 0.00000 0.00000 -0.00000 -0.00000 3.08028 D61 -1.10885 0.00000 0.00000 -0.00000 -0.00000 -1.10886 D62 0.98168 0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38674 0.00000 0.00000 0.00004 0.00004 2.38679 D64 -0.78620 0.00000 0.00000 0.00004 0.00004 -0.78617 D65 -1.74355 0.00000 0.00000 0.00005 0.00005 -1.74350 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-0.00000 0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.010427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978099 7.926376 6.673654 2 9 0 -1.989169 10.819283 2.821712 3 9 0 2.367791 9.375944 -0.054702 4 8 0 1.084453 8.418347 4.470066 5 7 0 1.125857 11.197534 5.089221 6 7 0 2.143410 10.918481 5.935369 7 7 0 2.702028 12.623211 4.566708 8 7 0 -0.492369 7.381525 6.489993 9 7 0 3.769354 4.254755 11.990085 10 6 0 3.060356 11.796668 5.583384 11 6 0 1.480097 12.213180 4.284150 12 6 0 -0.101788 10.427937 5.115959 13 6 0 -0.055070 9.191344 4.179758 14 6 0 -1.351215 8.339302 4.373917 15 6 0 -1.369048 7.117990 3.443986 16 6 0 -1.478384 7.879583 5.803375 17 6 0 -2.193883 7.228599 8.034156 18 6 0 -0.874560 7.012696 7.765490 19 6 0 2.985413 4.722534 11.278605 20 6 0 0.120999 6.429783 8.682261 21 6 0 -0.114514 6.371265 10.060169 22 6 0 0.818179 5.809970 10.914143 23 6 0 2.013891 5.301852 10.397240 24 6 0 2.264443 5.361924 9.023768 25 6 0 1.322496 5.922395 8.177978 26 6 0 0.069886 9.649340 2.730047 27 6 0 1.179045 9.294848 1.966301 28 6 0 1.283530 9.734256 0.658461 29 6 0 0.320774 10.524769 0.057941 30 6 0 -0.791016 10.885665 0.808409 31 6 0 -0.892826 10.445744 2.114732 32 1 0 4.018963 11.848039 6.080501 33 1 0 0.824932 12.618530 3.526747 34 1 0 0.912620 7.973302 5.323007 35 1 0 -2.207692 8.974859 4.140735 36 1 0 -2.744156 7.002780 8.934755 37 1 0 -1.027632 6.781974 10.475279 38 1 0 0.628814 5.770713 11.980386 39 1 0 3.191740 4.967786 8.624612 40 1 0 1.511280 5.963600 7.112535 41 1 0 1.954027 8.677366 2.399024 42 1 0 0.441154 10.847271 -0.969008 43 1 0 -1.579456 11.502648 0.394548 44 1 0 -0.929735 11.081026 4.841485 45 1 0 -0.239918 10.104666 6.146951 46 1 0 -0.486956 6.499189 3.616875 47 1 0 -2.260063 6.514204 3.627455 48 1 0 -1.377342 7.427957 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917759 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647813 4.234231 4.799736 0.000000 5 N 5.482094 3.871441 5.596475 2.847621 0.000000 6 N 5.977258 5.175222 6.189565 3.085316 1.352499 7 N 7.665724 5.320386 5.658082 4.506303 2.188582 8 N 2.551362 5.245462 7.415609 2.764321 4.375242 9 N 9.342021 12.661465 13.163124 9.005270 10.139634 10 C 7.254707 5.837792 6.174751 4.068995 2.084573 11 C 6.630379 4.014658 5.259614 3.819929 1.343563 12 C 4.117935 2.996486 5.825911 2.421321 1.449174 13 C 4.045214 2.869706 4.882109 1.407237 2.499302 14 C 2.847113 2.994433 5.875227 2.438846 3.849290 15 C 3.697741 3.804122 5.594921 2.960310 5.057077 16 C 1.734567 4.218181 7.165837 2.938726 4.277953 17 C 1.718386 6.332811 9.531504 4.986554 5.953634 18 C 2.540038 6.338249 8.789379 4.083309 5.355087 19 C 8.187408 11.551444 12.267010 7.976772 9.148336 20 C 3.984808 7.620141 9.490124 4.756597 6.054018 21 C 4.699678 8.700257 10.839767 6.072670 7.038588 22 C 6.072285 9.922795 11.637570 6.957059 7.940418 23 C 6.758194 10.190935 11.223483 6.760754 7.982653 24 C 6.291558 9.292012 9.926814 5.609839 7.129613 25 C 4.977354 7.977232 8.988697 4.476054 6.116060 26 C 5.273600 2.369995 3.620765 2.360584 3.012919 27 C 6.427576 3.618454 2.346091 2.654438 3.657277 28 C 7.590287 4.070319 1.346332 4.037274 4.668799 29 C 7.835935 3.614001 2.350057 4.948441 5.139509 30 C 6.924004 2.343793 3.605867 4.797163 4.700746 31 C 5.610646 1.356952 4.059869 3.683418 3.672581 32 H 8.043018 6.911997 6.817502 4.792456 3.126637 33 H 6.810461 3.413727 5.071642 4.312625 2.133333 34 H 4.118755 4.772469 5.744970 0.977292 3.239721 35 H 2.847547 2.278042 6.220740 3.355053 4.117336 36 H 2.453637 7.246033 10.610101 6.049424 6.881940 37 H 4.423384 8.706406 11.363893 6.572762 7.290014 38 H 6.768907 10.780686 12.683259 7.976370 8.785533 39 H 7.115223 9.734243 9.769403 5.797179 7.454973 40 H 4.919312 7.364915 7.984171 3.631888 5.624626 41 H 6.569803 4.507247 2.584566 2.261076 3.778131 42 H 8.867536 4.502978 2.590885 5.991412 6.106851 43 H 7.360238 2.554599 4.506157 5.763607 5.426948 44 H 4.183833 2.295734 6.144398 3.359280 2.073741 45 H 3.538361 3.824627 6.766955 2.722053 2.044136 46 H 4.193633 4.642428 5.468618 2.623058 5.181063 47 H 3.433531 4.388201 6.569998 3.939739 5.961106 48 H 4.592851 3.472056 4.882126 3.366873 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445784 6.432610 0.000000 9 N 9.149236 11.237293 7.628236 0.000000 10 C 1.317533 1.358382 5.739101 9.921136 0.000000 11 C 2.200627 1.319500 5.665797 11.311882 2.087752 12 C 2.439874 3.603094 3.364692 10.017362 3.477220 13 C 3.301286 4.419167 2.967130 9.999867 4.296947 14 C 4.615485 5.900663 2.476436 10.045386 5.733946 15 C 5.743526 6.938417 3.180594 10.374830 6.788716 16 C 4.729664 6.442608 1.300666 8.885579 5.999342 17 C 6.068957 8.068146 2.302819 7.749408 7.381094 18 C 5.264280 7.382552 1.381665 6.857068 6.567461 19 C 8.224895 10.370659 6.488143 1.157405 9.082099 20 C 5.637728 7.871343 2.467402 5.383581 6.859031 21 C 6.541359 8.786231 3.729552 4.825828 7.717280 22 C 7.255433 9.500477 4.874467 3.505107 8.323755 23 C 7.174370 9.384611 5.086547 2.591374 8.151744 24 C 6.358316 8.531304 4.254270 3.505655 7.340003 25 C 5.537515 7.735976 2.876124 4.827038 6.652756 26 C 4.022974 4.375546 4.426772 11.337369 4.657838 27 C 4.395417 4.489944 5.188277 11.514707 4.783484 28 C 5.476089 5.062865 6.534212 12.830041 5.627212 29 C 6.166132 5.513875 7.205032 13.913370 6.297107 30 C 5.907424 5.417125 6.681960 13.776641 6.201885 31 C 4.903007 4.865853 5.356558 12.553361 5.429934 32 H 2.098294 2.150995 6.361568 9.625147 1.081061 33 H 3.229553 2.145934 6.159734 12.257669 3.146797 34 H 3.250217 5.039407 1.919909 8.150979 4.393027 35 H 5.092197 6.131662 3.316633 10.936944 6.147859 36 H 6.943870 8.962700 3.345274 7.701461 8.240474 37 H 6.912089 9.107229 4.065522 5.629613 8.111069 38 H 8.083052 10.306190 5.830624 3.487294 9.118451 39 H 6.613758 8.678245 4.894424 3.488332 7.476627 40 H 5.131877 7.228384 2.532327 5.639995 6.225963 41 H 4.190967 4.563776 4.939644 10.716499 4.592837 42 H 7.111482 6.237761 8.277654 14.915638 7.120070 43 H 6.700873 6.082244 7.437733 14.683263 6.966945 44 H 3.266072 3.955191 4.073717 10.944491 4.121089 45 H 2.527314 4.182736 2.756248 9.189012 3.751304 46 H 5.641311 6.969609 3.005554 9.657345 6.671871 47 H 6.641890 7.926191 3.474351 10.554267 7.748350 48 H 6.090506 6.952434 4.187106 11.338905 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391037 1.551714 0.000000 14 C 4.799095 2.544423 1.563222 0.000000 15 C 5.897836 3.918825 2.562556 1.535152 0.000000 16 C 5.462666 2.976855 2.526395 1.506939 2.481671 17 C 7.239248 4.809210 4.825274 3.916772 4.665002 18 C 6.686492 4.391021 4.274991 3.672854 4.350977 19 C 10.358482 8.947661 8.922356 8.919758 9.277974 20 C 7.391767 5.362218 5.284861 4.937156 5.489389 21 C 8.368582 6.395465 6.521934 6.142969 6.775348 22 C 9.240998 7.469331 7.586053 7.340188 7.892916 23 C 9.242363 7.657988 7.620094 7.538599 7.942945 24 C 8.367729 6.821621 6.596137 6.599915 6.886217 25 C 7.400049 5.630672 5.345043 5.240330 5.575351 26 C 3.313187 2.515603 1.525463 2.537329 2.997995 27 C 3.738947 3.583960 2.536365 3.621035 3.662655 28 C 4.396513 4.719066 3.806066 4.763653 4.651899 29 C 4.696340 5.076562 4.348409 5.118541 5.091851 30 C 4.359017 4.386290 3.844260 4.417084 4.634195 31 C 3.668919 3.103775 2.557281 3.122680 3.614921 32 H 3.131461 4.464036 5.221934 6.637957 7.639060 33 H 1.080374 2.860612 3.598115 4.874946 5.922528 34 H 4.402024 2.664043 1.930562 2.481870 3.077058 35 H 4.909896 2.738125 2.163832 1.091723 2.153310 36 H 8.162151 5.770357 5.884810 4.952558 5.661514 37 H 8.609111 6.547713 6.810618 6.305283 7.047592 38 H 10.072840 8.327297 8.545069 8.269011 8.869990 39 H 8.617718 7.278133 6.938079 7.076296 7.229319 40 H 6.859883 5.149623 4.633893 4.619293 4.804910 41 H 4.034885 3.830484 2.733434 3.865115 3.816599 42 H 5.526371 6.123515 5.431217 6.168414 6.054658 43 H 4.999473 5.062631 4.689744 5.088637 5.344957 44 H 2.720236 1.089659 2.184907 2.813061 4.225122 45 H 3.297622 1.089279 2.176735 2.737725 4.183442 46 H 6.079824 4.222638 2.784073 2.169349 1.091280 47 H 6.848239 4.710743 3.511995 2.171219 1.091845 48 H 5.884034 4.244481 2.834346 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027132 2.500931 3.716509 1.399115 22 C 5.973061 4.402199 3.771728 2.451989 2.418993 23 C 6.320149 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933607 3.763197 2.452123 2.418947 25 C 4.161040 3.753902 2.487159 3.717370 1.398334 26 C 3.869693 6.254455 5.761906 10.288419 6.767349 27 C 4.877298 7.243265 6.561715 10.530338 7.377816 28 C 6.126836 8.530627 7.910380 11.865969 8.755135 29 C 6.576017 8.989340 8.553935 12.910056 9.549226 30 C 5.870152 8.219099 7.962905 12.722838 9.093085 31 C 4.531462 6.861658 6.611900 11.479217 7.764549 32 H 6.785740 7.984701 7.082817 8.880390 7.163852 33 H 5.739853 7.647309 7.230532 11.274118 8.085508 34 H 2.440581 4.189901 3.175296 7.094583 3.780701 35 H 2.120351 4.267123 4.331994 9.797948 5.703128 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820229 2.742024 2.723898 4.581610 2.158311 38 H 6.858796 5.066140 4.644136 2.672963 3.401452 39 H 6.184496 5.870677 4.631905 2.673275 3.401501 40 H 3.784571 4.022168 2.686854 4.590147 2.148079 41 H 4.899746 7.145543 6.290547 9.775040 6.920309 42 H 7.639173 10.054609 9.629461 13.928017 10.619024 43 H 6.510931 8.775456 8.659523 13.611417 9.864669 44 H 3.387549 5.160660 5.010405 9.858768 6.122880 45 H 2.569599 3.956170 3.547213 8.105799 4.479154 46 H 2.769332 4.791451 4.198206 8.597439 5.102211 47 H 2.685127 4.464723 4.392203 9.448026 5.588170 48 H 3.436934 5.698741 5.407214 10.257811 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031842 9.070840 9.025833 7.925209 6.718565 27 C 8.702376 9.609291 9.365987 8.151921 7.069580 28 C 10.082478 10.990705 10.724899 9.489881 8.430596 29 C 10.839080 11.846260 11.706691 10.527054 9.387242 30 C 10.316615 11.422699 11.445181 10.360486 9.132992 31 C 8.963098 10.091956 10.173916 9.140478 7.882341 32 H 7.932115 8.370627 8.093647 7.335587 6.839854 33 H 9.088261 10.046400 10.106982 9.216711 8.168216 34 H 5.105119 5.995809 5.839288 4.726770 3.539079 35 H 6.797043 8.065449 8.393843 7.543030 6.170826 36 H 2.929230 4.246293 5.260326 5.271281 4.275232 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867326 3.388187 2.140579 1.082823 41 H 8.263783 9.056454 8.681540 7.414562 6.433118 42 H 11.915794 12.912235 12.744283 11.544218 10.425858 43 H 11.040896 12.199063 12.305116 11.267098 10.007115 44 H 7.076800 8.228998 8.539918 7.771897 6.543409 45 H 5.409925 6.503084 6.797914 6.086173 4.904855 46 H 6.455317 7.445033 7.325381 6.172362 4.940696 47 H 6.782597 7.941495 8.097312 7.135762 5.821704 48 H 7.837355 8.942444 8.944986 7.838069 6.554921 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626280 5.613427 6.430334 7.190193 7.201182 33 H 3.165582 3.688801 4.093460 4.082968 3.606033 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037393 4.989143 5.046244 4.094209 36 H 7.309003 8.318920 9.601055 10.029758 9.215696 37 H 8.331564 9.142574 10.508442 11.151128 10.504506 38 H 10.046140 10.630342 12.013505 12.839028 12.368982 39 H 8.149161 8.191917 9.477345 10.607090 10.581903 40 H 5.904956 6.139326 7.478288 8.484626 8.322818 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144074 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920368 4.975489 4.040187 45 H 3.461002 4.488552 5.708031 6.129185 5.423440 46 H 3.319638 3.649064 4.727843 5.433575 5.217385 47 H 4.007878 4.724286 5.633889 5.957079 5.405071 48 H 2.671973 3.194767 3.927384 4.236568 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466794 0.000000 33 H 3.108934 4.161388 0.000000 34 H 4.434595 5.023619 4.981202 0.000000 35 H 2.827908 7.126646 4.780181 3.483853 0.000000 36 H 7.860925 8.795628 8.574473 5.230550 5.211479 37 H 9.129081 8.393284 9.261721 5.632916 6.806448 38 H 11.022814 9.123357 10.880950 7.018022 8.931541 39 H 9.437703 7.382051 9.493360 5.012795 8.081809 40 H 7.130735 6.479212 7.590589 2.756757 5.632941 41 H 3.363414 5.279242 4.251986 3.182752 4.521279 42 H 3.383811 7.968552 4.847314 6.933356 6.052420 43 H 2.132497 7.986968 4.103285 6.554116 4.562710 44 H 2.800022 5.158786 2.677930 3.644733 2.561282 45 H 4.098952 4.602373 3.784030 2.559285 3.028779 46 H 4.242224 7.415050 6.259034 2.653811 3.060115 47 H 4.428846 8.596127 6.840331 3.881982 2.514164 48 H 3.069509 7.887962 5.750366 3.754798 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708586 2.455974 0.000000 39 H 6.282694 4.951701 4.298197 0.000000 40 H 4.744377 4.292302 4.950951 2.470216 0.000000 41 H 8.221493 8.815253 10.099867 7.351929 5.456898 42 H 11.091025 12.233383 13.910192 11.583246 9.502986 43 H 9.723193 11.144973 13.113473 11.541347 9.239321 44 H 6.056325 7.087388 9.032851 8.286755 6.107722 45 H 4.864643 5.513184 7.318934 6.656021 4.598638 46 H 5.799000 6.885492 8.468998 6.399643 4.061951 47 H 5.351681 6.962993 8.869602 7.555471 5.164492 48 H 6.691899 8.110870 9.929662 8.105731 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974596 4.513885 0.000000 45 H 4.571382 7.186946 6.069502 1.770132 0.000000 46 H 3.490848 6.387294 6.050748 4.763293 4.411551 47 H 4.893554 6.870190 5.983267 4.909125 4.829106 48 H 3.557955 5.131630 4.544968 4.417821 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724519 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513070867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000019 -0.000018 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000226 0.000000746 0.000000238 2 9 0.000000303 0.000001066 0.000000697 3 9 -0.000000590 0.000000481 0.000000103 4 8 -0.000000318 0.000000198 -0.000000109 5 7 0.000000887 0.000000108 0.000000322 6 7 0.000000745 -0.000000850 0.000000188 7 7 0.000000626 -0.000000573 0.000000229 8 7 0.000000178 -0.000000349 0.000000234 9 7 -0.000000404 -0.000002204 -0.000001026 10 6 0.000000798 -0.000000738 0.000000626 11 6 0.000001392 0.000000128 0.000000209 12 6 0.000000279 0.000000244 0.000000553 13 6 0.000000479 0.000000194 0.000000112 14 6 -0.000000386 0.000000359 0.000000105 15 6 -0.000000310 0.000000872 -0.000000087 16 6 -0.000000869 0.000000786 -0.000000038 17 6 -0.000000077 0.000000225 0.000000120 18 6 -0.000000141 0.000000064 -0.000000448 19 6 -0.000000483 -0.000001625 -0.000001103 20 6 -0.000000216 -0.000000556 -0.000000174 21 6 -0.000000109 -0.000000611 -0.000000452 22 6 -0.000000038 -0.000001143 -0.000000475 23 6 -0.000000401 -0.000001362 -0.000000750 24 6 -0.000000384 -0.000001267 -0.000000678 25 6 -0.000000567 -0.000000742 -0.000000563 26 6 -0.000000072 0.000000546 0.000000326 27 6 -0.000000205 0.000000434 -0.000000038 28 6 0.000000180 0.000000485 -0.000000157 29 6 -0.000000174 0.000000951 0.000000550 30 6 0.000000147 0.000001153 0.000000437 31 6 0.000000139 0.000000981 0.000000498 32 1 0.000000967 -0.000001130 0.000000197 33 1 0.000000944 0.000000046 0.000000762 34 1 -0.000000198 -0.000000172 -0.000000170 35 1 -0.000000031 0.000000879 0.000000295 36 1 -0.000000024 0.000000243 0.000000043 37 1 0.000000079 -0.000000472 -0.000000213 38 1 -0.000000015 -0.000001222 -0.000000543 39 1 -0.000000704 -0.000001362 -0.000000907 40 1 -0.000000603 -0.000000600 -0.000000608 41 1 -0.000000247 0.000000041 -0.000000125 42 1 -0.000000037 0.000001102 0.000000379 43 1 0.000000322 0.000001406 0.000000724 44 1 0.000000639 0.000000480 0.000000648 45 1 0.000000594 0.000000027 0.000000387 46 1 -0.000000844 0.000000558 -0.000000290 47 1 -0.000000822 0.000001061 -0.000000054 48 1 -0.000000649 0.000001112 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000096 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= 4.46D-11 DEPred=-3.01D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.79947752D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36100 0.63900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 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 3.27786 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 0.00000 -0.00000 1.92584 A35 1.93360 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 -0.00000 0.00000 2.14202 A41 2.15748 -0.00000 -0.00000 0.00000 -0.00000 2.15747 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 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D115 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.348728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978092 7.926399 6.673663 2 9 0 -1.989177 10.819272 2.821703 3 9 0 2.367799 9.375951 -0.054695 4 8 0 1.084455 8.418361 4.470073 5 7 0 1.125845 11.197543 5.089222 6 7 0 2.143386 10.918504 5.935391 7 7 0 2.702024 12.623212 4.566711 8 7 0 -0.492368 7.381521 6.489991 9 7 0 3.769351 4.254728 11.990072 10 6 0 3.060336 11.796686 5.583406 11 6 0 1.480098 12.213175 4.284140 12 6 0 -0.101799 10.427945 5.115956 13 6 0 -0.055072 9.191349 4.179759 14 6 0 -1.351212 8.339299 4.373916 15 6 0 -1.369033 7.117984 3.443989 16 6 0 -1.478382 7.879586 5.803375 17 6 0 -2.193876 7.228620 8.034163 18 6 0 -0.874557 7.012702 7.765491 19 6 0 2.985411 4.722513 11.278594 20 6 0 0.121001 6.429782 8.682259 21 6 0 -0.114498 6.371286 10.060171 22 6 0 0.818194 5.809984 10.914142 23 6 0 2.013890 5.301838 10.397232 24 6 0 2.264429 5.361888 9.023756 25 6 0 1.322484 5.922366 8.177970 26 6 0 0.069885 9.649342 2.730047 27 6 0 1.179048 9.294853 1.966304 28 6 0 1.283534 9.734258 0.658463 29 6 0 0.320775 10.524765 0.057939 30 6 0 -0.791019 10.885656 0.808403 31 6 0 -0.892830 10.445738 2.114728 32 1 0 4.018936 11.848066 6.080538 33 1 0 0.824945 12.618511 3.526719 34 1 0 0.912619 7.973310 5.323010 35 1 0 -2.207693 8.974849 4.140728 36 1 0 -2.744146 7.002811 8.934767 37 1 0 -1.027604 6.782018 10.475285 38 1 0 0.628839 5.770745 11.980387 39 1 0 3.191714 4.967728 8.624596 40 1 0 1.511256 5.963555 7.112525 41 1 0 1.954033 8.677376 2.399032 42 1 0 0.441156 10.847265 -0.969009 43 1 0 -1.579461 11.502634 0.394538 44 1 0 -0.929746 11.081031 4.841478 45 1 0 -0.239931 10.104676 6.146948 46 1 0 -0.486939 6.499187 3.616885 47 1 0 -2.260046 6.514194 3.627455 48 1 0 -1.377323 7.427948 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917749 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647808 4.234231 4.799737 0.000000 5 N 5.482074 3.871447 5.596475 2.847615 0.000000 6 N 5.977229 5.175228 6.189585 3.085322 1.352499 7 N 7.665704 5.320397 5.658074 4.506289 2.188582 8 N 2.551362 5.245465 7.415607 2.764322 4.375248 9 N 9.342021 12.661471 13.163118 9.005270 10.139651 10 C 7.254680 5.837802 6.174767 4.068992 2.084573 11 C 6.630364 4.014668 5.259595 3.819911 1.343563 12 C 4.117917 2.996486 5.825910 2.421320 1.449174 13 C 4.045207 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994432 5.875226 2.438847 3.849290 15 C 3.697755 3.804123 5.594919 2.960309 5.057076 16 C 1.734566 4.218179 7.165836 2.938726 4.277950 17 C 1.718386 6.332805 9.531502 4.986549 5.953618 18 C 2.540037 6.338248 8.789376 4.083306 5.355083 19 C 8.187407 11.551450 12.267003 7.976771 9.148350 20 C 3.984808 7.620143 9.490120 4.756596 6.054021 21 C 4.699679 8.700254 10.839757 6.072660 7.038575 22 C 6.072286 9.922795 11.637559 6.957050 7.940411 23 C 6.758193 10.190940 11.223477 6.760753 7.982664 24 C 6.291556 9.292022 9.926816 5.609848 7.129642 25 C 4.977352 7.977241 8.988699 4.476064 6.116087 26 C 5.273595 2.369995 3.620765 2.360584 3.012920 27 C 6.427573 3.618454 2.346091 2.654438 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668800 29 C 7.835932 3.614001 2.350057 4.948441 5.139512 30 C 6.923999 2.343793 3.605867 4.797163 4.700750 31 C 5.610640 1.356952 4.059869 3.683418 3.672585 32 H 8.042988 6.912007 6.817528 4.792458 3.126637 33 H 6.810452 3.413736 5.071599 4.312601 2.133333 34 H 4.118749 4.772469 5.744969 0.977292 3.239723 35 H 2.847546 2.278041 6.220738 3.355054 4.117340 36 H 2.453638 7.246027 10.610099 6.049418 6.881920 37 H 4.423385 8.706397 11.363878 6.572745 7.289985 38 H 6.768908 10.780683 12.683245 7.976357 8.785516 39 H 7.115221 9.734257 9.769409 5.797195 7.455016 40 H 4.919308 7.364928 7.984181 3.631911 5.624670 41 H 6.569801 4.507247 2.584567 2.261076 3.778129 42 H 8.867534 4.502978 2.590885 5.991413 6.106854 43 H 7.360233 2.554600 4.506157 5.763608 5.426954 44 H 4.183817 2.295735 6.144396 3.359279 2.073742 45 H 3.538338 3.824626 6.766955 2.722052 2.044135 46 H 4.193646 4.642431 5.468620 2.623058 5.181061 47 H 3.433554 4.388200 6.569995 3.939739 5.961106 48 H 4.592864 3.472057 4.882121 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432610 0.000000 9 N 9.149252 11.237303 7.628235 0.000000 10 C 1.317533 1.358382 5.739102 9.921148 0.000000 11 C 2.200627 1.319500 5.665800 11.311894 2.087752 12 C 2.439872 3.603095 3.364701 10.017378 3.477220 13 C 3.301292 4.419162 2.967133 9.999871 4.296950 14 C 4.615487 5.900661 2.476434 10.045383 5.733947 15 C 5.743529 6.938411 3.180584 10.374813 6.788716 16 C 4.729658 6.442603 1.300666 8.885579 5.999336 17 C 6.068931 8.068127 2.302819 7.749407 7.381069 18 C 5.264270 7.382543 1.381664 6.857068 6.567448 19 C 8.224908 10.370666 6.488142 1.157405 9.082108 20 C 5.637725 7.871340 2.467401 5.383581 6.859026 21 C 6.541333 8.786210 3.729551 4.825828 7.717251 22 C 7.255416 9.500461 4.874465 3.505107 8.323733 23 C 7.174380 9.384616 5.086546 2.591374 8.151749 24 C 6.358351 8.531328 4.254270 3.505655 7.340034 25 C 5.537548 7.735998 2.876125 4.827038 6.652783 26 C 4.022986 4.375545 4.426773 11.337370 4.657848 27 C 4.395434 4.489938 5.188276 11.514705 4.783497 28 C 5.476107 5.062862 6.534211 12.830038 5.627228 29 C 6.166148 5.513878 7.205031 13.913368 6.297124 30 C 5.907438 5.417133 6.681960 13.776643 6.201900 31 C 4.903018 4.865859 5.356559 12.553364 5.429946 32 H 2.098294 2.150995 6.361568 9.625158 1.081061 33 H 3.229553 2.145934 6.159737 12.257680 3.146797 34 H 3.250226 5.039400 1.919908 8.150980 4.393029 35 H 5.092200 6.131667 3.316635 10.936946 6.147862 36 H 6.943838 8.962678 3.345274 7.701460 8.240441 37 H 6.912043 9.107191 4.065519 5.629614 8.111019 38 H 8.083022 10.306163 5.830622 3.487293 9.118416 39 H 6.613815 8.678286 4.894425 3.488332 7.476681 40 H 5.131934 7.228424 2.532328 5.639995 6.226015 41 H 4.190984 4.563764 4.939642 10.716494 4.592847 42 H 7.111498 6.237765 8.277653 14.915636 7.120088 43 H 6.700885 6.082256 7.437734 14.683267 6.966961 44 H 3.266068 3.955196 4.073729 10.944511 4.121089 45 H 2.527306 4.182736 2.756261 9.189032 3.751299 46 H 5.641315 6.969600 3.005541 9.657321 6.671871 47 H 6.641892 7.926187 3.474342 10.554249 7.748350 48 H 6.090511 6.952428 4.187098 11.338886 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897828 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976855 2.526394 1.506939 2.481672 17 C 7.239237 4.809199 4.825269 3.916772 4.665008 18 C 6.686489 4.391022 4.274989 3.672853 4.350973 19 C 10.358493 8.947677 8.922359 8.919755 9.277957 20 C 7.391768 5.362226 5.284862 4.937154 5.489380 21 C 8.368569 6.395460 6.521927 6.142967 6.775343 22 C 9.240990 7.469331 7.586049 7.340185 7.892908 23 C 9.242371 7.658002 7.620097 7.538596 7.942930 24 C 8.367752 6.821647 6.596148 6.599914 6.886198 25 C 7.400070 5.630697 5.345054 5.240329 5.575333 26 C 3.313178 2.515603 1.525463 2.537328 2.997995 27 C 3.738930 3.583960 2.536365 3.621035 3.662653 28 C 4.396498 4.719066 3.806066 4.763652 4.651898 29 C 4.696331 5.076561 4.348409 5.118540 5.091851 30 C 4.359016 4.386289 3.844260 4.417084 4.634196 31 C 3.668919 3.103775 2.557281 3.122680 3.614921 32 H 3.131461 4.464036 5.221939 6.637959 7.639062 33 H 1.080374 2.860613 3.598101 4.874942 5.922515 34 H 4.402016 2.664047 1.930562 2.481867 3.077050 35 H 4.909901 2.738128 2.163832 1.091723 2.153310 36 H 8.162137 5.770343 5.884804 4.952558 5.661523 37 H 8.609084 6.547695 6.810605 6.305280 7.047593 38 H 10.072824 8.327290 8.545061 8.269007 8.869985 39 H 8.617755 7.278169 6.938095 7.076295 7.229294 40 H 6.859919 5.149660 4.633913 4.619292 4.804885 41 H 4.034863 3.830484 2.733434 3.865114 3.816596 42 H 5.526363 6.123515 5.431217 6.168414 6.054658 43 H 4.999477 5.062630 4.689744 5.088637 5.344959 44 H 2.720243 1.089659 2.184908 2.813066 4.225126 45 H 3.297625 1.089279 2.176735 2.737726 4.183442 46 H 6.079812 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884024 4.244481 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771728 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753900 2.487159 3.717370 1.398334 26 C 3.869692 6.254451 5.761904 10.288420 6.767349 27 C 4.877298 7.243262 6.561713 10.530336 7.377814 28 C 6.126835 8.530624 7.910377 11.865966 8.755133 29 C 6.576015 8.989338 8.553933 12.910054 9.549225 30 C 5.870151 8.219095 7.962903 12.722840 9.093085 31 C 4.531460 6.861653 6.611898 11.479220 7.764549 32 H 6.785732 7.984670 7.082802 8.880397 7.163843 33 H 5.739851 7.647304 7.230532 11.274128 8.085511 34 H 2.440579 4.189896 3.175292 7.094584 3.780700 35 H 2.120352 4.267124 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644136 2.672963 3.401452 39 H 6.184497 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686853 4.590147 2.148079 41 H 4.899745 7.145540 6.290544 9.775035 6.920306 42 H 7.639172 10.054606 9.629459 13.928015 10.619023 43 H 6.510930 8.775452 8.659522 13.611420 9.864670 44 H 3.387551 5.160652 5.010409 9.858786 6.122890 45 H 2.569597 3.956156 3.547215 8.105818 4.479164 46 H 2.769332 4.791456 4.198199 8.597416 5.102198 47 H 2.685130 4.464735 4.392201 9.448008 5.588162 48 H 3.436934 5.698747 5.407210 10.257794 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031835 9.070835 9.025834 7.925217 6.718573 27 C 8.702367 9.609283 9.365985 8.151926 7.069585 28 C 10.082469 10.990696 10.724896 9.489884 8.430600 29 C 10.839073 11.846253 11.706690 10.527059 9.387247 30 C 10.316609 11.422695 11.445182 10.360492 9.132998 31 C 8.963093 10.091952 10.173918 9.140486 7.882349 32 H 7.932079 8.370598 8.093649 7.335620 6.839883 33 H 9.088254 10.046397 10.106990 9.216730 8.168233 34 H 5.105110 5.995802 5.839288 4.726778 3.539090 35 H 6.797044 8.065450 8.393844 7.543031 6.170828 36 H 2.929233 4.246295 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263772 9.056444 8.681535 7.414566 6.433123 42 H 11.915786 12.912228 12.744281 11.544221 10.425862 43 H 11.040892 12.199060 12.305118 11.267105 10.007122 44 H 7.076799 8.229002 8.539934 7.771924 6.543435 45 H 5.409921 6.503086 6.797931 6.086204 4.904886 46 H 6.455308 7.445020 7.325360 6.172336 4.940671 47 H 6.782598 7.941491 8.097297 7.135738 5.821681 48 H 7.837350 8.942435 8.944970 7.838049 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626294 5.613446 6.430358 7.190217 7.201201 33 H 3.165560 3.688765 4.093422 4.082939 3.606018 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308998 8.318917 9.601053 10.029755 9.215692 37 H 8.331551 9.142560 10.508428 11.151115 10.504495 38 H 10.046131 10.630330 12.013493 12.839018 12.368975 39 H 8.149174 8.191928 9.477353 10.607099 10.581914 40 H 5.904971 6.139339 7.478300 8.484636 8.322830 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319640 3.649065 4.727845 5.433578 5.217388 47 H 4.007876 4.724283 5.633887 5.957077 5.405070 48 H 2.671970 3.194762 3.927381 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466808 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434594 5.023623 4.981189 0.000000 35 H 2.827907 7.126650 4.780185 3.483851 0.000000 36 H 7.860920 8.795590 8.574467 5.230544 5.211480 37 H 9.129070 8.393224 9.261704 5.632901 6.806447 38 H 11.022807 9.123311 10.880940 7.018012 8.931542 39 H 9.437716 7.382112 9.493388 5.012810 8.081812 40 H 7.130748 6.479269 7.590616 2.756781 5.632942 41 H 3.363415 5.279260 4.251948 3.182751 4.521278 42 H 3.383811 7.968578 4.847286 6.933355 6.052418 43 H 2.132497 7.986987 4.103280 6.554115 4.562708 44 H 2.800022 5.158785 2.677942 3.644738 2.561289 45 H 4.098952 4.602365 3.784036 2.559291 3.028781 46 H 4.242227 7.415052 6.259017 2.653801 3.060115 47 H 4.428845 8.596128 6.840322 3.881975 2.514163 48 H 3.069509 7.887967 5.750348 3.754789 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744372 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815237 10.099852 7.351938 5.456912 42 H 11.091022 12.233371 13.910181 11.583254 9.502995 43 H 9.723189 11.144963 13.113467 11.541358 9.239332 44 H 6.056315 7.087374 9.032848 8.286790 6.107757 45 H 4.864627 5.513164 7.318929 6.656061 4.598681 46 H 5.799008 6.885489 8.468988 6.399611 4.061918 47 H 5.351697 6.963003 8.869602 7.555439 5.164458 48 H 6.691907 8.110869 9.929656 8.105706 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974594 4.513884 0.000000 45 H 4.571383 7.186945 6.069502 1.770132 0.000000 46 H 3.490848 6.387297 6.050752 4.763296 4.411551 47 H 4.893551 6.870188 5.983267 4.909129 4.829106 48 H 3.557949 5.131629 4.544970 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515369836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000008 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3285 3004. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000703 0.000000264 2 9 0.000000342 0.000001090 0.000000670 3 9 -0.000000431 0.000000431 -0.000000017 4 8 -0.000000183 0.000000058 -0.000000106 5 7 0.000000765 -0.000000181 0.000000348 6 7 0.000000677 -0.000000604 0.000000227 7 7 0.000000937 -0.000000550 0.000000444 8 7 -0.000000081 -0.000000056 -0.000000018 9 7 -0.000000440 -0.000002139 -0.000001090 10 6 0.000000892 -0.000000737 0.000000325 11 6 0.000001102 -0.000000008 0.000000477 12 6 0.000000462 0.000000215 0.000000426 13 6 0.000000170 0.000000237 0.000000135 14 6 -0.000000254 0.000000590 0.000000145 15 6 -0.000000521 0.000000853 -0.000000052 16 6 -0.000000348 0.000000537 0.000000055 17 6 -0.000000128 0.000000252 0.000000078 18 6 -0.000000139 -0.000000023 -0.000000283 19 6 -0.000000504 -0.000001694 -0.000001053 20 6 -0.000000226 -0.000000525 -0.000000268 21 6 -0.000000110 -0.000000660 -0.000000350 22 6 -0.000000097 -0.000001117 -0.000000528 23 6 -0.000000318 -0.000001371 -0.000000743 24 6 -0.000000448 -0.000001212 -0.000000682 25 6 -0.000000459 -0.000000752 -0.000000586 26 6 -0.000000024 0.000000571 0.000000266 27 6 -0.000000152 0.000000397 -0.000000005 28 6 -0.000000081 0.000000555 0.000000035 29 6 -0.000000079 0.000000953 0.000000416 30 6 0.000000155 0.000001140 0.000000498 31 6 0.000000134 0.000000968 0.000000484 32 1 0.000000975 -0.000001137 0.000000183 33 1 0.000000904 0.000000158 0.000000675 34 1 -0.000000180 -0.000000169 -0.000000145 35 1 -0.000000019 0.000000915 0.000000334 36 1 -0.000000040 0.000000245 0.000000057 37 1 0.000000069 -0.000000509 -0.000000178 38 1 -0.000000048 -0.000001237 -0.000000525 39 1 -0.000000668 -0.000001341 -0.000000931 40 1 -0.000000556 -0.000000605 -0.000000591 41 1 -0.000000282 0.000000070 -0.000000144 42 1 -0.000000051 0.000001104 0.000000394 43 1 0.000000294 0.000001422 0.000000734 44 1 0.000000621 0.000000474 0.000000594 45 1 0.000000532 0.000000042 0.000000375 46 1 -0.000000780 0.000000546 -0.000000272 47 1 -0.000000779 0.000001050 -0.000000068 48 1 -0.000000644 0.000001053 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000031 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -6.14D-11 DEPred=-4.35D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.45639980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 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 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.391909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926413 6.673669 2 9 0 -1.989184 10.819264 2.821696 3 9 0 2.367804 9.375954 -0.054690 4 8 0 1.084455 8.418371 4.470078 5 7 0 1.125838 11.197548 5.089225 6 7 0 2.143365 10.918520 5.935414 7 7 0 2.702027 12.623207 4.566717 8 7 0 -0.492368 7.381520 6.489989 9 7 0 3.769352 4.254712 11.990060 10 6 0 3.060321 11.796696 5.583431 11 6 0 1.480105 12.213168 4.284132 12 6 0 -0.101807 10.427951 5.115953 13 6 0 -0.055074 9.191353 4.179759 14 6 0 -1.351212 8.339298 4.373915 15 6 0 -1.369024 7.117981 3.443992 16 6 0 -1.478382 7.879588 5.803376 17 6 0 -2.193871 7.228634 8.034169 18 6 0 -0.874555 7.012707 7.765492 19 6 0 2.985412 4.722501 11.278584 20 6 0 0.121003 6.429783 8.682258 21 6 0 -0.114487 6.371300 10.060172 22 6 0 0.818205 5.809994 10.914140 23 6 0 2.013892 5.301830 10.397225 24 6 0 2.264422 5.361867 9.023747 25 6 0 1.322476 5.922349 8.177964 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179049 9.294856 1.966307 28 6 0 1.283536 9.734259 0.658465 29 6 0 0.320776 10.524760 0.057937 30 6 0 -0.791021 10.885649 0.808398 31 6 0 -0.892833 10.445734 2.114724 32 1 0 4.018913 11.848083 6.080577 33 1 0 0.824964 12.618492 3.526695 34 1 0 0.912618 7.973316 5.323013 35 1 0 -2.207694 8.974843 4.140724 36 1 0 -2.744140 7.002829 8.934775 37 1 0 -1.027585 6.782045 10.475288 38 1 0 0.628858 5.770764 11.980387 39 1 0 3.191699 4.967693 8.624583 40 1 0 1.511241 5.963529 7.112516 41 1 0 1.954035 8.677383 2.399037 42 1 0 0.441158 10.847258 -0.969012 43 1 0 -1.579465 11.502623 0.394530 44 1 0 -0.929753 11.081037 4.841468 45 1 0 -0.239945 10.104685 6.146945 46 1 0 -0.486929 6.499188 3.616892 47 1 0 -2.260036 6.514188 3.627456 48 1 0 -1.377312 7.427943 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647805 4.234231 4.799738 0.000000 5 N 5.482061 3.871453 5.596477 2.847610 0.000000 6 N 5.977207 5.175234 6.189607 3.085327 1.352499 7 N 7.665691 5.320410 5.658070 4.506276 2.188582 8 N 2.551362 5.245467 7.415604 2.764322 4.375249 9 N 9.342020 12.661476 13.163110 9.005268 10.139658 10 C 7.254660 5.837813 6.174786 4.068990 2.084573 11 C 6.630357 4.014679 5.259579 3.819895 1.343563 12 C 4.117907 2.996486 5.825910 2.421319 1.449174 13 C 4.045202 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875226 2.438847 3.849290 15 C 3.697764 3.804123 5.594918 2.960309 5.057074 16 C 1.734565 4.218178 7.165836 2.938726 4.277947 17 C 1.718386 6.332803 9.531501 4.986546 5.953608 18 C 2.540037 6.338249 8.789373 4.083303 5.355079 19 C 8.187407 11.551454 12.266996 7.976769 9.148356 20 C 3.984808 7.620146 9.490116 4.756593 6.054021 21 C 4.699680 8.700253 10.839749 6.072653 7.038564 22 C 6.072287 9.922796 11.637550 6.957043 7.940404 23 C 6.758193 10.190944 11.223470 6.760751 7.982669 24 C 6.291555 9.292028 9.926813 5.609852 7.129657 25 C 4.977351 7.977247 8.988698 4.476069 6.116102 26 C 5.273592 2.369995 3.620765 2.360584 3.012923 27 C 6.427572 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037275 4.668803 29 C 7.835931 3.614001 2.350057 4.948441 5.139516 30 C 6.923997 2.343793 3.605867 4.797163 4.700756 31 C 5.610637 1.356952 4.059869 3.683418 3.672590 32 H 8.042964 6.912019 6.817557 4.792459 3.126637 33 H 6.810452 3.413748 5.071561 4.312577 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239721 35 H 2.847547 2.278041 6.220737 3.355054 4.117342 36 H 2.453638 7.246024 10.610098 6.049414 6.881907 37 H 4.423387 8.706393 11.363868 6.572734 7.289964 38 H 6.768909 10.780682 12.683233 7.976348 8.785504 39 H 7.115220 9.734266 9.769409 5.797203 7.455041 40 H 4.919306 7.364936 7.984184 3.631924 5.624695 41 H 6.569800 4.507247 2.584567 2.261077 3.778128 42 H 8.867533 4.502978 2.590885 5.991413 6.106859 43 H 7.360231 2.554600 4.506157 5.763608 5.426960 44 H 4.183812 2.295735 6.144393 3.359279 2.073744 45 H 3.538323 3.824623 6.766956 2.722053 2.044134 46 H 4.193653 4.642431 5.468619 2.623059 5.181059 47 H 3.433568 4.388199 6.569993 3.939740 5.961105 48 H 4.592872 3.472057 4.882119 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432606 0.000000 9 N 9.149258 11.237300 7.628234 0.000000 10 C 1.317533 1.358382 5.739097 9.921147 0.000000 11 C 2.200627 1.319500 5.665799 11.311896 2.087752 12 C 2.439872 3.603095 3.364708 10.017390 3.477220 13 C 3.301298 4.419159 2.967134 9.999873 4.296952 14 C 4.615488 5.900660 2.476433 10.045381 5.733948 15 C 5.743532 6.938407 3.180578 10.374801 6.788717 16 C 4.729651 6.442598 1.300667 8.885578 5.999328 17 C 6.068909 8.068114 2.302819 7.749407 7.381047 18 C 5.264257 7.382534 1.381664 6.857068 6.567434 19 C 8.224912 10.370662 6.488141 1.157405 9.082105 20 C 5.637718 7.871332 2.467401 5.383580 6.859015 21 C 6.541310 8.786190 3.729550 4.825828 7.717224 22 C 7.255399 9.500444 4.874464 3.505107 8.323710 23 C 7.174381 9.384611 5.086545 2.591374 8.151744 24 C 6.358369 8.531335 4.254270 3.505655 7.340045 25 C 5.537564 7.736004 2.876125 4.827038 6.652793 26 C 4.022999 4.375546 4.426773 11.337370 4.657859 27 C 4.395452 4.489935 5.188275 11.514701 4.783511 28 C 5.476127 5.062862 6.534210 12.830033 5.627246 29 C 6.166166 5.513885 7.205030 13.913366 6.297143 30 C 5.907452 5.417144 6.681961 13.776643 6.201918 31 C 4.903030 4.865868 5.356560 12.553366 5.429959 32 H 2.098294 2.150995 6.361561 9.625152 1.081061 33 H 3.229553 2.145934 6.159737 12.257683 3.146797 34 H 3.250231 5.039390 1.919907 8.150979 4.393027 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943811 8.962662 3.345273 7.701460 8.240415 37 H 6.912005 9.107162 4.065518 5.629614 8.110979 38 H 8.082996 10.306139 5.830621 3.487293 9.118384 39 H 6.613848 8.678303 4.894425 3.488332 7.476707 40 H 5.131967 7.228442 2.532328 5.639996 6.226041 41 H 4.191003 4.563754 4.939640 10.716488 4.592858 42 H 7.111517 6.237773 8.277652 14.915632 7.120109 43 H 6.700898 6.082271 7.437735 14.683268 6.966978 44 H 3.266065 3.955200 4.073740 10.944526 4.121089 45 H 2.527299 4.182735 2.756270 9.189050 3.751294 46 H 5.641320 6.969592 3.005533 9.657305 6.671870 47 H 6.641894 7.926184 3.474336 10.554236 7.748350 48 H 6.090516 6.952424 4.187092 11.338873 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391022 1.551714 0.000000 14 C 4.799091 2.544426 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976855 2.526393 1.506938 2.481673 17 C 7.239230 4.809194 4.825266 3.916772 4.665012 18 C 6.686485 4.391024 4.274988 3.672852 4.350971 19 C 10.358494 8.947688 8.922360 8.919753 9.277946 20 C 7.391766 5.362232 5.284862 4.937153 5.489374 21 C 8.368559 6.395458 6.521923 6.142965 6.775340 22 C 9.240982 7.469333 7.586046 7.340183 7.892903 23 C 9.242372 7.658012 7.620098 7.538594 7.942920 24 C 8.367761 6.821665 6.596154 6.599912 6.886184 25 C 7.400079 5.630715 5.345060 5.240328 5.575321 26 C 3.313172 2.515603 1.525463 2.537328 2.997994 27 C 3.738916 3.583960 2.536365 3.621035 3.662652 28 C 4.396486 4.719066 3.806066 4.763652 4.651897 29 C 4.696327 5.076561 4.348408 5.118540 5.091850 30 C 4.359019 4.386289 3.844260 4.417084 4.634196 31 C 3.668922 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221943 6.637959 7.639065 33 H 1.080374 2.860614 3.598089 4.874938 5.922504 34 H 4.402006 2.664051 1.930562 2.481865 3.077046 35 H 4.909905 2.738130 2.163833 1.091723 2.153310 36 H 8.162129 5.770337 5.884801 4.952558 5.661528 37 H 8.609066 6.547685 6.810597 6.305278 7.047593 38 H 10.072811 8.327288 8.545056 8.269005 8.869981 39 H 8.617771 7.278193 6.938105 7.076294 7.229278 40 H 6.859935 5.149685 4.633924 4.619291 4.804868 41 H 4.034844 3.830484 2.733434 3.865114 3.816594 42 H 5.526358 6.123514 5.431217 6.168413 6.054657 43 H 4.999484 5.062630 4.689744 5.088637 5.344959 44 H 2.720250 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079802 4.222640 2.784075 2.169349 1.091280 47 H 6.848229 4.710745 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288420 6.767348 27 C 4.877297 7.243260 6.561710 10.530332 7.377812 28 C 6.126835 8.530623 7.910375 11.865961 8.755130 29 C 6.576015 8.989336 8.553931 12.910051 9.549223 30 C 5.870151 8.219094 7.962902 12.722840 9.093085 31 C 4.531460 6.861652 6.611898 11.479222 7.764550 32 H 6.785724 7.984643 7.082784 8.880390 7.163827 33 H 5.739851 7.647304 7.230532 11.274130 8.085513 34 H 2.440577 4.189891 3.175289 7.094583 3.780698 35 H 2.120352 4.267125 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742030 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686851 4.590148 2.148079 41 H 4.899744 7.145538 6.290541 9.775029 6.920302 42 H 7.639171 10.054605 9.629457 13.928011 10.619021 43 H 6.510930 8.775452 8.659522 13.611422 9.864671 44 H 3.387556 5.160653 5.010416 9.858801 6.122901 45 H 2.569596 3.956148 3.547217 8.105835 4.479174 46 H 2.769332 4.791459 4.198195 8.597401 5.102189 47 H 2.685131 4.464743 4.392200 9.447996 5.588157 48 H 3.436934 5.698750 5.407207 10.257781 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025834 7.925220 6.718577 27 C 8.702360 9.609276 9.365982 8.151926 7.069587 28 C 10.082463 10.990690 10.724892 9.489884 8.430601 29 C 10.839067 11.846248 11.706687 10.527059 9.387248 30 C 10.316606 11.422693 11.445182 10.360495 9.133002 31 C 8.963090 10.091951 10.173919 9.140491 7.882353 32 H 7.932044 8.370566 8.093639 7.335631 6.839892 33 H 9.088251 10.046394 10.106992 9.216736 8.168240 34 H 5.105102 5.995797 5.839287 4.726783 3.539095 35 H 6.797045 8.065451 8.393845 7.543032 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275226 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056435 8.681530 7.414565 6.433123 42 H 11.915781 12.912223 12.744278 11.544221 10.425863 43 H 11.040891 12.199059 12.305119 11.267109 10.007125 44 H 7.076803 8.229009 8.539948 7.771944 6.543454 45 H 5.409921 6.503091 6.797947 6.086227 4.904909 46 H 6.455302 7.445011 7.325346 6.172318 4.940655 47 H 6.782598 7.941487 8.097286 7.135721 5.821665 48 H 7.837346 8.942428 8.944959 7.838035 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626309 5.613467 6.430384 7.190243 7.201223 33 H 3.165540 3.688732 4.093389 4.082915 3.606007 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037391 4.989141 5.046241 4.094207 36 H 7.308996 8.318915 9.601051 10.029753 9.215691 37 H 8.331543 9.142550 10.508419 11.151108 10.504489 38 H 10.046125 10.630321 12.013484 12.839011 12.368971 39 H 8.149180 8.191931 9.477355 10.607102 10.581919 40 H 5.904979 6.139346 7.478304 8.484641 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920364 4.975484 4.040183 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319640 3.649065 4.727845 5.433579 5.217389 47 H 4.007875 4.724282 5.633886 5.957075 5.405068 48 H 2.671968 3.194759 3.927378 4.236565 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466825 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023623 4.981175 0.000000 35 H 2.827907 7.126652 4.780191 3.483850 0.000000 36 H 7.860918 8.795556 8.574468 5.230539 5.211481 37 H 9.129065 8.393174 9.261696 5.632890 6.806448 38 H 11.022803 9.123269 10.880935 7.018004 8.931543 39 H 9.437722 7.382141 9.493399 5.012818 8.081812 40 H 7.130755 6.479297 7.590627 2.756794 5.632943 41 H 3.363415 5.279279 4.251912 3.182750 4.521277 42 H 3.383811 7.968606 4.847262 6.933354 6.052417 43 H 2.132497 7.987009 4.103279 6.554115 4.562708 44 H 2.800020 5.158783 2.677953 3.644742 2.561294 45 H 4.098950 4.602359 3.784042 2.559296 3.028780 46 H 4.242228 7.415054 6.259000 2.653796 3.060115 47 H 4.428844 8.596129 6.840315 3.881971 2.514162 48 H 3.069509 7.887973 5.750334 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221487 8.815226 10.099841 7.351941 5.456918 42 H 11.091021 12.233363 13.910174 11.583256 9.502999 43 H 9.723188 11.144959 13.113465 11.541364 9.239338 44 H 6.056313 7.087371 9.032852 8.286814 6.107781 45 H 4.864617 5.513154 7.318929 6.656091 4.598712 46 H 5.799011 6.885486 8.468980 6.399590 4.061897 47 H 5.351706 6.963009 8.869602 7.555418 5.164436 48 H 6.691912 8.110869 9.929651 8.105689 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974590 4.513881 0.000000 45 H 4.571385 7.186944 6.069500 1.770132 0.000000 46 H 3.490847 6.387298 6.050753 4.763299 4.411551 47 H 4.893549 6.870187 5.983266 4.909133 4.829106 48 H 3.557946 5.131628 4.544970 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517188300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000064 0.000000680 0.000000274 2 9 0.000000378 0.000001115 0.000000654 3 9 -0.000000351 0.000000399 -0.000000085 4 8 -0.000000121 -0.000000058 -0.000000120 5 7 0.000000707 -0.000000083 0.000000179 6 7 0.000000884 -0.000000630 0.000000406 7 7 0.000000862 -0.000000475 0.000000417 8 7 -0.000000209 0.000000057 -0.000000071 9 7 -0.000000379 -0.000002149 -0.000001050 10 6 0.000000971 -0.000000909 0.000000265 11 6 0.000000873 0.000000039 0.000000551 12 6 0.000000391 0.000000102 0.000000370 13 6 0.000000071 0.000000318 0.000000196 14 6 -0.000000141 0.000000693 0.000000140 15 6 -0.000000641 0.000000814 -0.000000063 16 6 -0.000000125 0.000000454 0.000000045 17 6 -0.000000016 0.000000257 -0.000000006 18 6 -0.000000210 -0.000000111 -0.000000024 19 6 -0.000000676 -0.000001639 -0.000001171 20 6 -0.000000252 -0.000000482 -0.000000406 21 6 -0.000000088 -0.000000729 -0.000000320 22 6 -0.000000086 -0.000001139 -0.000000570 23 6 -0.000000256 -0.000001384 -0.000000681 24 6 -0.000000509 -0.000001152 -0.000000664 25 6 -0.000000389 -0.000000739 -0.000000546 26 6 -0.000000001 0.000000585 0.000000226 27 6 -0.000000121 0.000000369 0.000000021 28 6 -0.000000226 0.000000600 0.000000128 29 6 -0.000000034 0.000000959 0.000000351 30 6 0.000000181 0.000001130 0.000000534 31 6 0.000000122 0.000000956 0.000000461 32 1 0.000001000 -0.000001142 0.000000176 33 1 0.000000965 0.000000171 0.000000736 34 1 -0.000000169 -0.000000138 -0.000000160 35 1 -0.000000024 0.000000960 0.000000367 36 1 -0.000000047 0.000000253 0.000000058 37 1 0.000000055 -0.000000523 -0.000000148 38 1 -0.000000071 -0.000001233 -0.000000537 39 1 -0.000000651 -0.000001333 -0.000000954 40 1 -0.000000520 -0.000000620 -0.000000580 41 1 -0.000000302 0.000000089 -0.000000149 42 1 -0.000000059 0.000001106 0.000000405 43 1 0.000000275 0.000001430 0.000000743 44 1 0.000000648 0.000000458 0.000000575 45 1 0.000000504 0.000000060 0.000000366 46 1 -0.000000756 0.000000555 -0.000000264 47 1 -0.000000754 0.000001047 -0.000000072 48 1 -0.000000642 0.000001012 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002149 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000045 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 2.96D-11 DEPred=-5.39D-12 R=-5.48D+00 Trust test=-5.48D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.85129508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 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0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.827680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978093 7.926394 6.673661 2 9 0 -1.989170 10.819278 2.821710 3 9 0 2.367796 9.375946 -0.054698 4 8 0 1.084456 8.418351 4.470070 5 7 0 1.125852 11.197541 5.089217 6 7 0 2.143406 10.918496 5.935367 7 7 0 2.702015 12.623226 4.566702 8 7 0 -0.492368 7.381521 6.489993 9 7 0 3.769348 4.254734 11.990080 10 6 0 3.060346 11.796687 5.583380 11 6 0 1.480086 12.213187 4.284143 12 6 0 -0.101790 10.427939 5.115959 13 6 0 -0.055069 9.191345 4.179759 14 6 0 -1.351212 8.339300 4.373917 15 6 0 -1.369039 7.117985 3.443989 16 6 0 -1.478382 7.879584 5.803376 17 6 0 -2.193878 7.228615 8.034162 18 6 0 -0.874559 7.012699 7.765492 19 6 0 2.985408 4.722517 11.278601 20 6 0 0.120999 6.429781 8.682262 21 6 0 -0.114508 6.371271 10.060172 22 6 0 0.818183 5.809971 10.914144 23 6 0 2.013888 5.301840 10.397238 24 6 0 2.264435 5.361904 9.023764 25 6 0 1.322489 5.922380 8.177977 26 6 0 0.069888 9.649340 2.730048 27 6 0 1.179048 9.294849 1.966303 28 6 0 1.283533 9.734256 0.658463 29 6 0 0.320777 10.524767 0.057941 30 6 0 -0.791015 10.885661 0.808408 31 6 0 -0.892825 10.445742 2.114732 32 1 0 4.018953 11.848065 6.080497 33 1 0 0.824920 12.618530 3.526739 34 1 0 0.912621 7.973302 5.323008 35 1 0 -2.207690 8.974853 4.140732 36 1 0 -2.744150 7.002803 8.934764 37 1 0 -1.027621 6.781990 10.475283 38 1 0 0.628822 5.770721 11.980387 39 1 0 3.191726 4.967755 8.624606 40 1 0 1.511268 5.963579 7.112532 41 1 0 1.954031 8.677368 2.399028 42 1 0 0.441157 10.847268 -0.969007 43 1 0 -1.579456 11.502642 0.394545 44 1 0 -0.929740 11.081024 4.841486 45 1 0 -0.239916 10.104669 6.146952 46 1 0 -0.486947 6.499186 3.616883 47 1 0 -2.260054 6.514199 3.627455 48 1 0 -1.377329 7.427952 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917751 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647810 4.234232 4.799737 0.000000 5 N 5.482083 3.871438 5.596472 2.847622 0.000000 6 N 5.977249 5.175219 6.189563 3.085319 1.352499 7 N 7.665712 5.320380 5.658080 4.506307 2.188582 8 N 2.551362 5.245464 7.415609 2.764323 4.375251 9 N 9.342021 12.661468 13.163124 9.005271 10.139652 10 C 7.254698 5.837788 6.174750 4.068999 2.084573 11 C 6.630366 4.014652 5.259611 3.819931 1.343563 12 C 4.117922 2.996486 5.825911 2.421321 1.449174 13 C 4.045209 2.869706 4.882108 1.407237 2.499302 14 C 2.847114 2.994433 5.875227 2.438846 3.849291 15 C 3.697751 3.804124 5.594920 2.960309 5.057077 16 C 1.734566 4.218180 7.165837 2.938727 4.277954 17 C 1.718386 6.332806 9.531504 4.986552 5.953628 18 C 2.540037 6.338248 8.789379 4.083308 5.355090 19 C 8.187407 11.551447 12.267009 7.976773 9.148353 20 C 3.984808 7.620142 9.490124 4.756598 6.054027 21 C 4.699679 8.700256 10.839765 6.072668 7.038591 22 C 6.072286 9.922796 11.637567 6.957057 7.940425 23 C 6.758193 10.190938 11.223482 6.760755 7.982668 24 C 6.291557 9.292016 9.926817 5.609844 7.129635 25 C 4.977353 7.977236 8.988700 4.476059 6.116080 26 C 5.273596 2.369995 3.620765 2.360584 3.012916 27 C 6.427574 3.618454 2.346091 2.654438 3.657275 28 C 7.590286 4.070319 1.346332 4.037274 4.668795 29 C 7.835932 3.614001 2.350057 4.948441 5.139504 30 C 6.924000 2.343793 3.605867 4.797163 4.700742 31 C 5.610641 1.356952 4.059869 3.683418 3.672577 32 H 8.043010 6.911993 6.817501 4.792462 3.126637 33 H 6.810445 3.413718 5.071638 4.312625 2.133332 34 H 4.118752 4.772469 5.744969 0.977292 3.239729 35 H 2.847546 2.278042 6.220738 3.355053 4.117337 36 H 2.453637 7.246027 10.610101 6.049421 6.881931 37 H 4.423385 8.706403 11.363889 6.572757 7.290010 38 H 6.768907 10.780686 12.683255 7.976366 8.785536 39 H 7.115222 9.734249 9.769408 5.797186 7.455001 40 H 4.919310 7.364920 7.984177 3.631898 5.624652 41 H 6.569802 4.507247 2.584566 2.261076 3.778130 42 H 8.867534 4.502978 2.590885 5.991412 6.106846 43 H 7.360233 2.554600 4.506157 5.763608 5.426943 44 H 4.183815 2.295735 6.144400 3.359280 2.073741 45 H 3.538350 3.824630 6.766954 2.722051 2.044136 46 H 4.193641 4.642432 5.468621 2.623057 5.181064 47 H 3.433547 4.388201 6.569996 3.939738 5.961107 48 H 4.592860 3.472058 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445797 6.432620 0.000000 9 N 9.149260 11.237322 7.628235 0.000000 10 C 1.317533 1.358382 5.739113 9.921167 0.000000 11 C 2.200627 1.319500 5.665805 11.311903 2.087752 12 C 2.439874 3.603094 3.364697 10.017370 3.477220 13 C 3.301288 4.419167 2.967132 9.999870 4.296949 14 C 4.615489 5.900664 2.476435 10.045384 5.733949 15 C 5.743528 6.938417 3.180588 10.374820 6.788718 16 C 4.729668 6.442609 1.300666 8.885579 5.999346 17 C 6.068954 8.068140 2.302819 7.749408 7.381090 18 C 5.264287 7.382557 1.381665 6.857068 6.567468 19 C 8.224917 10.370684 6.488142 1.157405 9.082127 20 C 5.637741 7.871355 2.467402 5.383580 6.859046 21 C 6.541364 8.786237 3.729552 4.825828 7.717286 22 C 7.255443 9.500488 4.874466 3.505107 8.323768 23 C 7.174391 9.384634 5.086546 2.591373 8.151769 24 C 6.358346 8.531335 4.254270 3.505655 7.340038 25 C 5.537543 7.736002 2.876124 4.827037 6.652786 26 C 4.022972 4.375544 4.426774 11.337371 4.657837 27 C 4.395416 4.489944 5.188278 11.514708 4.783484 28 C 5.476087 5.062862 6.534213 12.830042 5.627210 29 C 6.166128 5.513868 7.205032 13.913371 6.297102 30 C 5.907420 5.417117 6.681961 13.776643 6.201879 31 C 4.903004 4.865847 5.356559 12.553363 5.429930 32 H 2.098294 2.150995 6.361582 9.625183 1.081061 33 H 3.229553 2.145934 6.159739 12.257687 3.146797 34 H 3.250228 5.039417 1.919910 8.150981 4.393039 35 H 5.092200 6.131662 3.316635 10.936945 6.147861 36 H 6.943864 8.962691 3.345274 7.701461 8.240466 37 H 6.912086 9.107225 4.065522 5.629613 8.111065 38 H 8.083058 10.306196 5.830624 3.487293 9.118458 39 H 6.613795 8.678285 4.894424 3.488332 7.476672 40 H 5.131912 7.228418 2.532326 5.639995 6.226002 41 H 4.190968 4.563779 4.939645 10.716499 4.592840 42 H 7.111477 6.237754 8.277654 14.915639 7.120065 43 H 6.700868 6.082235 7.437734 14.683266 6.966938 44 H 3.266071 3.955191 4.073720 10.944499 4.121088 45 H 2.527312 4.182735 2.756256 9.189019 3.751303 46 H 5.641314 6.969612 3.005546 9.657330 6.671875 47 H 6.641893 7.926192 3.474346 10.554257 7.748353 48 H 6.090505 6.952431 4.187101 11.338893 6.994790 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391036 1.551714 0.000000 14 C 4.799095 2.544424 1.563223 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462666 2.976854 2.526394 1.506939 2.481672 17 C 7.239242 4.809202 4.825270 3.916772 4.665007 18 C 6.686495 4.391021 4.274990 3.672853 4.350975 19 C 10.358502 8.947669 8.922358 8.919756 9.277964 20 C 7.391776 5.362222 5.284862 4.937155 5.489384 21 C 8.368585 6.395464 6.521932 6.142969 6.775345 22 C 9.241006 7.469333 7.586052 7.340187 7.892912 23 C 9.242380 7.657995 7.620096 7.538597 7.942937 24 C 8.367753 6.821633 6.596142 6.599914 6.886207 25 C 7.400070 5.630683 5.345048 5.240329 5.575341 26 C 3.313183 2.515603 1.525463 2.537329 2.997995 27 C 3.738944 3.583960 2.536365 3.621035 3.662654 28 C 4.396509 4.719066 3.806066 4.763653 4.651899 29 C 4.696333 5.076561 4.348409 5.118541 5.091852 30 C 4.359009 4.386289 3.844260 4.417084 4.634197 31 C 3.668912 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221937 6.637961 7.639063 33 H 1.080374 2.860612 3.598113 4.874943 5.922524 34 H 4.402032 2.664046 1.930562 2.481867 3.077052 35 H 4.909895 2.738128 2.163832 1.091723 2.153310 36 H 8.162141 5.770347 5.884806 4.952558 5.661520 37 H 8.609106 6.547707 6.810614 6.305283 7.047592 38 H 10.072844 8.327296 8.545067 8.269010 8.869987 39 H 8.617749 7.278149 6.938086 7.076295 7.229305 40 H 6.859910 5.149638 4.633901 4.619292 4.804897 41 H 4.034885 3.830484 2.733434 3.865114 3.816597 42 H 5.526364 6.123515 5.431217 6.168414 6.054659 43 H 4.999464 5.062630 4.689744 5.088637 5.344960 44 H 2.720237 1.089659 2.184907 2.813061 4.225122 45 H 3.297622 1.089279 2.176735 2.737729 4.183444 46 H 6.079825 4.222639 2.784074 2.169349 1.091280 47 H 6.848237 4.710744 3.511995 2.171219 1.091845 48 H 5.884029 4.244480 2.834344 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027133 2.500932 3.716509 1.399115 22 C 5.973061 4.402199 3.771729 2.451988 2.418993 23 C 6.320149 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933607 3.763197 2.452123 2.418947 25 C 4.161040 3.753901 2.487159 3.717370 1.398334 26 C 3.869693 6.254453 5.761906 10.288421 6.767350 27 C 4.877298 7.243264 6.561715 10.530339 7.377817 28 C 6.126836 8.530625 7.910379 11.865969 8.755135 29 C 6.576016 8.989338 8.553934 12.910057 9.549227 30 C 5.870152 8.219096 7.962904 12.722840 9.093086 31 C 4.531461 6.861654 6.611899 11.479219 7.764550 32 H 6.785745 7.984698 7.082826 8.880424 7.163870 33 H 5.739850 7.647300 7.230532 11.274134 8.085514 34 H 2.440580 4.189899 3.175295 7.094585 3.780702 35 H 2.120352 4.267123 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820229 2.742025 2.723898 4.581610 2.158310 38 H 6.858796 5.066141 4.644136 2.672963 3.401452 39 H 6.184496 5.870676 4.631905 2.673275 3.401501 40 H 3.784571 4.022167 2.686853 4.590147 2.148079 41 H 4.899746 7.145542 6.290547 9.775040 6.920310 42 H 7.639172 10.054607 9.629460 13.928018 10.619025 43 H 6.510931 8.775453 8.659522 13.611419 9.864670 44 H 3.387544 5.160647 5.010401 9.858774 6.122881 45 H 2.569600 3.956162 3.547213 8.105806 4.479158 46 H 2.769332 4.791455 4.198202 8.597425 5.102203 47 H 2.685129 4.464732 4.392203 9.448016 5.588167 48 H 3.436934 5.698745 5.407212 10.257800 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410212 2.784523 2.405872 1.384468 0.000000 26 C 8.031840 9.070839 9.025835 7.925214 6.718569 27 C 8.702374 9.609290 9.365988 8.151925 7.069584 28 C 10.082476 10.990703 10.724899 9.489884 8.430599 29 C 10.839078 11.846259 11.706692 10.527058 9.387245 30 C 10.316613 11.422699 11.445182 10.360490 9.132995 31 C 8.963097 10.091956 10.173918 9.140483 7.882345 32 H 7.932124 8.370642 8.093676 7.335628 6.839889 33 H 9.088262 10.046406 10.106995 9.216730 8.168232 34 H 5.105117 5.995808 5.839290 4.726775 3.539085 35 H 6.797045 8.065451 8.393844 7.543030 6.170827 36 H 2.929230 4.246294 5.260326 5.271280 4.275231 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263780 9.056452 8.681540 7.414566 6.433122 42 H 11.915792 12.912234 12.744284 11.544221 10.425861 43 H 11.040896 12.199063 12.305118 11.267102 10.007118 44 H 7.076797 8.228998 8.539923 7.771907 6.543418 45 H 5.409924 6.503086 6.797921 6.086185 4.904866 46 H 6.455311 7.445025 7.325368 6.172348 4.940682 47 H 6.782598 7.941493 8.097305 7.135750 5.821693 48 H 7.837352 8.942438 8.944976 7.838057 6.554911 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626280 5.613428 6.430332 7.190189 7.201177 33 H 3.165577 3.688797 4.093455 4.082959 3.606023 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762666 4.037392 4.989141 5.046241 4.094208 36 H 7.309000 8.318919 9.601054 10.029755 9.215693 37 H 8.331560 9.142570 10.508438 11.151124 10.504503 38 H 10.046137 10.630339 12.013502 12.839025 12.368980 39 H 8.149167 8.191923 9.477350 10.607095 10.581908 40 H 5.904963 6.139333 7.478294 8.484631 8.322823 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987993 4.920371 4.975491 4.040190 45 H 3.461002 4.488551 5.708031 6.129185 5.423441 46 H 3.319641 3.649066 4.727846 5.433580 5.217390 47 H 4.007877 4.724284 5.633888 5.957077 5.405070 48 H 2.671971 3.194762 3.927381 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466790 0.000000 33 H 3.108926 4.161388 0.000000 34 H 4.434594 5.023632 4.981206 0.000000 35 H 2.827907 7.126649 4.780177 3.483851 0.000000 36 H 7.860921 8.795622 8.574461 5.230547 5.211480 37 H 9.129078 8.393281 9.261715 5.632912 6.806449 38 H 11.022812 9.123366 10.880952 7.018020 8.931543 39 H 9.437709 7.382104 9.493386 5.012801 8.081810 40 H 7.130740 6.479256 7.590610 2.756767 5.632941 41 H 3.363415 5.279246 4.251985 3.182751 4.521278 42 H 3.383811 7.968546 4.847306 6.933355 6.052418 43 H 2.132497 7.986961 4.103274 6.554116 4.562709 44 H 2.800024 5.158785 2.677931 3.644735 2.561283 45 H 4.098953 4.602370 3.784031 2.559287 3.028785 46 H 4.242228 7.415055 6.259033 2.653803 3.060115 47 H 4.428846 8.596131 6.840326 3.881977 2.514162 48 H 3.069510 7.887961 5.750359 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708587 2.455974 0.000000 39 H 6.282694 4.951701 4.298197 0.000000 40 H 4.744376 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815249 10.099863 7.351934 5.456905 42 H 11.091022 12.233379 13.910189 11.583251 9.502991 43 H 9.723189 11.144970 13.113472 11.541352 9.239326 44 H 6.056310 7.087379 9.032848 8.286768 6.107734 45 H 4.864633 5.513177 7.318933 6.656036 4.598654 46 H 5.799005 6.885489 8.468991 6.399625 4.061933 47 H 5.351693 6.962999 8.869602 7.555455 5.164476 48 H 6.691905 8.110869 9.929658 8.105716 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478761 5.974599 4.513887 0.000000 45 H 4.571381 7.186945 6.069504 1.770132 0.000000 46 H 3.490848 6.387298 6.050753 4.763293 4.411551 47 H 4.893551 6.870189 5.983267 4.909124 4.829109 48 H 3.557949 5.131630 4.544971 4.417822 4.745006 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512163630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2429 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1721 1454. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000129 0.000000725 0.000000203 2 9 0.000000303 0.000001095 0.000000685 3 9 -0.000000477 0.000000451 -0.000000001 4 8 -0.000000247 0.000000078 -0.000000045 5 7 0.000000569 -0.000000381 0.000000625 6 7 0.000000493 -0.000000448 -0.000000047 7 7 0.000001300 -0.000000581 0.000000499 8 7 -0.000000125 -0.000000085 -0.000000096 9 7 -0.000000529 -0.000002108 -0.000001165 10 6 0.000000911 -0.000000604 0.000000361 11 6 0.000001073 -0.000000191 0.000000533 12 6 0.000000523 0.000000277 0.000000430 13 6 0.000000175 0.000000401 0.000000102 14 6 -0.000000230 0.000000500 0.000000181 15 6 -0.000000491 0.000000851 -0.000000070 16 6 -0.000000420 0.000000576 0.000000099 17 6 -0.000000155 0.000000249 0.000000139 18 6 -0.000000111 0.000000011 -0.000000366 19 6 -0.000000276 -0.000001794 -0.000000868 20 6 -0.000000195 -0.000000555 -0.000000260 21 6 -0.000000085 -0.000000650 -0.000000326 22 6 -0.000000125 -0.000001100 -0.000000529 23 6 -0.000000441 -0.000001319 -0.000000764 24 6 -0.000000492 -0.000001188 -0.000000787 25 6 -0.000000454 -0.000000789 -0.000000588 26 6 -0.000000012 0.000000509 0.000000228 27 6 -0.000000276 0.000000421 0.000000089 28 6 -0.000000004 0.000000522 0.000000001 29 6 -0.000000072 0.000000961 0.000000401 30 6 0.000000116 0.000001141 0.000000527 31 6 0.000000262 0.000000872 0.000000524 32 1 0.000000974 -0.000001112 0.000000185 33 1 0.000000850 0.000000211 0.000000546 34 1 -0.000000144 -0.000000148 -0.000000160 35 1 -0.000000029 0.000000909 0.000000329 36 1 -0.000000039 0.000000229 0.000000083 37 1 0.000000055 -0.000000462 -0.000000180 38 1 -0.000000030 -0.000001217 -0.000000525 39 1 -0.000000660 -0.000001378 -0.000000932 40 1 -0.000000570 -0.000000614 -0.000000597 41 1 -0.000000274 0.000000091 -0.000000142 42 1 -0.000000049 0.000001108 0.000000383 43 1 0.000000276 0.000001423 0.000000717 44 1 0.000000651 0.000000470 0.000000633 45 1 0.000000584 0.000000002 0.000000285 46 1 -0.000000815 0.000000564 -0.000000287 47 1 -0.000000784 0.000001038 -0.000000067 48 1 -0.000000635 0.000001039 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000073 Search for a local minimum. Step number 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= 1.00D-11 DEPred=-1.83D-11 R=-5.47D-01 Trust test=-5.47D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.23725286D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35034 0.64966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 -0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 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-0.83632 D7 -2.93516 -0.00000 0.00001 0.00000 0.00001 -2.93515 D8 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D9 3.11826 0.00000 -0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03452 -0.00000 0.00000 -0.00000 0.00000 0.03453 D14 -1.55918 -0.00000 -0.00002 0.00000 -0.00002 -1.55920 D15 2.58166 -0.00000 -0.00002 0.00000 -0.00002 2.58164 D16 0.54204 -0.00000 -0.00002 0.00000 -0.00002 0.54202 D17 1.55275 -0.00000 -0.00002 0.00000 -0.00002 1.55273 D18 -0.58960 -0.00000 -0.00002 0.00000 -0.00002 -0.58962 D19 -2.62922 -0.00000 -0.00002 0.00000 -0.00002 -2.62924 D20 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D22 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 0.00000 -0.00000 0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.607247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926408 6.673666 2 9 0 -1.989179 10.819269 2.821701 3 9 0 2.367801 9.375952 -0.054693 4 8 0 1.084456 8.418364 4.470075 5 7 0 1.125842 11.197546 5.089221 6 7 0 2.143380 10.918513 5.935396 7 7 0 2.702022 12.623214 4.566709 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769349 4.254718 11.990067 10 6 0 3.060330 11.796694 5.583410 11 6 0 1.480097 12.213175 4.284135 12 6 0 -0.101801 10.427947 5.115955 13 6 0 -0.055072 9.191350 4.179759 14 6 0 -1.351211 8.339298 4.373916 15 6 0 -1.369028 7.117982 3.443991 16 6 0 -1.478382 7.879587 5.803376 17 6 0 -2.193873 7.228628 8.034167 18 6 0 -0.874556 7.012704 7.765492 19 6 0 2.985410 4.722506 11.278590 20 6 0 0.121001 6.429782 8.682260 21 6 0 -0.114495 6.371290 10.060172 22 6 0 0.818197 5.809986 10.914142 23 6 0 2.013890 5.301833 10.397230 24 6 0 2.264426 5.361879 9.023754 25 6 0 1.322480 5.922359 8.177969 26 6 0 0.069885 9.649342 2.730047 27 6 0 1.179049 9.294854 1.966306 28 6 0 1.283536 9.734258 0.658464 29 6 0 0.320776 10.524763 0.057939 30 6 0 -0.791019 10.885654 0.808402 31 6 0 -0.892830 10.445737 2.114727 32 1 0 4.018928 11.848078 6.080546 33 1 0 0.824946 12.618506 3.526710 34 1 0 0.912619 7.973311 5.323011 35 1 0 -2.207692 8.974846 4.140726 36 1 0 -2.744143 7.002822 8.934772 37 1 0 -1.027598 6.782026 10.475287 38 1 0 0.628845 5.770749 11.980387 39 1 0 3.191707 4.967713 8.624591 40 1 0 1.511250 5.963545 7.112522 41 1 0 1.954034 8.677378 2.399034 42 1 0 0.441158 10.847263 -0.969010 43 1 0 -1.579462 11.502630 0.394536 44 1 0 -0.929749 11.081031 4.841476 45 1 0 -0.239934 10.104679 6.146948 46 1 0 -0.486934 6.499186 3.616889 47 1 0 -2.260041 6.514191 3.627456 48 1 0 -1.377316 7.427945 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482067 3.871447 5.596474 2.847614 0.000000 6 N 5.977222 5.175228 6.189590 3.085324 1.352499 7 N 7.665697 5.320398 5.658071 4.506287 2.188582 8 N 2.551362 5.245466 7.415606 2.764323 4.375251 9 N 9.342020 12.661473 13.163116 9.005269 10.139658 10 C 7.254673 5.837803 6.174771 4.068993 2.084573 11 C 6.630359 4.014669 5.259589 3.819908 1.343563 12 C 4.117911 2.996486 5.825910 2.421320 1.449174 13 C 4.045204 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994433 5.875226 2.438847 3.849291 15 C 3.697760 3.804124 5.594919 2.960309 5.057075 16 C 1.734566 4.218178 7.165836 2.938726 4.277950 17 C 1.718386 6.332803 9.531502 4.986548 5.953614 18 C 2.540037 6.338248 8.789376 4.083305 5.355084 19 C 8.187407 11.551451 12.267001 7.976771 9.148357 20 C 3.984808 7.620144 9.490120 4.756595 6.054024 21 C 4.699679 8.700254 10.839755 6.072658 7.038575 22 C 6.072286 9.922795 11.637557 6.957048 7.940412 23 C 6.758193 10.190942 11.223475 6.760753 7.982670 24 C 6.291556 9.292024 9.926815 5.609850 7.129651 25 C 4.977352 7.977243 8.988700 4.476066 6.116096 26 C 5.273593 2.369995 3.620765 2.360584 3.012920 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139511 30 C 6.923997 2.343793 3.605867 4.797163 4.700750 31 C 5.610637 1.356952 4.059869 3.683418 3.672584 32 H 8.042980 6.912009 6.817534 4.792460 3.126637 33 H 6.810447 3.413736 5.071588 4.312595 2.133332 34 H 4.118747 4.772469 5.744968 0.977292 3.239724 35 H 2.847546 2.278041 6.220737 3.355054 4.117341 36 H 2.453638 7.246024 10.610099 6.049417 6.881915 37 H 4.423386 8.706396 11.363875 6.572742 7.289981 38 H 6.768908 10.780683 12.683241 7.976354 8.785516 39 H 7.115221 9.734260 9.769410 5.797198 7.455029 40 H 4.919308 7.364930 7.984183 3.631916 5.624682 41 H 6.569801 4.507247 2.584567 2.261077 3.778129 42 H 8.867533 4.502978 2.590885 5.991413 6.106853 43 H 7.360231 2.554600 4.506157 5.763608 5.426953 44 H 4.183810 2.295735 6.144396 3.359279 2.073743 45 H 3.538332 3.824626 6.766955 2.722052 2.044135 46 H 4.193650 4.642432 5.468621 2.623059 5.181061 47 H 3.433562 4.388200 6.569994 3.939739 5.961106 48 H 4.592868 3.472058 4.882120 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432613 0.000000 9 N 9.149261 11.237311 7.628235 0.000000 10 C 1.317533 1.358382 5.739105 9.921157 0.000000 11 C 2.200627 1.319500 5.665802 11.311901 2.087752 12 C 2.439872 3.603095 3.364705 10.017384 3.477220 13 C 3.301294 4.419162 2.967134 9.999872 4.296951 14 C 4.615489 5.900661 2.476434 10.045382 5.733948 15 C 5.743531 6.938410 3.180581 10.374807 6.788717 16 C 4.729658 6.442602 1.300667 8.885578 5.999335 17 C 6.068925 8.068123 2.302819 7.749407 7.381063 18 C 5.264269 7.382543 1.381664 6.857068 6.567448 19 C 8.224916 10.370673 6.488142 1.157405 9.082116 20 C 5.637728 7.871342 2.467401 5.383580 6.859028 21 C 6.541331 8.786208 3.729550 4.825828 7.717248 22 C 7.255416 9.500462 4.874465 3.505107 8.323733 23 C 7.174387 9.384622 5.086546 2.591374 8.151756 24 C 6.358363 8.531338 4.254270 3.505655 7.340046 25 C 5.537559 7.736006 2.876125 4.827037 6.652794 26 C 4.022989 4.375545 4.426774 11.337371 4.657850 27 C 4.395438 4.489936 5.188276 11.514704 4.783500 28 C 5.476111 5.062860 6.534211 12.830037 5.627231 29 C 6.166151 5.513877 7.205031 13.913368 6.297126 30 C 5.907440 5.417133 6.681961 13.776643 6.201902 31 C 4.903020 4.865859 5.356560 12.553365 5.429947 32 H 2.098294 2.150995 6.361571 9.625167 1.081061 33 H 3.229553 2.145934 6.159738 12.257686 3.146797 34 H 3.250231 5.039400 1.919908 8.150980 4.393032 35 H 5.092201 6.131668 3.316635 10.936946 6.147864 36 H 6.943830 8.962672 3.345273 7.701460 8.240433 37 H 6.912035 9.107185 4.065519 5.629613 8.111011 38 H 8.083020 10.306161 5.830622 3.487293 9.118412 39 H 6.613832 8.678300 4.894425 3.488332 7.476699 40 H 5.131951 7.228437 2.532327 5.639995 6.226031 41 H 4.190989 4.563762 4.939642 10.716492 4.592850 42 H 7.111501 6.237764 8.277653 14.915635 7.120091 43 H 6.700886 6.082256 7.437734 14.683268 6.966962 44 H 3.266067 3.955197 4.073732 10.944516 4.121089 45 H 2.527304 4.182735 2.756266 9.189039 3.751297 46 H 5.641318 6.969599 3.005537 9.657313 6.671872 47 H 6.641894 7.926186 3.474339 10.554242 7.748351 48 H 6.090512 6.952426 4.187095 11.338879 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976854 2.526394 1.506939 2.481673 17 C 7.239234 4.809196 4.825267 3.916772 4.665011 18 C 6.686489 4.391023 4.274989 3.672852 4.350972 19 C 10.358499 8.947682 8.922360 8.919753 9.277951 20 C 7.391771 5.362228 5.284862 4.937154 5.489377 21 C 8.368569 6.395460 6.521926 6.142966 6.775342 22 C 9.240992 7.469333 7.586048 7.340184 7.892905 23 C 9.242376 7.658006 7.620098 7.538595 7.942925 24 C 8.367761 6.821654 6.596150 6.599913 6.886191 25 C 7.400078 5.630704 5.345056 5.240328 5.575327 26 C 3.313175 2.515603 1.525463 2.537328 2.997995 27 C 3.738925 3.583960 2.536365 3.621035 3.662653 28 C 4.396493 4.719066 3.806066 4.763652 4.651898 29 C 4.696327 5.076561 4.348409 5.118540 5.091851 30 C 4.359014 4.386289 3.844260 4.417084 4.634196 31 C 3.668917 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221941 6.637960 7.639064 33 H 1.080374 2.860613 3.598097 4.874940 5.922511 34 H 4.402016 2.664049 1.930562 2.481866 3.077047 35 H 4.909902 2.738129 2.163833 1.091723 2.153310 36 H 8.162132 5.770339 5.884802 4.952558 5.661526 37 H 8.609081 6.547692 6.810603 6.305279 7.047593 38 H 10.072824 8.327290 8.545060 8.269007 8.869983 39 H 8.617766 7.278178 6.938099 7.076294 7.229286 40 H 6.859929 5.149669 4.633917 4.619291 4.804877 41 H 4.034858 3.830484 2.733434 3.865114 3.816595 42 H 5.526359 6.123514 5.431217 6.168414 6.054658 43 H 4.999476 5.062630 4.689744 5.088637 5.344960 44 H 2.720245 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737727 4.183443 46 H 6.079810 4.222639 2.784075 2.169349 1.091280 47 H 6.848232 4.710745 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288420 6.767349 27 C 4.877298 7.243261 6.561712 10.530335 7.377814 28 C 6.126835 8.530624 7.910377 11.865965 8.755132 29 C 6.576015 8.989337 8.553932 12.910054 9.549224 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861652 6.611898 11.479221 7.764550 32 H 6.785732 7.984663 7.082801 8.880406 7.163845 33 H 5.739850 7.647301 7.230532 11.274133 8.085514 34 H 2.440578 4.189894 3.175291 7.094584 3.780700 35 H 2.120352 4.267124 4.331995 9.797949 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820228 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290544 9.775033 6.920305 42 H 7.639172 10.054605 9.629458 13.928014 10.619022 43 H 6.510930 8.775451 8.659522 13.611421 9.864670 44 H 3.387551 5.160649 5.010410 9.858791 6.122893 45 H 2.569597 3.956152 3.547216 8.105824 4.479168 46 H 2.769332 4.791458 4.198197 8.597408 5.102194 47 H 2.685131 4.464740 4.392201 9.448002 5.588160 48 H 3.436934 5.698749 5.407208 10.257787 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070834 9.025834 7.925219 6.718575 27 C 8.702365 9.609281 9.365984 8.151927 7.069586 28 C 10.082468 10.990695 10.724895 9.489885 8.430601 29 C 10.839071 11.846252 11.706689 10.527059 9.387248 30 C 10.316609 11.422695 11.445182 10.360494 9.133000 31 C 8.963092 10.091952 10.173919 9.140488 7.882350 32 H 7.932075 8.370597 8.093656 7.335634 6.839895 33 H 9.088255 10.046399 10.106995 9.216736 8.168239 34 H 5.105108 5.995801 5.839288 4.726780 3.539092 35 H 6.797045 8.065451 8.393844 7.543032 6.170828 36 H 2.929234 4.246296 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263770 9.056441 8.681534 7.414566 6.433124 42 H 11.915785 12.912227 12.744280 11.544222 10.425863 43 H 11.040892 12.199060 12.305119 11.267107 10.007123 44 H 7.076800 8.229004 8.539939 7.771931 6.543441 45 H 5.409922 6.503089 6.797937 6.086212 4.904894 46 H 6.455305 7.445015 7.325353 6.172328 4.940663 47 H 6.782597 7.941489 8.097292 7.135731 5.821674 48 H 7.837348 8.942431 8.944965 7.838042 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626297 5.613451 6.430363 7.190221 7.201205 33 H 3.165553 3.688755 4.093412 4.082930 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762665 4.037391 4.989141 5.046241 4.094207 36 H 7.308997 8.318916 9.601052 10.029754 9.215691 37 H 8.331549 9.142557 10.508426 11.151113 10.504494 38 H 10.046129 10.630328 12.013491 12.839016 12.368974 39 H 8.149176 8.191929 9.477355 10.607101 10.581916 40 H 5.904974 6.139342 7.478302 8.484638 8.322832 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319641 3.649066 4.727846 5.433580 5.217390 47 H 4.007876 4.724283 5.633887 5.957076 5.405069 48 H 2.671969 3.194760 3.927380 4.236566 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466811 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023627 4.981187 0.000000 35 H 2.827907 7.126651 4.780185 3.483851 0.000000 36 H 7.860918 8.795580 8.574464 5.230542 5.211481 37 H 9.129069 8.393214 9.261702 5.632898 6.806448 38 H 11.022806 9.123306 10.880941 7.018010 8.931543 39 H 9.437718 7.382133 9.493397 5.012813 8.081811 40 H 7.130750 6.479286 7.590623 2.756785 5.632942 41 H 3.363415 5.279266 4.251938 3.182750 4.521277 42 H 3.383811 7.968582 4.847277 6.933354 6.052417 43 H 2.132497 7.986990 4.103276 6.554115 4.562708 44 H 2.800022 5.158784 2.677945 3.644739 2.561290 45 H 4.098951 4.602363 3.784038 2.559293 3.028783 46 H 4.242228 7.415054 6.259012 2.653798 3.060115 47 H 4.428845 8.596130 6.840318 3.881973 2.514162 48 H 3.069510 7.887968 5.750342 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708590 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815234 10.099849 7.351940 5.456915 42 H 11.091021 12.233369 13.910179 11.583255 9.502997 43 H 9.723188 11.144962 13.113467 11.541360 9.239334 44 H 6.056310 7.087372 9.032849 8.286798 6.107765 45 H 4.864621 5.513162 7.318930 6.656072 4.598692 46 H 5.799010 6.885487 8.468983 6.399601 4.061908 47 H 5.351702 6.963005 8.869602 7.555430 5.164449 48 H 6.691910 8.110869 9.929653 8.105698 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974594 4.513884 0.000000 45 H 4.571383 7.186944 6.069502 1.770132 0.000000 46 H 3.490848 6.387299 6.050754 4.763297 4.411551 47 H 4.893550 6.870188 5.983267 4.909130 4.829108 48 H 3.557946 5.131629 4.544971 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515626654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3511 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1365 732. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000068 0.000000684 0.000000262 2 9 0.000000365 0.000001109 0.000000664 3 9 -0.000000393 0.000000407 -0.000000059 4 8 -0.000000134 -0.000000031 -0.000000115 5 7 0.000000682 -0.000000053 0.000000334 6 7 0.000000842 -0.000000737 0.000000185 7 7 0.000000886 -0.000000477 0.000000521 8 7 -0.000000174 0.000000042 -0.000000031 9 7 -0.000000596 -0.000002027 -0.000001237 10 6 0.000000941 -0.000000786 0.000000257 11 6 0.000000975 -0.000000033 0.000000528 12 6 0.000000444 0.000000161 0.000000389 13 6 0.000000063 0.000000301 0.000000188 14 6 -0.000000162 0.000000662 0.000000130 15 6 -0.000000599 0.000000837 -0.000000057 16 6 -0.000000144 0.000000457 0.000000106 17 6 -0.000000062 0.000000231 0.000000047 18 6 -0.000000139 -0.000000065 -0.000000190 19 6 -0.000000049 -0.000001992 -0.000000625 20 6 -0.000000232 -0.000000518 -0.000000323 21 6 -0.000000124 -0.000000690 -0.000000417 22 6 -0.000000373 -0.000001032 -0.000000481 23 6 -0.000000437 -0.000001285 -0.000000853 24 6 -0.000000454 -0.000001118 -0.000000971 25 6 -0.000000497 -0.000000698 -0.000000569 26 6 0.000000005 0.000000557 0.000000237 27 6 -0.000000131 0.000000359 0.000000005 28 6 -0.000000183 0.000000588 0.000000086 29 6 -0.000000035 0.000000950 0.000000375 30 6 0.000000179 0.000001135 0.000000528 31 6 0.000000109 0.000000978 0.000000466 32 1 0.000001000 -0.000001154 0.000000171 33 1 0.000000920 0.000000213 0.000000720 34 1 -0.000000183 -0.000000137 -0.000000153 35 1 -0.000000029 0.000000952 0.000000349 36 1 -0.000000044 0.000000238 0.000000054 37 1 0.000000071 -0.000000549 -0.000000160 38 1 -0.000000050 -0.000001275 -0.000000480 39 1 -0.000000595 -0.000001340 -0.000000925 40 1 -0.000000513 -0.000000597 -0.000000559 41 1 -0.000000297 0.000000078 -0.000000145 42 1 -0.000000057 0.000001105 0.000000405 43 1 0.000000282 0.000001433 0.000000742 44 1 0.000000640 0.000000471 0.000000584 45 1 0.000000519 0.000000024 0.000000364 46 1 -0.000000764 0.000000553 -0.000000267 47 1 -0.000000767 0.000001044 -0.000000068 48 1 -0.000000640 0.000001024 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000621 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 0.000000072 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.46D-11 DEPred=-3.61D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.14932872D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52362 0.47638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 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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 0.000009 0.000004 NO Predicted change in Energy=-1.845429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978091 7.926400 6.673663 2 9 0 -1.989175 10.819274 2.821707 3 9 0 2.367796 9.375948 -0.054697 4 8 0 1.084456 8.418358 4.470072 5 7 0 1.125848 11.197543 5.089220 6 7 0 2.143393 10.918502 5.935383 7 7 0 2.702020 12.623219 4.566708 8 7 0 -0.492368 7.381520 6.489991 9 7 0 3.769349 4.254728 11.990074 10 6 0 3.060339 11.796689 5.583398 11 6 0 1.480094 12.213180 4.284140 12 6 0 -0.101795 10.427943 5.115957 13 6 0 -0.055070 9.191347 4.179759 14 6 0 -1.351212 8.339299 4.373916 15 6 0 -1.369033 7.117984 3.443989 16 6 0 -1.478382 7.879585 5.803376 17 6 0 -2.193876 7.228621 8.034164 18 6 0 -0.874557 7.012702 7.765492 19 6 0 2.985409 4.722513 11.278596 20 6 0 0.121000 6.429782 8.682260 21 6 0 -0.114502 6.371281 10.060171 22 6 0 0.818190 5.809979 10.914143 23 6 0 2.013889 5.301838 10.397234 24 6 0 2.264431 5.361893 9.023759 25 6 0 1.322485 5.922370 8.177973 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179048 9.294851 1.966303 28 6 0 1.283533 9.734257 0.658463 29 6 0 0.320775 10.524765 0.057940 30 6 0 -0.791018 10.885658 0.808405 31 6 0 -0.892828 10.445740 2.114730 32 1 0 4.018941 11.848069 6.080525 33 1 0 0.824936 12.618517 3.526725 34 1 0 0.912620 7.973307 5.323009 35 1 0 -2.207691 8.974849 4.140728 36 1 0 -2.744147 7.002812 8.934767 37 1 0 -1.027610 6.782008 10.475284 38 1 0 0.628833 5.770736 11.980387 39 1 0 3.191717 4.967736 8.624599 40 1 0 1.511260 5.963563 7.112527 41 1 0 1.954032 8.677373 2.399030 42 1 0 0.441155 10.847265 -0.969009 43 1 0 -1.579460 11.502637 0.394541 44 1 0 -0.929744 11.081028 4.841481 45 1 0 -0.239925 10.104673 6.146950 46 1 0 -0.486940 6.499186 3.616886 47 1 0 -2.260047 6.514195 3.627454 48 1 0 -1.377322 7.427949 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917748 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647809 4.234231 4.799737 0.000000 5 N 5.482075 3.871443 5.596474 2.847618 0.000000 6 N 5.977235 5.175224 6.189579 3.085321 1.352499 7 N 7.665705 5.320391 5.658079 4.506296 2.188582 8 N 2.551362 5.245464 7.415608 2.764323 4.375250 9 N 9.342021 12.661470 13.163122 9.005271 10.139653 10 C 7.254685 5.837796 6.174765 4.068996 2.084573 11 C 6.630363 4.014662 5.259602 3.819918 1.343563 12 C 4.117917 2.996485 5.825911 2.421320 1.449174 13 C 4.045207 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697756 3.804124 5.594918 2.960309 5.057076 16 C 1.734566 4.218178 7.165836 2.938727 4.277952 17 C 1.718386 6.332804 9.531502 4.986550 5.953621 18 C 2.540037 6.338247 8.789377 4.083307 5.355086 19 C 8.187407 11.551448 12.267006 7.976772 9.148353 20 C 3.984808 7.620142 9.490122 4.756597 6.054024 21 C 4.699679 8.700254 10.839760 6.072663 7.038582 22 C 6.072286 9.922794 11.637563 6.957053 7.940417 23 C 6.758193 10.190939 11.223480 6.760754 7.982667 24 C 6.291557 9.292019 9.926817 5.609847 7.129641 25 C 4.977353 7.977239 8.988700 4.476063 6.116086 26 C 5.273594 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139509 30 C 6.923998 2.343793 3.605867 4.797163 4.700747 31 C 5.610639 1.356952 4.059869 3.683418 3.672581 32 H 8.042994 6.912002 6.817523 4.792461 3.126637 33 H 6.810448 3.413729 5.071613 4.312609 2.133332 34 H 4.118750 4.772469 5.744969 0.977292 3.239726 35 H 2.847546 2.278041 6.220736 3.355054 4.117340 36 H 2.453638 7.246025 10.610099 6.049419 6.881923 37 H 4.423385 8.706398 11.363882 6.572750 7.289994 38 H 6.768908 10.780683 12.683249 7.976361 8.785525 39 H 7.115222 9.734254 9.769410 5.797192 7.455013 40 H 4.919309 7.364924 7.984180 3.631907 5.624665 41 H 6.569801 4.507247 2.584567 2.261077 3.778130 42 H 8.867532 4.502978 2.590885 5.991413 6.106851 43 H 7.360231 2.554600 4.506157 5.763608 5.426949 44 H 4.183813 2.295735 6.144398 3.359280 2.073742 45 H 3.538341 3.824627 6.766955 2.722051 2.044136 46 H 4.193645 4.642432 5.468620 2.623058 5.181063 47 H 3.433555 4.388201 6.569993 3.939739 5.961106 48 H 4.592864 3.472059 4.882118 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432615 0.000000 9 N 9.149257 11.237312 7.628235 0.000000 10 C 1.317533 1.358382 5.739108 9.921158 0.000000 11 C 2.200627 1.319500 5.665803 11.311899 2.087752 12 C 2.439873 3.603095 3.364701 10.017376 3.477220 13 C 3.301291 4.419165 2.967133 9.999871 4.296950 14 C 4.615488 5.900663 2.476434 10.045383 5.733949 15 C 5.743529 6.938414 3.180585 10.374814 6.788718 16 C 4.729662 6.442606 1.300666 8.885579 5.999340 17 C 6.068938 8.068131 2.302819 7.749408 7.381075 18 C 5.264276 7.382549 1.381664 6.857068 6.567456 19 C 8.224914 10.370675 6.488142 1.157405 9.082118 20 C 5.637732 7.871347 2.467401 5.383581 6.859035 21 C 6.541345 8.786220 3.729551 4.825828 7.717264 22 C 7.255427 9.500472 4.874466 3.505107 8.323747 23 C 7.174386 9.384625 5.086546 2.591374 8.151759 24 C 6.358351 8.531333 4.254270 3.505655 7.340038 25 C 5.537548 7.736001 2.876124 4.827038 6.652787 26 C 4.022981 4.375546 4.426773 11.337371 4.657845 27 C 4.395429 4.489942 5.188277 11.514707 4.783495 28 C 5.476101 5.062864 6.534212 12.830041 5.627224 29 C 6.166142 5.513876 7.205031 13.913370 6.297117 30 C 5.907431 5.417128 6.681960 13.776643 6.201894 31 C 4.903013 4.865855 5.356559 12.553364 5.429940 32 H 2.098294 2.150995 6.361575 9.625170 1.081061 33 H 3.229553 2.145934 6.159739 12.257684 3.146797 34 H 3.250228 5.039407 1.919909 8.150980 4.393034 35 H 5.092201 6.131666 3.316635 10.936946 6.147863 36 H 6.943845 8.962681 3.345274 7.701460 8.240448 37 H 6.912059 9.107203 4.065521 5.629614 8.111036 38 H 8.083036 10.306176 5.830623 3.487293 9.118432 39 H 6.613810 8.678289 4.894424 3.488332 7.476681 40 H 5.131928 7.228424 2.532327 5.639996 6.226013 41 H 4.190980 4.563772 4.939643 10.716497 4.592848 42 H 7.111491 6.237763 8.277653 14.915638 7.120081 43 H 6.700878 6.082249 7.437734 14.683267 6.966953 44 H 3.266069 3.955194 4.073726 10.944507 4.121089 45 H 2.527308 4.182735 2.756260 9.189028 3.751299 46 H 5.641315 6.969606 3.005541 9.657323 6.671873 47 H 6.641893 7.926189 3.474343 10.554251 7.748352 48 H 6.090508 6.952429 4.187098 11.338887 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391032 1.551714 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897830 3.918826 2.562556 1.535152 0.000000 16 C 5.462664 2.976854 2.526394 1.506939 2.481673 17 C 7.239238 4.809199 4.825269 3.916772 4.665009 18 C 6.686491 4.391021 4.274989 3.672853 4.350974 19 C 10.358498 8.947675 8.922359 8.919755 9.277958 20 C 7.391772 5.362225 5.284862 4.937154 5.489381 21 C 8.368576 6.395462 6.521929 6.142967 6.775343 22 C 9.240997 7.469332 7.586050 7.340186 7.892909 23 C 9.242376 7.658000 7.620097 7.538596 7.942931 24 C 8.367754 6.821643 6.596146 6.599913 6.886199 25 C 7.400072 5.630693 5.345052 5.240329 5.575335 26 C 3.313180 2.515603 1.525463 2.537328 2.997995 27 C 3.738936 3.583960 2.536365 3.621034 3.662652 28 C 4.396503 4.719067 3.806066 4.763652 4.651897 29 C 4.696332 5.076561 4.348409 5.118540 5.091851 30 C 4.359013 4.386289 3.844260 4.417084 4.634196 31 C 3.668916 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221939 6.637960 7.639063 33 H 1.080374 2.860613 3.598105 4.874942 5.922518 34 H 4.402022 2.664047 1.930562 2.481867 3.077050 35 H 4.909900 2.738129 2.163833 1.091723 2.153310 36 H 8.162137 5.770343 5.884804 4.952558 5.661523 37 H 8.609092 6.547699 6.810608 6.305281 7.047592 38 H 10.072832 8.327292 8.545063 8.269008 8.869985 39 H 8.617755 7.278163 6.938092 7.076295 7.229296 40 H 6.859917 5.149653 4.633909 4.619291 4.804887 41 H 4.034872 3.830485 2.733434 3.865114 3.816595 42 H 5.526363 6.123515 5.431217 6.168413 6.054657 43 H 4.999472 5.062630 4.689744 5.088637 5.344960 44 H 2.720242 1.089659 2.184908 2.813064 4.225125 45 H 3.297624 1.089279 2.176735 2.737728 4.183443 46 H 6.079817 4.222639 2.784075 2.169349 1.091280 47 H 6.848235 4.710744 3.511995 2.171219 1.091845 48 H 5.884025 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027133 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753900 2.487159 3.717370 1.398334 26 C 3.869692 6.254451 5.761905 10.288421 6.767349 27 C 4.877298 7.243262 6.561713 10.530338 7.377816 28 C 6.126835 8.530624 7.910378 11.865968 8.755134 29 C 6.576015 8.989337 8.553933 12.910056 9.549225 30 C 5.870151 8.219094 7.962903 12.722840 9.093085 31 C 4.531460 6.861653 6.611898 11.479220 7.764549 32 H 6.785737 7.984679 7.082811 8.880410 7.163854 33 H 5.739851 7.647301 7.230532 11.274131 8.085513 34 H 2.440579 4.189897 3.175293 7.094584 3.780701 35 H 2.120352 4.267124 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820228 2.742026 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644137 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022165 2.686853 4.590147 2.148079 41 H 4.899745 7.145541 6.290545 9.775038 6.920308 42 H 7.639171 10.054605 9.629459 13.928016 10.619023 43 H 6.510930 8.775451 8.659522 13.611420 9.864670 44 H 3.387548 5.160649 5.010406 9.858782 6.122887 45 H 2.569598 3.956157 3.547214 8.105814 4.479162 46 H 2.769332 4.791456 4.198199 8.597417 5.102198 47 H 2.685130 4.464736 4.392203 9.448011 5.588164 48 H 3.436934 5.698747 5.407210 10.257794 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031837 9.070837 9.025835 7.925216 6.718572 27 C 8.702369 9.609286 9.365987 8.151926 7.069585 28 C 10.082472 10.990699 10.724898 9.489885 8.430601 29 C 10.839074 11.846255 11.706691 10.527059 9.387246 30 C 10.316610 11.422696 11.445182 10.360492 9.132997 31 C 8.963094 10.091953 10.173918 9.140485 7.882347 32 H 7.932096 8.370615 8.093661 7.335626 6.839888 33 H 9.088258 10.046401 10.106993 9.216731 8.168234 34 H 5.105112 5.995805 5.839289 4.726777 3.539088 35 H 6.797045 8.065451 8.393844 7.543031 6.170828 36 H 2.929232 4.246295 5.260326 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263776 9.056447 8.681538 7.414566 6.433123 42 H 11.915788 12.912230 12.744282 11.544222 10.425862 43 H 11.040893 12.199061 12.305118 11.267104 10.007121 44 H 7.076798 8.229000 8.539930 7.771918 6.543429 45 H 5.409922 6.503086 6.797928 6.086197 4.904879 46 H 6.455308 7.445020 7.325361 6.172338 4.940673 47 H 6.782598 7.941492 8.097299 7.135741 5.821684 48 H 7.837350 8.942435 8.944971 7.838050 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626290 5.613443 6.430352 7.190209 7.201194 33 H 3.165565 3.688776 4.093433 4.082945 3.606019 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308998 8.318917 9.601053 10.029754 9.215691 37 H 8.331554 9.142564 10.508432 11.151118 10.504497 38 H 10.046133 10.630334 12.013497 12.839020 12.368977 39 H 8.149172 8.191927 9.477353 10.607098 10.581912 40 H 5.904968 6.139337 7.478298 8.484635 8.322827 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987992 4.920369 4.975489 4.040187 45 H 3.461002 4.488552 5.708031 6.129184 5.423440 46 H 3.319641 3.649065 4.727846 5.433579 5.217390 47 H 4.007876 4.724282 5.633886 5.957075 5.405069 48 H 2.671969 3.194759 3.927379 4.236565 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466803 0.000000 33 H 3.108924 4.161388 0.000000 34 H 4.434594 5.023628 4.981195 0.000000 35 H 2.827906 7.126651 4.780183 3.483851 0.000000 36 H 7.860919 8.795599 8.574463 5.230545 5.211480 37 H 9.129073 8.393244 9.261709 5.632905 6.806449 38 H 11.022809 9.123332 10.880945 7.018015 8.931543 39 H 9.437713 7.382113 9.493388 5.012807 8.081811 40 H 7.130745 6.479267 7.590615 2.756776 5.632941 41 H 3.363415 5.279259 4.251961 3.182751 4.521277 42 H 3.383811 7.968569 4.847292 6.933355 6.052416 43 H 2.132497 7.986979 4.103277 6.554115 4.562708 44 H 2.800023 5.158785 2.677939 3.644737 2.561288 45 H 4.098952 4.602366 3.784035 2.559289 3.028784 46 H 4.242229 7.415055 6.259022 2.653801 3.060115 47 H 4.428845 8.596130 6.840323 3.881975 2.514162 48 H 3.069510 7.887965 5.750351 3.754787 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708588 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744373 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815242 10.099857 7.351937 5.456910 42 H 11.091021 12.233373 13.910184 11.583254 9.502994 43 H 9.723188 11.144965 13.113469 11.541356 9.239330 44 H 6.056311 7.087375 9.032848 8.286782 6.107749 45 H 4.864627 5.513169 7.318931 6.656053 4.598672 46 H 5.799007 6.885488 8.468987 6.399614 4.061921 47 H 5.351698 6.963002 8.869602 7.555443 5.164463 48 H 6.691907 8.110869 9.929656 8.105707 5.719922 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974596 4.513885 0.000000 45 H 4.571382 7.186945 6.069502 1.770132 0.000000 46 H 3.490847 6.387298 6.050754 4.763296 4.411551 47 H 4.893549 6.870187 5.983266 4.909127 4.829108 48 H 3.557946 5.131628 4.544971 4.417824 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514012538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000001 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 3495 3327. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000046 0.000000714 0.000000225 2 9 0.000000321 0.000001111 0.000000647 3 9 -0.000000391 0.000000426 -0.000000055 4 8 -0.000000188 0.000000009 -0.000000083 5 7 0.000000807 -0.000000250 0.000000383 6 7 0.000000567 -0.000000467 0.000000261 7 7 0.000001105 -0.000000550 0.000000384 8 7 -0.000000192 -0.000000003 -0.000000110 9 7 -0.000000467 -0.000002123 -0.000001125 10 6 0.000000886 -0.000000800 0.000000326 11 6 0.000000868 -0.000000088 0.000000552 12 6 0.000000537 0.000000196 0.000000403 13 6 0.000000081 0.000000377 0.000000122 14 6 -0.000000194 0.000000602 0.000000179 15 6 -0.000000576 0.000000843 -0.000000060 16 6 -0.000000265 0.000000500 0.000000049 17 6 -0.000000108 0.000000270 0.000000088 18 6 -0.000000142 -0.000000066 -0.000000182 19 6 -0.000000453 -0.000001733 -0.000000995 20 6 -0.000000216 -0.000000521 -0.000000321 21 6 -0.000000075 -0.000000679 -0.000000323 22 6 -0.000000084 -0.000001112 -0.000000546 23 6 -0.000000390 -0.000001328 -0.000000765 24 6 -0.000000501 -0.000001194 -0.000000713 25 6 -0.000000429 -0.000000776 -0.000000559 26 6 0.000000024 0.000000536 0.000000230 27 6 -0.000000221 0.000000403 0.000000079 28 6 -0.000000119 0.000000551 0.000000090 29 6 -0.000000053 0.000000967 0.000000355 30 6 0.000000116 0.000001138 0.000000551 31 6 0.000000229 0.000000902 0.000000495 32 1 0.000000997 -0.000001124 0.000000194 33 1 0.000000926 0.000000194 0.000000631 34 1 -0.000000162 -0.000000137 -0.000000178 35 1 -0.000000016 0.000000922 0.000000351 36 1 -0.000000039 0.000000242 0.000000074 37 1 0.000000064 -0.000000483 -0.000000162 38 1 -0.000000038 -0.000001220 -0.000000529 39 1 -0.000000660 -0.000001369 -0.000000935 40 1 -0.000000548 -0.000000627 -0.000000592 41 1 -0.000000282 0.000000096 -0.000000149 42 1 -0.000000054 0.000001108 0.000000390 43 1 0.000000274 0.000001425 0.000000726 44 1 0.000000659 0.000000460 0.000000608 45 1 0.000000538 0.000000041 0.000000331 46 1 -0.000000777 0.000000554 -0.000000274 47 1 -0.000000765 0.000001043 -0.000000071 48 1 -0.000000638 0.000001020 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 Search for a local minimum. Step number 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= -1.18D-11 DEPred=-1.85D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.56823649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58081 0.41919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 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0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00428 0.00000 -0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 -0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.688099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926404 6.673665 2 9 0 -1.989176 10.819272 2.821704 3 9 0 2.367799 9.375949 -0.054695 4 8 0 1.084456 8.418361 4.470074 5 7 0 1.125845 11.197544 5.089220 6 7 0 2.143388 10.918507 5.935388 7 7 0 2.702020 12.623217 4.566708 8 7 0 -0.492368 7.381520 6.489991 9 7 0 3.769349 4.254723 11.990071 10 6 0 3.060335 11.796692 5.583403 11 6 0 1.480095 12.213178 4.284138 12 6 0 -0.101798 10.427945 5.115956 13 6 0 -0.055071 9.191349 4.179759 14 6 0 -1.351212 8.339299 4.373916 15 6 0 -1.369031 7.117983 3.443990 16 6 0 -1.478382 7.879586 5.803376 17 6 0 -2.193875 7.228625 8.034165 18 6 0 -0.874557 7.012703 7.765492 19 6 0 2.985409 4.722509 11.278594 20 6 0 0.121001 6.429782 8.682260 21 6 0 -0.114499 6.371284 10.060172 22 6 0 0.818193 5.809981 10.914142 23 6 0 2.013889 5.301835 10.397232 24 6 0 2.264429 5.361887 9.023757 25 6 0 1.322483 5.922366 8.177971 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179048 9.294852 1.966304 28 6 0 1.283534 9.734257 0.658463 29 6 0 0.320775 10.524764 0.057939 30 6 0 -0.791018 10.885656 0.808404 31 6 0 -0.892829 10.445738 2.114728 32 1 0 4.018935 11.848073 6.080533 33 1 0 0.824940 12.618513 3.526719 34 1 0 0.912620 7.973308 5.323010 35 1 0 -2.207692 8.974848 4.140727 36 1 0 -2.744145 7.002817 8.934770 37 1 0 -1.027605 6.782015 10.475285 38 1 0 0.628837 5.770740 11.980387 39 1 0 3.191713 4.967727 8.624596 40 1 0 1.511256 5.963556 7.112525 41 1 0 1.954033 8.677375 2.399032 42 1 0 0.441157 10.847263 -0.969009 43 1 0 -1.579461 11.502633 0.394539 44 1 0 -0.929746 11.081030 4.841479 45 1 0 -0.239928 10.104676 6.146949 46 1 0 -0.486937 6.499186 3.616888 47 1 0 -2.260044 6.514193 3.627455 48 1 0 -1.377319 7.427947 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917747 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647808 4.234231 4.799737 0.000000 5 N 5.482072 3.871444 5.596474 2.847616 0.000000 6 N 5.977229 5.175226 6.189583 3.085323 1.352499 7 N 7.665701 5.320394 5.658076 4.506293 2.188582 8 N 2.551362 5.245465 7.415607 2.764323 4.375251 9 N 9.342021 12.661472 13.163119 9.005270 10.139656 10 C 7.254679 5.837799 6.174767 4.068995 2.084573 11 C 6.630361 4.014665 5.259597 3.819914 1.343563 12 C 4.117914 2.996486 5.825911 2.421320 1.449174 13 C 4.045206 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697758 3.804124 5.594918 2.960309 5.057075 16 C 1.734566 4.218179 7.165836 2.938726 4.277951 17 C 1.718386 6.332804 9.531502 4.986549 5.953618 18 C 2.540037 6.338248 8.789376 4.083306 5.355085 19 C 8.187407 11.551450 12.267004 7.976772 9.148355 20 C 3.984808 7.620143 9.490121 4.756596 6.054024 21 C 4.699679 8.700254 10.839758 6.072661 7.038579 22 C 6.072286 9.922795 11.637560 6.957051 7.940416 23 C 6.758193 10.190941 11.223478 6.760754 7.982669 24 C 6.291556 9.292021 9.926816 5.609848 7.129645 25 C 4.977352 7.977241 8.988699 4.476064 6.116090 26 C 5.273594 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139510 30 C 6.923997 2.343793 3.605867 4.797163 4.700748 31 C 5.610638 1.356952 4.059869 3.683418 3.672582 32 H 8.042988 6.912004 6.817527 4.792461 3.126637 33 H 6.810447 3.413732 5.071603 4.312603 2.133332 34 H 4.118749 4.772469 5.744968 0.977292 3.239725 35 H 2.847546 2.278041 6.220737 3.355054 4.117340 36 H 2.453638 7.246025 10.610099 6.049418 6.881919 37 H 4.423385 8.706398 11.363879 6.572747 7.289989 38 H 6.768908 10.780684 12.683246 7.976358 8.785522 39 H 7.115221 9.734256 9.769409 5.797194 7.455019 40 H 4.919308 7.364927 7.984181 3.631910 5.624672 41 H 6.569801 4.507247 2.584567 2.261076 3.778130 42 H 8.867532 4.502978 2.590885 5.991413 6.106852 43 H 7.360231 2.554600 4.506157 5.763608 5.426951 44 H 4.183812 2.295735 6.144398 3.359279 2.073742 45 H 3.538337 3.824627 6.766955 2.722051 2.044135 46 H 4.193648 4.642432 5.468620 2.623058 5.181062 47 H 3.433558 4.388201 6.569993 3.939739 5.961106 48 H 4.592866 3.472059 4.882118 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432615 0.000000 9 N 9.149260 11.237313 7.628235 0.000000 10 C 1.317533 1.358382 5.739107 9.921159 0.000000 11 C 2.200627 1.319500 5.665803 11.311901 2.087752 12 C 2.439873 3.603095 3.364702 10.017380 3.477220 13 C 3.301292 4.419164 2.967133 9.999871 4.296950 14 C 4.615489 5.900662 2.476434 10.045383 5.733949 15 C 5.743530 6.938412 3.180583 10.374811 6.788717 16 C 4.729660 6.442604 1.300667 8.885579 5.999338 17 C 6.068933 8.068127 2.302819 7.749408 7.381070 18 C 5.264274 7.382547 1.381664 6.857068 6.567453 19 C 8.224916 10.370675 6.488142 1.157405 9.082118 20 C 5.637731 7.871345 2.467401 5.383581 6.859032 21 C 6.541340 8.786216 3.729551 4.825828 7.717259 22 C 7.255424 9.500469 4.874466 3.505107 8.323742 23 C 7.174387 9.384624 5.086546 2.591374 8.151758 24 C 6.358357 8.531335 4.254270 3.505655 7.340042 25 C 5.537553 7.736004 2.876124 4.827038 6.652790 26 C 4.022984 4.375545 4.426774 11.337371 4.657847 27 C 4.395433 4.489940 5.188277 11.514706 4.783497 28 C 5.476105 5.062862 6.534211 12.830039 5.627227 29 C 6.166146 5.513876 7.205031 13.913369 6.297121 30 C 5.907435 5.417130 6.681961 13.776643 6.201897 31 C 4.903016 4.865857 5.356559 12.553365 5.429943 32 H 2.098294 2.150995 6.361574 9.625170 1.081061 33 H 3.229553 2.145934 6.159739 12.257686 3.146797 34 H 3.250230 5.039405 1.919909 8.150980 4.393034 35 H 5.092201 6.131667 3.316635 10.936946 6.147863 36 H 6.943839 8.962677 3.345274 7.701460 8.240442 37 H 6.912050 9.107197 4.065520 5.629614 8.111027 38 H 8.083030 10.306171 5.830623 3.487293 9.118425 39 H 6.613819 8.678294 4.894424 3.488332 7.476688 40 H 5.131937 7.228429 2.532327 5.639996 6.226020 41 H 4.190984 4.563768 4.939643 10.716495 4.592849 42 H 7.111496 6.237763 8.277653 14.915637 7.120085 43 H 6.700882 6.082252 7.437734 14.683267 6.966957 44 H 3.266068 3.955195 4.073729 10.944511 4.121089 45 H 2.527306 4.182735 2.756262 9.189033 3.751298 46 H 5.641317 6.969603 3.005539 9.657318 6.671873 47 H 6.641894 7.926188 3.474341 10.554247 7.748352 48 H 6.090509 6.952427 4.187096 11.338883 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391030 1.551714 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897829 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526394 1.506939 2.481673 17 C 7.239236 4.809197 4.825268 3.916772 4.665010 18 C 6.686491 4.391022 4.274989 3.672852 4.350973 19 C 10.358499 8.947678 8.922359 8.919754 9.277955 20 C 7.391772 5.362226 5.284862 4.937154 5.489379 21 C 8.368574 6.395461 6.521928 6.142967 6.775342 22 C 9.240996 7.469333 7.586049 7.340185 7.892907 23 C 9.242377 7.658003 7.620097 7.538596 7.942928 24 C 8.367757 6.821647 6.596148 6.599913 6.886196 25 C 7.400074 5.630697 5.345054 5.240328 5.575331 26 C 3.313178 2.515603 1.525463 2.537328 2.997995 27 C 3.738932 3.583960 2.536365 3.621034 3.662652 28 C 4.396499 4.719066 3.806066 4.763652 4.651898 29 C 4.696330 5.076561 4.348408 5.118540 5.091851 30 C 4.359014 4.386289 3.844260 4.417084 4.634196 31 C 3.668917 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221940 6.637960 7.639064 33 H 1.080374 2.860613 3.598102 4.874941 5.922515 34 H 4.402020 2.664048 1.930562 2.481866 3.077048 35 H 4.909900 2.738129 2.163833 1.091723 2.153310 36 H 8.162135 5.770341 5.884803 4.952558 5.661524 37 H 8.609088 6.547697 6.810606 6.305280 7.047592 38 H 10.072830 8.327292 8.545062 8.269008 8.869984 39 H 8.617759 7.278169 6.938095 7.076294 7.229292 40 H 6.859921 5.149659 4.633912 4.619291 4.804883 41 H 4.034867 3.830484 2.733433 3.865114 3.816595 42 H 5.526362 6.123515 5.431217 6.168413 6.054658 43 H 4.999474 5.062630 4.689744 5.088637 5.344960 44 H 2.720243 1.089659 2.184908 2.813065 4.225126 45 H 3.297625 1.089279 2.176735 2.737728 4.183443 46 H 6.079815 4.222639 2.784075 2.169349 1.091280 47 H 6.848234 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753900 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288421 6.767349 27 C 4.877298 7.243262 6.561713 10.530337 7.377815 28 C 6.126835 8.530624 7.910377 11.865966 8.755133 29 C 6.576015 8.989337 8.553932 12.910055 9.549225 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861652 6.611898 11.479221 7.764550 32 H 6.785735 7.984672 7.082807 8.880409 7.163851 33 H 5.739851 7.647301 7.230532 11.274133 8.085514 34 H 2.440579 4.189895 3.175292 7.094584 3.780700 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820228 2.742027 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644137 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022165 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290544 9.775036 6.920306 42 H 7.639171 10.054605 9.629458 13.928015 10.619023 43 H 6.510930 8.775452 8.659522 13.611421 9.864670 44 H 3.387549 5.160648 5.010407 9.858786 6.122889 45 H 2.569598 3.956155 3.547214 8.105818 4.479165 46 H 2.769332 4.791457 4.198198 8.597413 5.102196 47 H 2.685131 4.464738 4.392202 9.448007 5.588162 48 H 3.436934 5.698748 5.407209 10.257791 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031836 9.070836 9.025835 7.925217 6.718573 27 C 8.702367 9.609284 9.365986 8.151926 7.069585 28 C 10.082470 10.990697 10.724896 9.489884 8.430600 29 C 10.839073 11.846254 11.706690 10.527059 9.387246 30 C 10.316610 11.422696 11.445182 10.360492 9.132998 31 C 8.963093 10.091953 10.173919 9.140486 7.882348 32 H 7.932088 8.370608 8.093660 7.335630 6.839891 33 H 9.088257 10.046401 10.106994 9.216733 8.168236 34 H 5.105111 5.995803 5.839289 4.726778 3.539090 35 H 6.797045 8.065451 8.393844 7.543031 6.170828 36 H 2.929232 4.246295 5.260326 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263773 9.056444 8.681536 7.414566 6.433123 42 H 11.915787 12.912229 12.744281 11.544221 10.425862 43 H 11.040893 12.199061 12.305118 11.267105 10.007121 44 H 7.076799 8.229002 8.539934 7.771923 6.543434 45 H 5.409922 6.503088 6.797932 6.086203 4.904885 46 H 6.455306 7.445018 7.325357 6.172333 4.940668 47 H 6.782598 7.941490 8.097296 7.135736 5.821680 48 H 7.837349 8.942433 8.944968 7.838046 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626293 5.613446 6.430356 7.190214 7.201198 33 H 3.165560 3.688768 4.093425 4.082940 3.606016 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308997 8.318917 9.601052 10.029754 9.215691 37 H 8.331552 9.142561 10.508429 11.151116 10.504496 38 H 10.046132 10.630331 12.013494 12.839019 12.368976 39 H 8.149173 8.191927 9.477353 10.607099 10.581913 40 H 5.904970 6.139339 7.478299 8.484635 8.322829 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987991 4.920369 4.975489 4.040187 45 H 3.461002 4.488552 5.708031 6.129184 5.423440 46 H 3.319641 3.649066 4.727846 5.433580 5.217390 47 H 4.007876 4.724282 5.633886 5.957075 5.405069 48 H 2.671969 3.194759 3.927379 4.236565 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466806 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023628 4.981192 0.000000 35 H 2.827906 7.126651 4.780184 3.483851 0.000000 36 H 7.860918 8.795591 8.574463 5.230544 5.211480 37 H 9.129071 8.393233 9.261707 5.632903 6.806449 38 H 11.022808 9.123323 10.880945 7.018013 8.931544 39 H 9.437715 7.382121 9.493392 5.012809 8.081811 40 H 7.130747 6.479275 7.590618 2.756779 5.632941 41 H 3.363415 5.279262 4.251952 3.182750 4.521277 42 H 3.383811 7.968574 4.847286 6.933354 6.052416 43 H 2.132497 7.986983 4.103277 6.554115 4.562708 44 H 2.800023 5.158784 2.677942 3.644738 2.561289 45 H 4.098952 4.602365 3.784036 2.559291 3.028784 46 H 4.242229 7.415054 6.259018 2.653799 3.060115 47 H 4.428845 8.596130 6.840321 3.881974 2.514162 48 H 3.069510 7.887966 5.750348 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708589 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744373 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815238 10.099853 7.351938 5.456911 42 H 11.091021 12.233372 13.910182 11.583254 9.502994 43 H 9.723188 11.144965 13.113469 11.541358 9.239331 44 H 6.056310 7.087374 9.032849 8.286789 6.107755 45 H 4.864625 5.513166 7.318931 6.656060 4.598679 46 H 5.799008 6.885487 8.468985 6.399608 4.061915 47 H 5.351700 6.963003 8.869602 7.555437 5.164457 48 H 6.691909 8.110869 9.929654 8.105703 5.719918 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974596 4.513885 0.000000 45 H 4.571382 7.186945 6.069502 1.770132 0.000000 46 H 3.490847 6.387299 6.050754 4.763297 4.411551 47 H 4.893549 6.870187 5.983266 4.909128 4.829108 48 H 3.557945 5.131628 4.544971 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514593797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2061. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3495 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2061. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 71. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 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 0.000000035 0.000000692 0.000000212 2 9 0.000000327 0.000001125 0.000000672 3 9 -0.000000367 0.000000408 -0.000000083 4 8 -0.000000185 -0.000000022 -0.000000071 5 7 0.000000731 -0.000000275 0.000000551 6 7 0.000000567 -0.000000531 0.000000004 7 7 0.000001198 -0.000000387 0.000000510 8 7 -0.000000231 0.000000083 -0.000000183 9 7 -0.000000482 -0.000002098 -0.000001133 10 6 0.000000928 -0.000000811 0.000000304 11 6 0.000000814 -0.000000237 0.000000571 12 6 0.000000552 0.000000238 0.000000391 13 6 0.000000053 0.000000400 0.000000101 14 6 -0.000000170 0.000000640 0.000000201 15 6 -0.000000596 0.000000836 -0.000000060 16 6 -0.000000195 0.000000472 0.000000066 17 6 -0.000000117 0.000000247 0.000000067 18 6 -0.000000154 -0.000000085 -0.000000113 19 6 -0.000000407 -0.000001774 -0.000000956 20 6 -0.000000211 -0.000000518 -0.000000352 21 6 -0.000000082 -0.000000711 -0.000000298 22 6 -0.000000126 -0.000001118 -0.000000537 23 6 -0.000000401 -0.000001314 -0.000000771 24 6 -0.000000489 -0.000001161 -0.000000743 25 6 -0.000000409 -0.000000758 -0.000000566 26 6 0.000000007 0.000000552 0.000000212 27 6 -0.000000263 0.000000406 0.000000108 28 6 -0.000000145 0.000000555 0.000000122 29 6 -0.000000043 0.000000974 0.000000331 30 6 0.000000103 0.000001153 0.000000574 31 6 0.000000298 0.000000848 0.000000496 32 1 0.000001010 -0.000001124 0.000000180 33 1 0.000000902 0.000000236 0.000000626 34 1 -0.000000141 -0.000000137 -0.000000170 35 1 -0.000000011 0.000000921 0.000000360 36 1 -0.000000048 0.000000234 0.000000080 37 1 0.000000048 -0.000000505 -0.000000161 38 1 -0.000000050 -0.000001238 -0.000000534 39 1 -0.000000643 -0.000001347 -0.000000936 40 1 -0.000000535 -0.000000613 -0.000000588 41 1 -0.000000291 0.000000092 -0.000000164 42 1 -0.000000054 0.000001110 0.000000386 43 1 0.000000274 0.000001436 0.000000725 44 1 0.000000654 0.000000448 0.000000608 45 1 0.000000525 0.000000046 0.000000304 46 1 -0.000000781 0.000000557 -0.000000276 47 1 -0.000000761 0.000001041 -0.000000074 48 1 -0.000000639 0.000001014 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000619 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 0.000000029 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= -4.09D-12 DEPred=-5.69D-12 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.69658578D-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= 2.56818152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85719 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15747 -0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 -0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11344 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27111 0.00000 0.00000 -0.00001 -0.00001 1.27110 D6 -0.83633 -0.00000 0.00000 -0.00001 -0.00001 -0.83633 D7 -2.93515 0.00000 0.00000 -0.00001 -0.00001 -2.93516 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 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3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.287658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978094 7.926391 6.673658 2 9 0 -1.989172 10.819279 2.821710 3 9 0 2.367792 9.375946 -0.054701 4 8 0 1.084454 8.418353 4.470069 5 7 0 1.125852 11.197537 5.089222 6 7 0 2.143399 10.918491 5.935381 7 7 0 2.702025 12.623213 4.566714 8 7 0 -0.492370 7.381520 6.489990 9 7 0 3.769353 4.254746 11.990079 10 6 0 3.060345 11.796677 5.583399 11 6 0 1.480098 12.213177 4.284147 12 6 0 -0.101793 10.427939 5.115958 13 6 0 -0.055071 9.191345 4.179758 14 6 0 -1.351213 8.339299 4.373915 15 6 0 -1.369038 7.117985 3.443986 16 6 0 -1.478384 7.879583 5.803374 17 6 0 -2.193879 7.228612 8.034159 18 6 0 -0.874559 7.012699 7.765490 19 6 0 2.985412 4.722527 11.278600 20 6 0 0.120999 6.429782 8.682259 21 6 0 -0.114506 6.371278 10.060170 22 6 0 0.818187 5.809980 10.914142 23 6 0 2.013891 5.301846 10.397236 24 6 0 2.264435 5.361905 9.023762 25 6 0 1.322489 5.922378 8.177974 26 6 0 0.069885 9.649341 2.730047 27 6 0 1.179045 9.294849 1.966301 28 6 0 1.283530 9.734256 0.658461 29 6 0 0.320773 10.524768 0.057940 30 6 0 -0.791018 10.885663 0.808408 31 6 0 -0.892827 10.445743 2.114732 32 1 0 4.018948 11.848054 6.080524 33 1 0 0.824939 12.618519 3.526734 34 1 0 0.912620 7.973303 5.323007 35 1 0 -2.207692 8.974851 4.140729 36 1 0 -2.744150 7.002800 8.934762 37 1 0 -1.027617 6.781999 10.475281 38 1 0 0.628828 5.770734 11.980386 39 1 0 3.191725 4.967754 8.624603 40 1 0 1.511265 5.963574 7.112529 41 1 0 1.954028 8.677368 2.399026 42 1 0 0.441154 10.847270 -0.969008 43 1 0 -1.579458 11.502644 0.394546 44 1 0 -0.929740 11.081027 4.841483 45 1 0 -0.239923 10.104668 6.146950 46 1 0 -0.486946 6.499186 3.616880 47 1 0 -2.260053 6.514198 3.627451 48 1 0 -1.377328 7.427952 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917751 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647810 4.234231 4.799737 0.000000 5 N 5.482081 3.871442 5.596476 2.847618 0.000000 6 N 5.977241 5.175223 6.189578 3.085319 1.352499 7 N 7.665710 5.320390 5.658085 4.506299 2.188582 8 N 2.551362 5.245463 7.415608 2.764322 4.375246 9 N 9.342021 12.661465 13.163122 9.005269 10.139639 10 C 7.254691 5.837795 6.174766 4.068996 2.084573 11 C 6.630368 4.014661 5.259608 3.819921 1.343563 12 C 4.117923 2.996485 5.825911 2.421320 1.449174 13 C 4.045209 2.869705 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875225 2.438847 3.849291 15 C 3.697751 3.804125 5.594917 2.960309 5.057076 16 C 1.734566 4.218179 7.165836 2.938727 4.277952 17 C 1.718386 6.332805 9.531503 4.986551 5.953623 18 C 2.540037 6.338247 8.789377 4.083307 5.355084 19 C 8.187407 11.551444 12.267007 7.976770 9.148340 20 C 3.984808 7.620140 9.490123 4.756596 6.054018 21 C 4.699678 8.700252 10.839762 6.072664 7.038578 22 C 6.072286 9.922792 11.637564 6.957053 7.940411 23 C 6.758193 10.190935 11.223480 6.760753 7.982656 24 C 6.291557 9.292015 9.926816 5.609844 7.129626 25 C 4.977353 7.977236 8.988699 4.476060 6.116073 26 C 5.273596 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654438 3.657278 28 C 7.590285 4.070319 1.346332 4.037275 4.668800 29 C 7.835931 3.614001 2.350057 4.948441 5.139510 30 C 6.923999 2.343793 3.605867 4.797163 4.700747 31 C 5.610641 1.356952 4.059869 3.683418 3.672581 32 H 8.043000 6.912001 6.817523 4.792460 3.126637 33 H 6.810453 3.413729 5.071623 4.312613 2.133333 34 H 4.118752 4.772469 5.744969 0.977292 3.239723 35 H 2.847547 2.278042 6.220736 3.355053 4.117340 36 H 2.453638 7.246027 10.610100 6.049421 6.881926 37 H 4.423384 8.706398 11.363885 6.572753 7.289995 38 H 6.768907 10.780681 12.683251 7.976362 8.785520 39 H 7.115222 9.734249 9.769408 5.797187 7.454994 40 H 4.919310 7.364921 7.984178 3.631901 5.624650 41 H 6.569801 4.507246 2.584567 2.261076 3.778132 42 H 8.867533 4.502978 2.590885 5.991413 6.106852 43 H 7.360233 2.554600 4.506157 5.763608 5.426949 44 H 4.183820 2.295734 6.144398 3.359280 2.073742 45 H 3.538347 3.824626 6.766955 2.722052 2.044136 46 H 4.193641 4.642433 5.468618 2.623058 5.181063 47 H 3.433548 4.388202 6.569992 3.939739 5.961106 48 H 4.592860 3.472060 4.882118 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432612 0.000000 9 N 9.149240 11.237294 7.628236 0.000000 10 C 1.317533 1.358382 5.739103 9.921138 0.000000 11 C 2.200626 1.319500 5.665800 11.311884 2.087752 12 C 2.439873 3.603095 3.364697 10.017366 3.477220 13 C 3.301289 4.419166 2.967131 9.999867 4.296950 14 C 4.615487 5.900664 2.476435 10.045384 5.733949 15 C 5.743527 6.938416 3.180588 10.374821 6.788717 16 C 4.729661 6.442606 1.300666 8.885579 5.999340 17 C 6.068942 8.068133 2.302819 7.749408 7.381078 18 C 5.264274 7.382547 1.381665 6.857068 6.567454 19 C 8.224898 10.370659 6.488143 1.157405 9.082100 20 C 5.637725 7.871340 2.467402 5.383581 6.859027 21 C 6.541343 8.786217 3.729551 4.825828 7.717261 22 C 7.255421 9.500465 4.874466 3.505107 8.323740 23 C 7.174372 9.384611 5.086546 2.591374 8.151744 24 C 6.358332 8.531316 4.254270 3.505655 7.340018 25 C 5.537532 7.735988 2.876125 4.827038 6.652771 26 C 4.022980 4.375548 4.426773 11.337368 4.657845 27 C 4.395427 4.489947 5.188277 11.514706 4.783495 28 C 5.476100 5.062869 6.534211 12.830040 5.627225 29 C 6.166140 5.513880 7.205031 13.913368 6.297118 30 C 5.907430 5.417130 6.681960 13.776640 6.201893 31 C 4.903011 4.865857 5.356558 12.553361 5.429940 32 H 2.098294 2.150995 6.361570 9.625148 1.081061 33 H 3.229553 2.145934 6.159736 12.257671 3.146797 34 H 3.250223 5.039406 1.919909 8.150978 4.393031 35 H 5.092200 6.131666 3.316634 10.936945 6.147863 36 H 6.943850 8.962684 3.345274 7.701461 8.240453 37 H 6.912062 9.107205 4.065521 5.629613 8.111039 38 H 8.083032 10.306170 5.830623 3.487293 9.118427 39 H 6.613786 8.678267 4.894425 3.488332 7.476655 40 H 5.131907 7.228408 2.532327 5.639996 6.225993 41 H 4.190978 4.563777 4.939643 10.716497 4.592849 42 H 7.111490 6.237767 8.277653 14.915637 7.120082 43 H 6.700877 6.082250 7.437733 14.683263 6.966952 44 H 3.266069 3.955193 4.073723 10.944497 4.121088 45 H 2.527309 4.182735 2.756255 9.189017 3.751300 46 H 5.641314 6.969608 3.005546 9.657332 6.671873 47 H 6.641892 7.926191 3.474347 10.554261 7.748352 48 H 6.090507 6.952431 4.187100 11.338894 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391034 1.551714 0.000000 14 C 4.799095 2.544425 1.563223 0.000000 15 C 5.897833 3.918826 2.562556 1.535152 0.000000 16 C 5.462665 2.976855 2.526394 1.506939 2.481672 17 C 7.239240 4.809201 4.825270 3.916772 4.665007 18 C 6.686489 4.391020 4.274989 3.672853 4.350975 19 C 10.358484 8.947666 8.922356 8.919756 9.277965 20 C 7.391766 5.362220 5.284860 4.937155 5.489385 21 C 8.368572 6.395459 6.521929 6.142968 6.775346 22 C 9.240990 7.469327 7.586049 7.340186 7.892913 23 C 9.242364 7.657992 7.620094 7.538597 7.942937 24 C 8.367740 6.821632 6.596142 6.599914 6.886207 25 C 7.400060 5.630684 5.345048 5.240329 5.575341 26 C 3.313183 2.515603 1.525463 2.537328 2.997995 27 C 3.738941 3.583961 2.536365 3.621034 3.662652 28 C 4.396508 4.719067 3.806066 4.763652 4.651897 29 C 4.696336 5.076561 4.348409 5.118540 5.091850 30 C 4.359016 4.386289 3.844260 4.417084 4.634196 31 C 3.668918 3.103774 2.557281 3.122680 3.614923 32 H 3.131461 4.464036 5.221939 6.637960 7.639063 33 H 1.080374 2.860613 3.598108 4.874944 5.922521 34 H 4.402022 2.664046 1.930562 2.481868 3.077052 35 H 4.909900 2.738129 2.163833 1.091723 2.153310 36 H 8.162140 5.770346 5.884806 4.952558 5.661521 37 H 8.609093 6.547700 6.810610 6.305281 7.047593 38 H 10.072827 8.327289 8.545063 8.269008 8.869988 39 H 8.617737 7.278150 6.938087 7.076295 7.229305 40 H 6.859903 5.149642 4.633904 4.619293 4.804896 41 H 4.034878 3.830485 2.733434 3.865113 3.816594 42 H 5.526368 6.123515 5.431217 6.168413 6.054657 43 H 4.999474 5.062630 4.689744 5.088637 5.344960 44 H 2.720240 1.089659 2.184908 2.813065 4.225125 45 H 3.297623 1.089279 2.176735 2.737727 4.183443 46 H 6.079820 4.222639 2.784075 2.169349 1.091280 47 H 6.848237 4.710744 3.511995 2.171219 1.091845 48 H 5.884028 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027133 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451989 2.418993 23 C 6.320149 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933607 3.763197 2.452123 2.418947 25 C 4.161041 3.753901 2.487159 3.717370 1.398334 26 C 3.869692 6.254452 5.761904 10.288418 6.767349 27 C 4.877297 7.243263 6.561714 10.530337 7.377815 28 C 6.126835 8.530624 7.910378 11.865968 8.755134 29 C 6.576015 8.989338 8.553933 12.910054 9.549225 30 C 5.870151 8.219095 7.962903 12.722837 9.093085 31 C 4.531460 6.861654 6.611898 11.479217 7.764548 32 H 6.785737 7.984682 7.082809 8.880390 7.163847 33 H 5.739852 7.647303 7.230530 11.274119 8.085508 34 H 2.440580 4.189898 3.175294 7.094583 3.780701 35 H 2.120352 4.267123 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742026 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644137 2.672963 3.401452 39 H 6.184497 5.870676 4.631905 2.673275 3.401501 40 H 3.784572 4.022166 2.686853 4.590147 2.148079 41 H 4.899745 7.145541 6.290546 9.775038 6.920308 42 H 7.639171 10.054606 9.629459 13.928016 10.619023 43 H 6.510930 8.775452 8.659521 13.611417 9.864669 44 H 3.387549 5.160652 5.010404 9.858773 6.122882 45 H 2.569598 3.956160 3.547211 8.105804 4.479157 46 H 2.769332 4.791455 4.198202 8.597426 5.102204 47 H 2.685130 4.464734 4.392205 9.448019 5.588168 48 H 3.436934 5.698746 5.407211 10.257801 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031837 9.070836 9.025833 7.925213 6.718569 27 C 8.702370 9.609287 9.365986 8.151924 7.069583 28 C 10.082473 10.990700 10.724897 9.489883 8.430599 29 C 10.839075 11.846255 11.706690 10.527057 9.387245 30 C 10.316610 11.422695 11.445180 10.360489 9.132995 31 C 8.963093 10.091952 10.173916 9.140482 7.882345 32 H 7.932093 8.370607 8.093645 7.335604 6.839870 33 H 9.088254 10.046395 10.106983 9.216719 8.168224 34 H 5.105114 5.995805 5.839288 4.726774 3.539085 35 H 6.797044 8.065450 8.393843 7.543031 6.170827 36 H 2.929231 4.246295 5.260326 5.271280 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263777 9.056449 8.681538 7.414565 6.433122 42 H 11.915789 12.912230 12.744282 11.544220 10.425861 43 H 11.040892 12.199059 12.305115 11.267101 10.007118 44 H 7.076795 8.228995 8.539922 7.771908 6.543421 45 H 5.409919 6.503081 6.797919 6.086186 4.904868 46 H 6.455312 7.445026 7.325369 6.172348 4.940682 47 H 6.782601 7.941496 8.097307 7.135751 5.821693 48 H 7.837353 8.942439 8.944977 7.838057 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626289 5.613442 6.430352 7.190208 7.201193 33 H 3.165571 3.688784 4.093443 4.082953 3.606024 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308999 8.318918 9.601053 10.029754 9.215692 37 H 8.331555 9.142566 10.508434 11.151119 10.504498 38 H 10.046133 10.630335 12.013498 12.839021 12.368976 39 H 8.149168 8.191924 9.477351 10.607096 10.581909 40 H 5.904965 6.139334 7.478296 8.484632 8.322825 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987991 4.920369 4.975489 4.040187 45 H 3.461002 4.488552 5.708032 6.129184 5.423439 46 H 3.319641 3.649065 4.727845 5.433579 5.217390 47 H 4.007876 4.724282 5.633885 5.957075 5.405069 48 H 2.671969 3.194759 3.927378 4.236565 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466802 0.000000 33 H 3.108928 4.161388 0.000000 34 H 4.434594 5.023625 4.981197 0.000000 35 H 2.827907 7.126650 4.780184 3.483852 0.000000 36 H 7.860920 8.795604 8.574466 5.230547 5.211480 37 H 9.129073 8.393248 9.261708 5.632908 6.806448 38 H 11.022807 9.123327 10.880940 7.018016 8.931542 39 H 9.437709 7.382084 9.493374 5.012802 8.081811 40 H 7.130742 6.479245 7.590604 2.756770 5.632942 41 H 3.363415 5.279259 4.251969 3.182751 4.521277 42 H 3.383811 7.968569 4.847300 6.933355 6.052416 43 H 2.132497 7.986978 4.103280 6.554116 4.562708 44 H 2.800022 5.158785 2.677937 3.644736 2.561288 45 H 4.098951 4.602367 3.784033 2.559288 3.028783 46 H 4.242229 7.415054 6.259027 2.653804 3.060115 47 H 4.428845 8.596130 6.840326 3.881978 2.514162 48 H 3.069511 7.887964 5.750356 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708588 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744375 4.292301 4.950951 2.470217 0.000000 41 H 8.221491 8.815244 10.099859 7.351935 5.456907 42 H 11.091022 12.233375 13.910185 11.583252 9.502992 43 H 9.723189 11.144965 13.113467 11.541353 9.239328 44 H 6.056314 7.087376 9.032844 8.286771 6.107739 45 H 4.864631 5.513170 7.318927 6.656039 4.598659 46 H 5.799006 6.885490 8.468992 6.399625 4.061932 47 H 5.351694 6.963002 8.869606 7.555456 5.164475 48 H 6.691906 8.110870 9.929659 8.105716 5.719930 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974596 4.513884 0.000000 45 H 4.571383 7.186945 6.069502 1.770132 0.000000 46 H 3.490846 6.387298 6.050754 4.763296 4.411551 47 H 4.893548 6.870186 5.983267 4.909128 4.829108 48 H 3.557945 5.131628 4.544971 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515196718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000008 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2367 79. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000002 0.000000757 0.000000289 2 9 0.000000321 0.000001091 0.000000649 3 9 -0.000000418 0.000000444 -0.000000013 4 8 -0.000000138 0.000000015 -0.000000108 5 7 0.000000767 -0.000000101 0.000000222 6 7 0.000000738 -0.000000547 0.000000506 7 7 0.000000918 -0.000000720 0.000000329 8 7 -0.000000086 -0.000000127 0.000000019 9 7 -0.000000412 -0.000002190 -0.000001072 10 6 0.000000861 -0.000000703 0.000000337 11 6 0.000001059 0.000000070 0.000000425 12 6 0.000000434 0.000000130 0.000000418 13 6 0.000000131 0.000000304 0.000000195 14 6 -0.000000227 0.000000559 0.000000113 15 6 -0.000000556 0.000000853 -0.000000069 16 6 -0.000000302 0.000000509 0.000000089 17 6 -0.000000069 0.000000287 0.000000076 18 6 -0.000000161 -0.000000020 -0.000000278 19 6 -0.000000596 -0.000001614 -0.000001135 20 6 -0.000000236 -0.000000510 -0.000000298 21 6 -0.000000095 -0.000000621 -0.000000364 22 6 -0.000000033 -0.000001127 -0.000000550 23 6 -0.000000305 -0.000001397 -0.000000694 24 6 -0.000000499 -0.000001226 -0.000000668 25 6 -0.000000449 -0.000000789 -0.000000571 26 6 0.000000012 0.000000530 0.000000269 27 6 -0.000000091 0.000000387 -0.000000032 28 6 -0.000000132 0.000000575 0.000000050 29 6 -0.000000058 0.000000947 0.000000405 30 6 0.000000169 0.000001115 0.000000481 31 6 0.000000071 0.000001002 0.000000462 32 1 0.000000954 -0.000001129 0.000000195 33 1 0.000000959 0.000000138 0.000000677 34 1 -0.000000208 -0.000000131 -0.000000170 35 1 -0.000000030 0.000000945 0.000000331 36 1 -0.000000029 0.000000248 0.000000057 37 1 0.000000080 -0.000000470 -0.000000171 38 1 -0.000000042 -0.000001207 -0.000000524 39 1 -0.000000684 -0.000001383 -0.000000942 40 1 -0.000000562 -0.000000633 -0.000000594 41 1 -0.000000270 0.000000097 -0.000000128 42 1 -0.000000056 0.000001100 0.000000409 43 1 0.000000277 0.000001405 0.000000738 44 1 0.000000629 0.000000483 0.000000597 45 1 0.000000537 0.000000022 0.000000383 46 1 -0.000000764 0.000000549 -0.000000267 47 1 -0.000000769 0.000001051 -0.000000064 48 1 -0.000000638 0.000001033 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002190 RMS 0.000000620 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 0.000000094 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -5.78D-11 DEPred=-2.29D-12 R= 2.52D+01 Trust test= 2.52D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.42005529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45791 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -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 0.000347 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.102777D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978070 7.926468 6.673691 2 9 0 -1.989207 10.819234 2.821670 3 9 0 2.367826 9.375972 -0.054672 4 8 0 1.084460 8.418408 4.470097 5 7 0 1.125810 11.197573 5.089228 6 7 0 2.143304 10.918580 5.935469 7 7 0 2.702024 12.623203 4.566717 8 7 0 -0.492366 7.381515 6.489987 9 7 0 3.769342 4.254638 11.990025 10 6 0 3.060276 11.796738 5.583483 11 6 0 1.480112 12.213155 4.284103 12 6 0 -0.101834 10.427974 5.115944 13 6 0 -0.055080 9.191368 4.179762 14 6 0 -1.351206 8.339294 4.373916 15 6 0 -1.368990 7.117968 3.444004 16 6 0 -1.478378 7.879599 5.803381 17 6 0 -2.193854 7.228685 8.034189 18 6 0 -0.874545 7.012725 7.765498 19 6 0 2.985407 4.722444 11.278556 20 6 0 0.121009 6.429784 8.682256 21 6 0 -0.114453 6.371341 10.060176 22 6 0 0.818235 5.810016 10.914136 23 6 0 2.013890 5.301793 10.397206 24 6 0 2.264393 5.361790 9.023721 25 6 0 1.322451 5.922292 8.177946 26 6 0 0.069881 9.649346 2.730045 27 6 0 1.179058 9.294871 1.966317 28 6 0 1.283548 9.734264 0.658472 29 6 0 0.320778 10.524745 0.057931 30 6 0 -0.791030 10.885622 0.808381 31 6 0 -0.892844 10.445716 2.114709 32 1 0 4.018848 11.848144 6.080665 33 1 0 0.825002 12.618446 3.526622 34 1 0 0.912616 7.973341 5.323025 35 1 0 -2.207697 8.974823 4.140710 36 1 0 -2.744116 7.002900 8.934804 37 1 0 -1.027526 6.782132 10.475303 38 1 0 0.628910 5.770817 11.980388 39 1 0 3.191645 4.967571 8.624545 40 1 0 1.511193 5.963442 7.112494 41 1 0 1.954051 8.677414 2.399059 42 1 0 0.441163 10.847237 -0.969019 43 1 0 -1.579481 11.502579 0.394501 44 1 0 -0.929780 11.081053 4.841445 45 1 0 -0.239981 10.104715 6.146938 46 1 0 -0.486888 6.499189 3.616919 47 1 0 -2.259995 6.514164 3.627465 48 1 0 -1.377271 7.427921 2.397755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917724 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647793 4.234230 4.799739 0.000000 5 N 5.482014 3.871471 5.596476 2.847594 0.000000 6 N 5.977138 5.175254 6.189656 3.085340 1.352499 7 N 7.665646 5.320445 5.658041 4.506234 2.188582 8 N 2.551361 5.245473 7.415600 2.764323 4.375262 9 N 9.342019 12.661498 13.163093 9.005270 10.139704 10 C 7.254596 5.837842 6.174819 4.068979 2.084573 11 C 6.630324 4.014710 5.259526 3.819848 1.343564 12 C 4.117868 2.996490 5.825908 2.421316 1.449175 13 C 4.045186 2.869705 4.882108 1.407236 2.499297 14 C 2.847117 2.994430 5.875227 2.438848 3.849291 15 C 3.697795 3.804121 5.594919 2.960309 5.057071 16 C 1.734564 4.218174 7.165835 2.938724 4.277939 17 C 1.718387 6.332794 9.531497 4.986535 5.953573 18 C 2.540037 6.338250 8.789366 4.083297 5.355072 19 C 8.187406 11.551474 12.266979 7.976770 9.148397 20 C 3.984808 7.620154 9.490107 4.756590 6.054031 21 C 4.699681 8.700254 10.839726 6.072632 7.038543 22 C 6.072288 9.922802 11.637526 6.957027 7.940398 23 C 6.758192 10.190961 11.223456 6.760751 7.982702 24 C 6.291552 9.292052 9.926811 5.609870 7.129724 25 C 4.977348 7.977268 8.988699 4.476090 6.116162 26 C 5.273581 2.369995 3.620764 2.360585 3.012929 27 C 6.427566 3.618454 2.346091 2.654440 3.657279 28 C 7.590281 4.070320 1.346331 4.037276 4.668806 29 C 7.835925 3.614001 2.350056 4.948442 5.139525 30 C 6.923987 2.343794 3.605867 4.797163 4.700771 31 C 5.610623 1.356952 4.059869 3.683418 3.672604 32 H 8.042891 6.912049 6.817614 4.792458 3.126637 33 H 6.810437 3.413779 5.071450 4.312515 2.133332 34 H 4.118730 4.772469 5.744965 0.977292 3.239720 35 H 2.847546 2.278037 6.220736 3.355054 4.117350 36 H 2.453639 7.246012 10.610094 6.049402 6.881865 37 H 4.423390 8.706383 11.363837 6.572700 7.289909 38 H 6.768912 10.780684 12.683203 7.976323 8.785480 39 H 7.115216 9.734298 9.769416 5.797236 7.455137 40 H 4.919299 7.364962 7.984199 3.631971 5.624788 41 H 6.569796 4.507247 2.584567 2.261078 3.778120 42 H 8.867529 4.502978 2.590885 5.991413 6.106869 43 H 7.360221 2.554601 4.506157 5.763608 5.426978 44 H 4.183781 2.295741 6.144386 3.359278 2.073747 45 H 3.538271 3.824622 6.766955 2.722053 2.044131 46 H 4.193682 4.642432 5.468624 2.623061 5.181052 47 H 3.433618 4.388195 6.569992 3.939740 5.961103 48 H 4.592900 3.472056 4.882116 3.366866 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432604 0.000000 9 N 9.149304 11.237328 7.628233 0.000000 10 C 1.317533 1.358382 5.739095 9.921181 0.000000 11 C 2.200627 1.319500 5.665804 11.311932 2.087753 12 C 2.439869 3.603096 3.364732 10.017439 3.477219 13 C 3.301312 4.419145 2.967142 9.999886 4.296955 14 C 4.615491 5.900654 2.476430 10.045375 5.733947 15 C 5.743540 6.938390 3.180556 10.374757 6.788715 16 C 4.729633 6.442583 1.300668 8.885577 5.999309 17 C 6.068845 8.068073 2.302819 7.749406 7.380985 18 C 5.264230 7.382514 1.381664 6.857067 6.567403 19 C 8.224951 10.370683 6.488139 1.157405 9.082130 20 C 5.637713 7.871324 2.467400 5.383579 6.859000 21 C 6.541258 8.786149 3.729547 4.825828 7.717164 22 C 7.255367 9.500416 4.874462 3.505106 8.323668 23 C 7.174409 9.384624 5.086543 2.591374 8.151758 24 C 6.358449 8.531384 4.254270 3.505655 7.340110 25 C 5.537635 7.736046 2.876126 4.827037 6.652848 26 C 4.023031 4.375542 4.426776 11.337377 4.657882 27 C 4.395494 4.489911 5.188273 11.514697 4.783536 28 C 5.476174 5.062847 6.534207 12.830026 5.627281 29 C 6.166211 5.513891 7.205029 13.913364 6.297185 30 C 5.907490 5.417168 6.681962 13.776651 6.201959 31 C 4.903060 4.865888 5.356563 12.553378 5.429992 32 H 2.098294 2.150995 6.361555 9.625182 1.081061 33 H 3.229553 2.145934 6.159743 12.257717 3.146797 34 H 3.250248 5.039365 1.919905 8.150983 4.393023 35 H 5.092205 6.131681 3.316639 10.936951 6.147872 36 H 6.943733 8.962613 3.345273 7.701458 8.240340 37 H 6.911907 9.107087 4.065513 5.629615 8.110875 38 H 8.082938 10.306091 5.830618 3.487292 9.118314 39 H 6.613975 8.678387 4.894426 3.488332 7.476820 40 H 5.132089 7.228517 2.532329 5.639997 6.226144 41 H 4.191043 4.563710 4.939636 10.716476 4.592872 42 H 7.111563 6.237782 8.277650 14.915628 7.120154 43 H 6.700933 6.082307 7.437737 14.683281 6.967023 44 H 3.266057 3.955212 4.073770 10.944583 4.121089 45 H 2.527279 4.182735 2.756302 9.189110 3.751282 46 H 5.641329 6.969563 3.005503 9.657246 6.671864 47 H 6.641897 7.926171 3.474312 10.554183 7.748347 48 H 6.090531 6.952409 4.187072 11.338826 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526140 0.000000 13 C 3.391002 1.551714 0.000000 14 C 4.799086 2.544429 1.563224 0.000000 15 C 5.897803 3.918827 2.562555 1.535152 0.000000 16 C 5.462652 2.976854 2.526392 1.506938 2.481674 17 C 7.239206 4.809174 4.825255 3.916773 4.665024 18 C 6.686478 4.391030 4.274987 3.672849 4.350960 19 C 10.358525 8.947733 8.922372 8.919746 9.277904 20 C 7.391772 5.362254 5.284866 4.937149 5.489351 21 C 8.368539 6.395457 6.521913 6.142960 6.775326 22 C 9.240974 7.469344 7.586041 7.340177 7.892880 23 C 9.242395 7.658052 7.620108 7.538588 7.942882 24 C 8.367812 6.821728 6.596178 6.599907 6.886136 25 C 7.400124 5.630774 5.345085 5.240324 5.575276 26 C 3.313150 2.515603 1.525463 2.537328 2.997993 27 C 3.738870 3.583958 2.536365 3.621035 3.662651 28 C 4.396446 4.719065 3.806066 4.763653 4.651898 29 C 4.696308 5.076559 4.348408 5.118540 5.091851 30 C 4.359022 4.386289 3.844259 4.417083 4.634196 31 C 3.668928 3.103775 2.557280 3.122679 3.614921 32 H 3.131461 4.464033 5.221952 6.637959 7.639067 33 H 1.080374 2.860618 3.598055 4.874928 5.922473 34 H 4.401981 2.664061 1.930564 2.481859 3.077029 35 H 4.909917 2.738135 2.163834 1.091722 2.153309 36 H 8.162100 5.770310 5.884788 4.952560 5.661545 37 H 8.609019 6.547656 6.810573 6.305271 7.047591 38 H 10.072788 8.327286 8.545044 8.268999 8.869964 39 H 8.617846 7.278276 6.938140 7.076289 7.229219 40 H 6.860005 5.149768 4.633965 4.619286 4.804809 41 H 4.034783 3.830482 2.733433 3.865114 3.816593 42 H 5.526341 6.123512 5.431216 6.168413 6.054658 43 H 4.999503 5.062631 4.689743 5.088637 5.344960 44 H 2.720269 1.089659 2.184911 2.813081 4.225138 45 H 3.297634 1.089279 2.176734 2.737725 4.183440 46 H 6.079772 4.222641 2.784076 2.169350 1.091280 47 H 6.848217 4.710747 3.511994 2.171218 1.091845 48 H 5.883996 4.244479 2.834340 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716509 1.399114 22 C 5.973059 4.402203 3.771729 2.451988 2.418992 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161041 3.753895 2.487157 3.717370 1.398334 26 C 3.869690 6.254441 5.761900 10.288425 6.767349 27 C 4.877296 7.243254 6.561705 10.530326 7.377807 28 C 6.126834 8.530618 7.910370 11.865953 8.755124 29 C 6.576013 8.989331 8.553927 12.910049 9.549220 30 C 5.870149 8.219088 7.962901 12.722846 9.093087 31 C 4.531457 6.861644 6.611897 11.479232 7.764553 32 H 6.785701 7.984568 7.082743 8.880410 7.163802 33 H 5.739848 7.647298 7.230535 11.274160 8.085525 34 H 2.440571 4.189878 3.175280 7.094585 3.780694 35 H 2.120353 4.267127 4.331998 9.797954 5.703134 36 H 3.489485 1.079294 2.205146 6.597051 2.932777 37 H 4.820224 2.742037 2.723898 4.581611 2.158309 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784570 4.022155 2.686848 4.590148 2.148078 41 H 4.899743 7.145531 6.290534 9.775017 6.920293 42 H 7.639170 10.054601 9.629453 13.928006 10.619017 43 H 6.510928 8.775446 8.659522 13.611432 9.864675 44 H 3.387564 5.160643 5.010432 9.858854 6.122932 45 H 2.569591 3.956120 3.547226 8.105891 4.479205 46 H 2.769332 4.791468 4.198178 8.597344 5.102156 47 H 2.685135 4.464766 4.392192 9.447947 5.588132 48 H 3.436934 5.698762 5.407197 10.257738 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031819 9.070823 9.025837 7.925236 6.718593 27 C 8.702342 9.609260 9.365976 8.151934 7.069596 28 C 10.082445 10.990672 10.724884 9.489888 8.430607 29 C 10.839054 11.846236 11.706684 10.527066 9.387256 30 C 10.316599 11.422688 11.445187 10.360509 9.133014 31 C 8.963084 10.091949 10.173928 9.140509 7.882369 32 H 7.931965 8.370506 8.093646 7.335699 6.839947 33 H 9.088247 10.046399 10.107017 9.216778 8.168277 34 H 5.105084 5.995783 5.839288 4.726801 3.539116 35 H 6.797049 8.065455 8.393848 7.543036 6.170832 36 H 2.929241 4.246301 5.260324 5.271272 4.275221 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144862 1.083639 2.155137 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082823 41 H 8.263740 9.056412 8.681518 7.414568 6.433130 42 H 11.915767 12.912210 12.744273 11.544226 10.425869 43 H 11.040887 12.199059 12.305128 11.267124 10.007139 44 H 7.076814 8.229032 8.539995 7.772010 6.543516 45 H 5.409924 6.503110 6.797998 6.086305 4.904983 46 H 6.455278 7.444977 7.325294 6.172255 4.940596 47 H 6.782590 7.941467 8.097242 7.135659 5.821607 48 H 7.837331 8.942405 8.944921 7.837987 6.554847 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427173 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374710 2.713572 2.389448 1.382164 32 H 5.626340 5.613508 6.430438 7.190300 7.201275 33 H 3.165485 3.688639 4.093293 4.082846 3.605977 34 H 3.200428 3.617308 4.999649 5.880573 5.636116 35 H 2.762664 4.037390 4.989140 5.046239 4.094205 36 H 7.308986 8.318908 9.601046 10.029748 9.215684 37 H 8.331520 9.142522 10.508392 11.151085 10.504472 38 H 10.046110 10.630298 12.013460 12.838993 12.368961 39 H 8.149206 8.191950 9.477369 10.607117 10.581941 40 H 5.905008 6.139370 7.478322 8.484658 8.322855 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375434 2.163428 1.083322 44 H 2.739912 3.987983 4.920358 4.975478 4.040180 45 H 3.461001 4.488553 5.708032 6.129182 5.423436 46 H 3.319642 3.649068 4.727849 5.433583 5.217393 47 H 4.007873 4.724280 5.633884 5.957073 5.405066 48 H 2.671964 3.194755 3.927376 4.236563 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466864 0.000000 33 H 3.108898 4.161389 0.000000 34 H 4.434593 5.023624 4.981139 0.000000 35 H 2.827904 7.126658 4.780204 3.483847 0.000000 36 H 7.860909 8.795464 8.574462 5.230525 5.211484 37 H 9.129048 8.393046 9.261673 5.632859 6.806450 38 H 11.022796 9.123175 10.880930 7.017983 8.931548 39 H 9.437749 7.382268 9.493457 5.012850 8.081816 40 H 7.130780 6.479407 7.590679 2.756843 5.632943 41 H 3.363415 5.279312 4.251809 3.182747 4.521277 42 H 3.383811 7.968669 4.847195 6.933352 6.052415 43 H 2.132497 7.987062 4.103276 6.554114 4.562706 44 H 2.800019 5.158780 2.677984 3.644753 2.561309 45 H 4.098949 4.602343 3.784057 2.559311 3.028780 46 H 4.242230 7.415053 6.258954 2.653776 3.060115 47 H 4.428841 8.596127 6.840295 3.881956 2.514160 48 H 3.069507 7.887984 5.750295 3.754766 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708600 2.455977 0.000000 39 H 6.282681 4.951701 4.298197 0.000000 40 H 4.744358 4.292299 4.950952 2.470219 0.000000 41 H 8.221480 8.815192 10.099810 7.351956 5.456944 42 H 11.091016 12.233341 13.910156 11.583269 9.503013 43 H 9.723182 11.144947 13.113461 11.541387 9.239357 44 H 6.056297 7.087357 9.032864 8.286897 6.107860 45 H 4.864581 5.513123 7.318933 6.656189 4.598809 46 H 5.799026 6.885476 8.468951 6.399514 4.061821 47 H 5.351737 6.963022 8.869592 7.555339 5.164356 48 H 6.691929 8.110865 9.929632 8.105630 5.719849 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524215 0.000000 44 H 4.478752 5.974584 4.513879 0.000000 45 H 4.571385 7.186942 6.069498 1.770133 0.000000 46 H 3.490849 6.387302 6.050756 4.763308 4.411550 47 H 4.893548 6.870185 5.983263 4.909145 4.829105 48 H 3.557941 5.131627 4.544970 4.417832 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521765053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000035 0.000033 -0.000034 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3093 766. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2403 568. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000404 0.000000680 0.000000336 2 9 0.000000441 0.000001148 0.000000655 3 9 -0.000000072 0.000000303 -0.000000273 4 8 0.000000110 -0.000000308 -0.000000162 5 7 0.000000515 -0.000000193 0.000000468 6 7 0.000000887 -0.000000475 0.000000370 7 7 0.000001174 -0.000000150 0.000000899 8 7 -0.000000658 0.000000432 -0.000000426 9 7 -0.000000500 -0.000002007 -0.000001222 10 6 0.000001111 -0.000000969 -0.000000170 11 6 0.000000531 -0.000000529 0.000000485 12 6 0.000000568 0.000000139 0.000000236 13 6 -0.000000370 0.000000297 0.000000226 14 6 0.000000037 0.000001100 0.000000136 15 6 -0.000000929 0.000000742 -0.000000047 16 6 0.000000756 0.000000039 0.000000176 17 6 0.000000049 0.000000265 -0.000000121 18 6 -0.000000254 -0.000000238 0.000000373 19 6 -0.000000371 -0.000001961 -0.000000765 20 6 -0.000000263 -0.000000426 -0.000000613 21 6 -0.000000081 -0.000000805 -0.000000214 22 6 -0.000000406 -0.000000957 -0.000000530 23 6 -0.000000256 -0.000001315 -0.000000790 24 6 -0.000000559 -0.000001113 -0.000000936 25 6 -0.000000332 -0.000000703 -0.000000562 26 6 0.000000049 0.000000665 0.000000173 27 6 -0.000000049 0.000000332 0.000000078 28 6 -0.000000654 0.000000750 0.000000401 29 6 0.000000110 0.000000947 0.000000182 30 6 0.000000180 0.000001117 0.000000622 31 6 0.000000176 0.000000940 0.000000410 32 1 0.000001002 -0.000001130 0.000000203 33 1 0.000000947 0.000000282 0.000000651 34 1 -0.000000137 -0.000000157 -0.000000118 35 1 -0.000000010 0.000001014 0.000000449 36 1 -0.000000081 0.000000306 0.000000069 37 1 0.000000094 -0.000000547 -0.000000084 38 1 -0.000000086 -0.000001217 -0.000000485 39 1 -0.000000584 -0.000001360 -0.000000988 40 1 -0.000000447 -0.000000680 -0.000000525 41 1 -0.000000347 0.000000114 -0.000000193 42 1 -0.000000086 0.000001102 0.000000420 43 1 0.000000237 0.000001436 0.000000755 44 1 0.000000627 0.000000425 0.000000467 45 1 0.000000351 0.000000122 0.000000342 46 1 -0.000000678 0.000000558 -0.000000227 47 1 -0.000000692 0.000001047 -0.000000090 48 1 -0.000000647 0.000000940 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000106 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= 7.32D-11 DEPred=-1.10D-10 R=-6.64D-01 Trust test=-6.64D-01 RLast= 2.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.54896498D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57773 0.42227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45791 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-0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 -0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.898812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926440 6.673679 2 9 0 -1.989192 10.819251 2.821684 3 9 0 2.367815 9.375960 -0.054682 4 8 0 1.084458 8.418385 4.470086 5 7 0 1.125826 11.197559 5.089226 6 7 0 2.143341 10.918545 5.935434 7 7 0 2.702022 12.623210 4.566718 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769347 4.254676 11.990043 10 6 0 3.060302 11.796716 5.583450 11 6 0 1.480104 12.213166 4.284122 12 6 0 -0.101819 10.427961 5.115948 13 6 0 -0.055076 9.191359 4.179760 14 6 0 -1.351209 8.339297 4.373916 15 6 0 -1.369011 7.117975 3.443998 16 6 0 -1.478380 7.879594 5.803379 17 6 0 -2.193863 7.228659 8.034179 18 6 0 -0.874550 7.012716 7.765495 19 6 0 2.985409 4.722474 11.278572 20 6 0 0.121006 6.429784 8.682258 21 6 0 -0.114474 6.371314 10.060174 22 6 0 0.818217 5.809999 10.914138 23 6 0 2.013891 5.301812 10.397217 24 6 0 2.264410 5.361836 9.023736 25 6 0 1.322466 5.922328 8.177957 26 6 0 0.069883 9.649343 2.730045 27 6 0 1.179054 9.294861 1.966311 28 6 0 1.283542 9.734260 0.658468 29 6 0 0.320778 10.524753 0.057934 30 6 0 -0.791024 10.885636 0.808390 31 6 0 -0.892837 10.445726 2.114717 32 1 0 4.018886 11.848110 6.080610 33 1 0 0.824975 12.618477 3.526668 34 1 0 0.912617 7.973326 5.323018 35 1 0 -2.207695 8.974836 4.140719 36 1 0 -2.744129 7.002864 8.934789 37 1 0 -1.027562 6.782077 10.475295 38 1 0 0.628878 5.770781 11.980387 39 1 0 3.191678 4.967644 8.624567 40 1 0 1.511223 5.963497 7.112507 41 1 0 1.954043 8.677395 2.399046 42 1 0 0.441162 10.847247 -0.969016 43 1 0 -1.579470 11.502603 0.394517 44 1 0 -0.929764 11.081043 4.841456 45 1 0 -0.239961 10.104699 6.146941 46 1 0 -0.486913 6.499188 3.616904 47 1 0 -2.260020 6.514178 3.627462 48 1 0 -1.377297 7.427933 2.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482039 3.871460 5.596477 2.847604 0.000000 6 N 5.977177 5.175242 6.189624 3.085332 1.352499 7 N 7.665670 5.320424 5.658062 4.506262 2.188582 8 N 2.551362 5.245470 7.415603 2.764323 4.375255 9 N 9.342020 12.661486 13.163102 9.005269 10.139680 10 C 7.254632 5.837824 6.174798 4.068987 2.084573 11 C 6.630340 4.014691 5.259561 3.819879 1.343564 12 C 4.117889 2.996487 5.825909 2.421318 1.449174 13 C 4.045195 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875227 2.438848 3.849290 15 C 3.697777 3.804122 5.594920 2.960310 5.057073 16 C 1.734565 4.218177 7.165836 2.938725 4.277943 17 C 1.718386 6.332799 9.531499 4.986541 5.953591 18 C 2.540037 6.338250 8.789371 4.083300 5.355076 19 C 8.187407 11.551463 12.266988 7.976770 9.148376 20 C 3.984808 7.620150 9.490112 4.756592 6.054025 21 C 4.699681 8.700255 10.839740 6.072645 7.038558 22 C 6.072287 9.922800 11.637541 6.957037 7.940405 23 C 6.758193 10.190952 11.223464 6.760751 7.982685 24 C 6.291554 9.292038 9.926811 5.609858 7.129685 25 C 4.977350 7.977255 8.988697 4.476076 6.116126 26 C 5.273587 2.369995 3.620765 2.360585 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657279 28 C 7.590283 4.070320 1.346332 4.037275 4.668804 29 C 7.835929 3.614001 2.350056 4.948442 5.139520 30 C 6.923993 2.343793 3.605867 4.797163 4.700762 31 C 5.610631 1.356952 4.059869 3.683418 3.672595 32 H 8.042932 6.912030 6.817578 4.792460 3.126637 33 H 6.810442 3.413760 5.071523 4.312556 2.133332 34 H 4.118738 4.772469 5.744967 0.977292 3.239722 35 H 2.847546 2.278039 6.220738 3.355054 4.117344 36 H 2.453638 7.246019 10.610096 6.049409 6.881887 37 H 4.423389 8.706392 11.363857 6.572721 7.289945 38 H 6.768911 10.780686 12.683222 7.976339 8.785498 39 H 7.115219 9.734278 9.769410 5.797215 7.455080 40 H 4.919303 7.364945 7.984188 3.631941 5.624731 41 H 6.569798 4.507247 2.584567 2.261077 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106863 43 H 7.360227 2.554600 4.506157 5.763608 5.426967 44 H 4.183797 2.295736 6.144388 3.359278 2.073744 45 H 3.538298 3.824622 6.766956 2.722055 2.044133 46 H 4.193666 4.642431 5.468623 2.623060 5.181056 47 H 3.433589 4.388198 6.569995 3.939740 5.961104 48 H 4.592884 3.472056 4.882120 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432607 0.000000 9 N 9.149281 11.237317 7.628234 0.000000 10 C 1.317533 1.358382 5.739098 9.921166 0.000000 11 C 2.200627 1.319500 5.665803 11.311915 2.087752 12 C 2.439871 3.603095 3.364719 10.017413 3.477219 13 C 3.301303 4.419155 2.967138 9.999879 4.296954 14 C 4.615489 5.900658 2.476432 10.045378 5.733947 15 C 5.743535 6.938402 3.180569 10.374782 6.788717 16 C 4.729643 6.442592 1.300667 8.885578 5.999321 17 C 6.068882 8.068095 2.302819 7.749407 7.381020 18 C 5.264247 7.382526 1.381664 6.857067 6.567422 19 C 8.224932 10.370676 6.488141 1.157405 9.082120 20 C 5.637717 7.871330 2.467401 5.383580 6.859011 21 C 6.541293 8.786177 3.729549 4.825828 7.717203 22 C 7.255390 9.500437 4.874464 3.505107 8.323698 23 C 7.174395 9.384621 5.086545 2.591374 8.151754 24 C 6.358403 8.531358 4.254270 3.505655 7.340074 25 C 5.537593 7.736023 2.876125 4.827037 6.652817 26 C 4.023011 4.375547 4.426775 11.337373 4.657868 27 C 4.395467 4.489928 5.188275 11.514699 4.783520 28 C 5.476144 5.062859 6.534209 12.830030 5.627260 29 C 6.166183 5.513890 7.205030 13.913365 6.297159 30 C 5.907466 5.417154 6.681962 13.776647 6.201933 31 C 4.903041 4.865877 5.356562 12.553371 5.429972 32 H 2.098294 2.150995 6.361560 9.625171 1.081061 33 H 3.229553 2.145934 6.159741 12.257700 3.146797 34 H 3.250238 5.039383 1.919906 8.150981 4.393027 35 H 5.092202 6.131674 3.316637 10.936948 6.147867 36 H 6.943777 8.962638 3.345273 7.701460 8.240382 37 H 6.911970 9.107135 4.065517 5.629614 8.110941 38 H 8.082978 10.306124 5.830620 3.487293 9.118361 39 H 6.613900 8.678340 4.894425 3.488332 7.476755 40 H 5.132015 7.228473 2.532328 5.639996 6.226082 41 H 4.191017 4.563741 4.939639 10.716482 4.592864 42 H 7.111534 6.237779 8.277651 14.915630 7.120126 43 H 6.700911 6.082286 7.437736 14.683274 6.966995 44 H 3.266063 3.955203 4.073753 10.944553 4.121088 45 H 2.527293 4.182735 2.756285 9.189078 3.751291 46 H 5.641323 6.969584 3.005520 9.657279 6.671869 47 H 6.641895 7.926180 3.474325 10.554212 7.748349 48 H 6.090522 6.952422 4.187084 11.338853 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897816 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526392 1.506938 2.481673 17 C 7.239218 4.809184 4.825261 3.916772 4.665017 18 C 6.686482 4.391027 4.274988 3.672851 4.350966 19 C 10.358511 8.947709 8.922366 8.919750 9.277928 20 C 7.391770 5.362242 5.284864 4.937152 5.489364 21 C 8.368553 6.395460 6.521920 6.142963 6.775334 22 C 9.240982 7.469340 7.586045 7.340181 7.892893 23 C 9.242384 7.658030 7.620103 7.538592 7.942904 24 C 8.367784 6.821691 6.596163 6.599910 6.886164 25 C 7.400098 5.630739 5.345069 5.240326 5.575302 26 C 3.313165 2.515603 1.525463 2.537328 2.997994 27 C 3.738901 3.583959 2.536365 3.621035 3.662653 28 C 4.396473 4.719065 3.806066 4.763653 4.651899 29 C 4.696321 5.076560 4.348408 5.118541 5.091852 30 C 4.359021 4.386288 3.844260 4.417084 4.634196 31 C 3.668925 3.103774 2.557280 3.122680 3.614921 32 H 3.131461 4.464035 5.221947 6.637959 7.639067 33 H 1.080374 2.860615 3.598077 4.874935 5.922494 34 H 4.401999 2.664056 1.930563 2.481862 3.077039 35 H 4.909909 2.738130 2.163833 1.091722 2.153309 36 H 8.162113 5.770324 5.884795 4.952559 5.661535 37 H 8.609050 6.547677 6.810589 6.305276 7.047592 38 H 10.072805 8.327290 8.545053 8.269004 8.869973 39 H 8.617803 7.278227 6.938118 7.076291 7.229253 40 H 6.859963 5.149717 4.633939 4.619288 4.804844 41 H 4.034823 3.830483 2.733433 3.865115 3.816596 42 H 5.526354 6.123513 5.431216 6.168414 6.054659 43 H 4.999492 5.062630 4.689744 5.088637 5.344960 44 H 2.720255 1.089659 2.184909 2.813073 4.225132 45 H 3.297629 1.089279 2.176735 2.737724 4.183440 46 H 6.079792 4.222640 2.784075 2.169349 1.091280 47 H 6.848226 4.710745 3.511995 2.171218 1.091845 48 H 5.884011 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027137 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418947 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288422 6.767349 27 C 4.877297 7.243257 6.561708 10.530330 7.377810 28 C 6.126835 8.530621 7.910373 11.865958 8.755127 29 C 6.576015 8.989334 8.553930 12.910050 9.549222 30 C 5.870150 8.219092 7.962902 12.722843 9.093086 31 C 4.531459 6.861648 6.611898 11.479227 7.764552 32 H 6.785714 7.984611 7.082768 8.880404 7.163819 33 H 5.739850 7.647299 7.230533 11.274146 8.085518 34 H 2.440574 4.189885 3.175285 7.094584 3.780696 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784570 4.022160 2.686851 4.590148 2.148079 41 H 4.899744 7.145535 6.290538 9.775024 6.920298 42 H 7.639171 10.054603 9.629456 13.928009 10.619019 43 H 6.510929 8.775449 8.659522 13.611426 9.864673 44 H 3.387558 5.160648 5.010423 9.858826 6.122915 45 H 2.569593 3.956134 3.547221 8.105861 4.479188 46 H 2.769332 4.791464 4.198188 8.597377 5.102175 47 H 2.685132 4.464752 4.392196 9.447974 5.588145 48 H 3.436934 5.698755 5.407203 10.257763 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070829 9.025835 7.925226 6.718582 27 C 8.702353 9.609270 9.365979 8.151928 7.069589 28 C 10.082456 10.990683 10.724888 9.489884 8.430602 29 C 10.839063 11.846244 11.706686 10.527061 9.387250 30 C 10.316604 11.422692 11.445184 10.360500 9.133006 31 C 8.963089 10.091951 10.173923 9.140497 7.882359 32 H 7.932016 8.370547 8.093647 7.335662 6.839916 33 H 9.088251 10.046399 10.107005 9.216755 8.168256 34 H 5.105095 5.995791 5.839288 4.726789 3.539102 35 H 6.797047 8.065454 8.393846 7.543033 6.170830 36 H 2.929237 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263755 9.056426 8.681525 7.414565 6.433125 42 H 11.915776 12.912218 12.744276 11.544222 10.425864 43 H 11.040891 12.199060 12.305123 11.267114 10.007130 44 H 7.076811 8.229022 8.539970 7.771972 6.543480 45 H 5.409925 6.503103 6.797971 6.086261 4.904940 46 H 6.455291 7.444996 7.325324 6.172292 4.940630 47 H 6.782592 7.941477 8.097266 7.135694 5.821641 48 H 7.837340 8.942418 8.944943 7.838015 6.554873 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626321 5.613482 6.430404 7.190264 7.201242 33 H 3.165522 3.688700 4.093356 4.082892 3.605998 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989141 5.046241 4.094207 36 H 7.308991 8.318912 9.601049 10.029751 9.215688 37 H 8.331536 9.142540 10.508410 11.151101 10.504485 38 H 10.046120 10.630313 12.013476 12.839005 12.368969 39 H 8.149189 8.191937 9.477359 10.607107 10.581926 40 H 5.904989 6.139353 7.478310 8.484646 8.322842 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987984 4.920360 4.975480 4.040180 45 H 3.461001 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649067 4.727848 5.433581 5.217391 47 H 4.007875 4.724283 5.633887 5.957076 5.405069 48 H 2.671968 3.194760 3.927380 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466839 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023625 4.981163 0.000000 35 H 2.827906 7.126654 4.780195 3.483849 0.000000 36 H 7.860914 8.795517 8.574461 5.230533 5.211482 37 H 9.129060 8.393127 9.261689 5.632879 6.806450 38 H 11.022802 9.123237 10.880936 7.017996 8.931546 39 H 9.437732 7.382195 9.493424 5.012830 8.081813 40 H 7.130763 6.479341 7.590648 2.756812 5.632942 41 H 3.363415 5.279292 4.251876 3.182749 4.521278 42 H 3.383811 7.968630 4.847240 6.933353 6.052417 43 H 2.132497 7.987029 4.103280 6.554115 4.562708 44 H 2.800018 5.158782 2.677962 3.644747 2.561298 45 H 4.098949 4.602354 3.784046 2.559304 3.028778 46 H 4.242228 7.415055 6.258985 2.653788 3.060115 47 H 4.428844 8.596129 6.840309 3.881965 2.514162 48 H 3.069509 7.887979 5.750322 3.754777 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292300 4.950951 2.470218 0.000000 41 H 8.221484 8.815214 10.099829 7.351945 5.456927 42 H 11.091019 12.233356 13.910168 11.583259 9.503003 43 H 9.723185 11.144957 13.113465 11.541372 9.239344 44 H 6.056305 7.087370 9.032861 8.286848 6.107812 45 H 4.864599 5.513145 7.318935 6.656133 4.598751 46 H 5.799018 6.885482 8.468967 6.399558 4.061866 47 H 5.351719 6.963012 8.869595 7.555384 5.164403 48 H 6.691919 8.110867 9.929643 8.105664 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513879 0.000000 45 H 4.571386 7.186943 6.069498 1.770132 0.000000 46 H 3.490849 6.387300 6.050754 4.763302 4.411551 47 H 4.893551 6.870188 5.983266 4.909136 4.829105 48 H 3.557946 5.131629 4.544970 4.417827 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518268099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000013 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3137 760. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000060 0.000000731 0.000000293 2 9 0.000000369 0.000001129 0.000000648 3 9 -0.000000273 0.000000381 -0.000000131 4 8 -0.000000100 -0.000000099 -0.000000135 5 7 0.000000804 -0.000000198 0.000000402 6 7 0.000000632 -0.000000466 0.000000292 7 7 0.000001255 -0.000000472 0.000000344 8 7 -0.000000331 0.000000173 -0.000000329 9 7 -0.000000343 -0.000002187 -0.000001018 10 6 0.000000912 -0.000000846 0.000000301 11 6 0.000000586 -0.000000220 0.000000604 12 6 0.000000542 0.000000229 0.000000368 13 6 -0.000000067 0.000000321 0.000000178 14 6 -0.000000136 0.000000717 0.000000168 15 6 -0.000000693 0.000000806 -0.000000070 16 6 0.000000098 0.000000333 0.000000080 17 6 -0.000000081 0.000000271 0.000000001 18 6 -0.000000271 -0.000000119 0.000000103 19 6 -0.000000833 -0.000001534 -0.000001315 20 6 -0.000000230 -0.000000484 -0.000000434 21 6 -0.000000076 -0.000000714 -0.000000198 22 6 0.000000018 -0.000001151 -0.000000596 23 6 -0.000000233 -0.000001402 -0.000000652 24 6 -0.000000536 -0.000001196 -0.000000563 25 6 -0.000000303 -0.000000806 -0.000000556 26 6 0.000000051 0.000000587 0.000000189 27 6 -0.000000182 0.000000393 0.000000093 28 6 -0.000000295 0.000000613 0.000000188 29 6 -0.000000005 0.000000963 0.000000308 30 6 0.000000127 0.000001132 0.000000583 31 6 0.000000211 0.000000889 0.000000452 32 1 0.000001007 -0.000001118 0.000000201 33 1 0.000000967 0.000000204 0.000000641 34 1 -0.000000161 -0.000000128 -0.000000162 35 1 0.000000004 0.000000948 0.000000393 36 1 -0.000000056 0.000000262 0.000000087 37 1 0.000000062 -0.000000474 -0.000000143 38 1 -0.000000072 -0.000001182 -0.000000551 39 1 -0.000000690 -0.000001367 -0.000000974 40 1 -0.000000528 -0.000000658 -0.000000600 41 1 -0.000000296 0.000000106 -0.000000163 42 1 -0.000000062 0.000001107 0.000000393 43 1 0.000000260 0.000001419 0.000000734 44 1 0.000000665 0.000000427 0.000000583 45 1 0.000000473 0.000000075 0.000000311 46 1 -0.000000752 0.000000560 -0.000000260 47 1 -0.000000735 0.000001052 -0.000000078 48 1 -0.000000643 0.000000992 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002187 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000065 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= 1.68D-11 DEPred=-4.90D-11 R=-3.43D-01 Trust test=-3.43D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.81062631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818118D-03 Quartic linear search produced a step of -0.72347. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 0.00000 2.78464 R32 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 -0.00000 0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 -0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96043 A9 2.00638 0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91522 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 -0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A60 2.08962 0.00000 -0.00000 0.00000 -0.00000 2.08962 A61 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 A62 2.09944 -0.00000 0.00000 -0.00000 0.00000 2.09944 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08384 0.00000 -0.00000 0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 -0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 -0.00000 0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 -0.00000 0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 -0.00000 0.00000 -0.00000 2.09967 A77 2.12216 0.00000 -0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 -0.00000 0.00000 0.00000 2.07931 A79 2.12244 0.00000 -0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 0.00000 2.05366 A83 2.15155 0.00000 -0.00000 0.00000 -0.00000 2.15155 A84 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 A85 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 0.00000 -3.11455 D5 1.27112 -0.00000 0.00001 0.00000 0.00001 1.27113 D6 -0.83631 0.00000 0.00001 0.00000 0.00001 -0.83630 D7 -2.93514 -0.00000 0.00001 0.00000 0.00001 -2.93513 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 -0.00000 -0.00000 -0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.515150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926460 6.673685 2 9 0 -1.989204 10.819243 2.821677 3 9 0 2.367816 9.375972 -0.054681 4 8 0 1.084459 8.418401 4.470089 5 7 0 1.125815 11.197563 5.089234 6 7 0 2.143307 10.918565 5.935474 7 7 0 2.702034 12.623188 4.566726 8 7 0 -0.492367 7.381513 6.489985 9 7 0 3.769348 4.254662 11.990033 10 6 0 3.060283 11.796719 5.583490 11 6 0 1.480120 12.213144 4.284110 12 6 0 -0.101832 10.427968 5.115944 13 6 0 -0.055080 9.191365 4.179758 14 6 0 -1.351207 8.339293 4.373913 15 6 0 -1.368994 7.117967 3.444001 16 6 0 -1.478379 7.879596 5.803377 17 6 0 -2.193856 7.228678 8.034184 18 6 0 -0.874547 7.012722 7.765495 19 6 0 2.985410 4.722463 11.278562 20 6 0 0.121009 6.429785 8.682255 21 6 0 -0.114459 6.371336 10.060174 22 6 0 0.818231 5.810017 10.914136 23 6 0 2.013892 5.301806 10.397210 24 6 0 2.264400 5.361808 9.023726 25 6 0 1.322457 5.922304 8.177949 26 6 0 0.069879 9.649347 2.730043 27 6 0 1.179052 9.294869 1.966311 28 6 0 1.283541 9.734267 0.658467 29 6 0 0.320773 10.524754 0.057931 30 6 0 -0.791032 10.885633 0.808385 31 6 0 -0.892844 10.445723 2.114712 32 1 0 4.018855 11.848121 6.080672 33 1 0 0.825013 12.618440 3.526629 34 1 0 0.912617 7.973333 5.323017 35 1 0 -2.207697 8.974824 4.140709 36 1 0 -2.744119 7.002892 8.934798 37 1 0 -1.027537 6.782119 10.475299 38 1 0 0.628902 5.770815 11.980387 39 1 0 3.191657 4.967597 8.624553 40 1 0 1.511203 5.963458 7.112497 41 1 0 1.954044 8.677408 2.399048 42 1 0 0.441157 10.847248 -0.969019 43 1 0 -1.579481 11.502595 0.394509 44 1 0 -0.929775 11.081050 4.841446 45 1 0 -0.239983 10.104706 6.146937 46 1 0 -0.486893 6.499187 3.616915 47 1 0 -2.260000 6.514164 3.627461 48 1 0 -1.377275 7.427920 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917725 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647796 4.234231 4.799739 0.000000 5 N 5.482015 3.871470 5.596483 2.847593 0.000000 6 N 5.977138 5.175253 6.189666 3.085341 1.352499 7 N 7.665647 5.320444 5.658049 4.506231 2.188582 8 N 2.551362 5.245473 7.415603 2.764325 4.375254 9 N 9.342020 12.661492 13.163101 9.005270 10.139682 10 C 7.254597 5.837841 6.174828 4.068977 2.084573 11 C 6.630325 4.014708 5.259531 3.819844 1.343563 12 C 4.117870 2.996487 5.825910 2.421316 1.449174 13 C 4.045187 2.869705 4.882108 1.407236 2.499298 14 C 2.847117 2.994433 5.875226 2.438848 3.849289 15 C 3.697791 3.804128 5.594918 2.960308 5.057071 16 C 1.734565 4.218176 7.165836 2.938725 4.277935 17 C 1.718387 6.332793 9.531498 4.986538 5.953569 18 C 2.540037 6.338249 8.789370 4.083300 5.355064 19 C 8.187406 11.551469 12.266988 7.976771 9.148377 20 C 3.984808 7.620152 9.490112 4.756592 6.054019 21 C 4.699681 8.700252 10.839733 6.072637 7.038536 22 C 6.072288 9.922799 11.637534 6.957031 7.940387 23 C 6.758192 10.190957 11.223463 6.760752 7.982684 24 C 6.291554 9.292048 9.926817 5.609869 7.129701 25 C 4.977349 7.977265 8.988704 4.476088 6.116141 26 C 5.273581 2.369995 3.620765 2.360585 3.012932 27 C 6.427566 3.618454 2.346091 2.654440 3.657284 28 C 7.590281 4.070320 1.346331 4.037276 4.668812 29 C 7.835925 3.614001 2.350056 4.948442 5.139530 30 C 6.923987 2.343793 3.605867 4.797164 4.700773 31 C 5.610624 1.356952 4.059869 3.683418 3.672605 32 H 8.042891 6.912048 6.817625 4.792456 3.126637 33 H 6.810440 3.413778 5.071452 4.312511 2.133332 34 H 4.118734 4.772470 5.744966 0.977292 3.239716 35 H 2.847545 2.278040 6.220734 3.355054 4.117350 36 H 2.453639 7.246011 10.610095 6.049405 6.881861 37 H 4.423389 8.706383 11.363845 6.572708 7.289908 38 H 6.768911 10.780681 12.683212 7.976329 8.785471 39 H 7.115218 9.734292 9.769421 5.797232 7.455109 40 H 4.919302 7.364960 7.984202 3.631966 5.624764 41 H 6.569796 4.507246 2.584567 2.261078 3.778127 42 H 8.867529 4.502978 2.590885 5.991414 6.106874 43 H 7.360220 2.554600 4.506157 5.763608 5.426980 44 H 4.183786 2.295735 6.144385 3.359278 2.073746 45 H 3.538270 3.824617 6.766959 2.722056 2.044131 46 H 4.193678 4.642437 5.468626 2.623059 5.181051 47 H 3.433612 4.388203 6.569992 3.939739 5.961102 48 H 4.592897 3.472066 4.882114 3.366864 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445783 6.432595 0.000000 9 N 9.149277 11.237298 7.628233 0.000000 10 C 1.317533 1.358382 5.739085 9.921148 0.000000 11 C 2.200627 1.319500 5.665796 11.311907 2.087753 12 C 2.439870 3.603096 3.364727 10.017426 3.477219 13 C 3.301312 4.419144 2.967141 9.999883 4.296955 14 C 4.615490 5.900652 2.476430 10.045376 5.733944 15 C 5.743539 6.938389 3.180558 10.374764 6.788714 16 C 4.729629 6.442579 1.300667 8.885577 5.999305 17 C 6.068841 8.068069 2.302819 7.749407 7.380981 18 C 5.264221 7.382506 1.381664 6.857067 6.567394 19 C 8.224926 10.370656 6.488140 1.157405 9.082101 20 C 5.637698 7.871310 2.467401 5.383580 6.858984 21 C 6.541249 8.786140 3.729547 4.825828 7.717154 22 C 7.255354 9.500402 4.874463 3.505107 8.323652 23 C 7.174386 9.384601 5.086544 2.591374 8.151732 24 C 6.358420 8.531355 4.254271 3.505655 7.340077 25 C 5.537608 7.736021 2.876126 4.827037 6.652820 26 C 4.023035 4.375543 4.426776 11.337376 4.657884 27 C 4.395502 4.489915 5.188275 11.514700 4.783541 28 C 5.476182 5.062853 6.534209 12.830030 5.627288 29 C 6.166217 5.513897 7.205031 13.913367 6.297190 30 C 5.907493 5.417170 6.681963 13.776650 6.201962 31 C 4.903063 4.865889 5.356564 12.553376 5.429993 32 H 2.098294 2.150995 6.361544 9.625145 1.081061 33 H 3.229553 2.145934 6.159737 12.257695 3.146797 34 H 3.250244 5.039359 1.919908 8.150983 4.393016 35 H 5.092205 6.131681 3.316638 10.936950 6.147871 36 H 6.943729 8.962609 3.345273 7.701460 8.240335 37 H 6.911905 9.107086 4.065515 5.629614 8.110874 38 H 8.082928 10.306079 5.830619 3.487293 9.118302 39 H 6.613939 8.678350 4.894426 3.488331 7.476779 40 H 5.132058 7.228487 2.532330 5.639996 6.226110 41 H 4.191052 4.563715 4.939639 10.716482 4.592879 42 H 7.111570 6.237788 8.277652 14.915632 7.120161 43 H 6.700935 6.082310 7.437738 14.683278 6.967025 44 H 3.266058 3.955212 4.073767 10.944571 4.121089 45 H 2.527282 4.182736 2.756294 9.189097 3.751284 46 H 5.641327 6.969561 3.005505 9.657255 6.671860 47 H 6.641896 7.926170 3.474314 10.554192 7.748344 48 H 6.090532 6.952412 4.187074 11.338834 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.391000 1.551714 0.000000 14 C 4.799084 2.544427 1.563223 0.000000 15 C 5.897802 3.918826 2.562555 1.535152 0.000000 16 C 5.462649 2.976851 2.526392 1.506938 2.481673 17 C 7.239203 4.809172 4.825256 3.916772 4.665022 18 C 6.686471 4.391026 4.274987 3.672850 4.350962 19 C 10.358502 8.947721 8.922370 8.919748 9.277911 20 C 7.391759 5.362247 5.284866 4.937150 5.489354 21 C 8.368531 6.395453 6.521915 6.142961 6.775328 22 C 9.240962 7.469338 7.586042 7.340178 7.892884 23 C 9.242376 7.658041 7.620106 7.538590 7.942889 24 C 8.367787 6.821714 6.596174 6.599909 6.886144 25 C 7.400102 5.630762 5.345081 5.240325 5.575283 26 C 3.313150 2.515604 1.525463 2.537328 2.997995 27 C 3.738872 3.583960 2.536365 3.621034 3.662651 28 C 4.396449 4.719066 3.806066 4.763652 4.651899 29 C 4.696311 5.076560 4.348408 5.118541 5.091855 30 C 4.359023 4.386288 3.844260 4.417085 4.634201 31 C 3.668927 3.103774 2.557280 3.122681 3.614926 32 H 3.131461 4.464034 5.221951 6.637957 7.639065 33 H 1.080374 2.860617 3.598053 4.874927 5.922474 34 H 4.401975 2.664060 1.930564 2.481859 3.077028 35 H 4.909917 2.738134 2.163833 1.091722 2.153310 36 H 8.162097 5.770309 5.884789 4.952559 5.661542 37 H 8.609018 6.547658 6.810577 6.305273 7.047591 38 H 10.072778 8.327282 8.545046 8.269000 8.869966 39 H 8.617816 7.278259 6.938135 7.076291 7.229229 40 H 6.859979 5.149752 4.633959 4.619289 4.804820 41 H 4.034785 3.830484 2.733434 3.865113 3.816591 42 H 5.526345 6.123513 5.431216 6.168414 6.054662 43 H 4.999504 5.062629 4.689743 5.088638 5.344966 44 H 2.720268 1.089659 2.184911 2.813081 4.225139 45 H 3.297634 1.089279 2.176734 2.737721 4.183436 46 H 6.079770 4.222639 2.784076 2.169349 1.091280 47 H 6.848216 4.710746 3.511995 2.171218 1.091845 48 H 5.883998 4.244480 2.834341 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027138 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869690 6.254442 5.761901 10.288425 6.767350 27 C 4.877296 7.243255 6.561708 10.530331 7.377810 28 C 6.126834 8.530619 7.910372 11.865958 8.755127 29 C 6.576014 8.989332 8.553929 12.910052 9.549222 30 C 5.870150 8.219088 7.962902 12.722846 9.093087 31 C 4.531458 6.861644 6.611897 11.479230 7.764553 32 H 6.785696 7.984563 7.082733 8.880377 7.163785 33 H 5.739846 7.647297 7.230530 11.274140 8.085515 34 H 2.440572 4.189882 3.175284 7.094586 3.780697 35 H 2.120352 4.267126 4.331998 9.797953 5.703133 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022158 2.686850 4.590148 2.148079 41 H 4.899743 7.145533 6.290537 9.775024 6.920298 42 H 7.639171 10.054601 9.629455 13.928011 10.619019 43 H 6.510929 8.775446 8.659522 13.611430 9.864674 44 H 3.387564 5.160644 5.010430 9.858843 6.122927 45 H 2.569586 3.956117 3.547220 8.105880 4.479196 46 H 2.769330 4.791466 4.198179 8.597353 5.102159 47 H 2.685134 4.464763 4.392193 9.447956 5.588136 48 H 3.436934 5.698760 5.407198 10.257745 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031821 9.070825 9.025838 7.925235 6.718592 27 C 8.702347 9.609265 9.365980 8.151936 7.069598 28 C 10.082450 10.990678 10.724889 9.489891 8.430610 29 C 10.839058 11.846240 11.706688 10.527069 9.387258 30 C 10.316600 11.422689 11.445187 10.360509 9.133014 31 C 8.963085 10.091948 10.173927 9.140507 7.882368 32 H 7.931954 8.370488 8.093617 7.335662 6.839916 33 H 9.088240 10.046389 10.107000 9.216757 8.168259 34 H 5.105089 5.995787 5.839290 4.726799 3.539114 35 H 6.797048 8.065454 8.393848 7.543035 6.170832 36 H 2.929240 4.246301 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263747 9.056419 8.681525 7.414572 6.433133 42 H 11.915771 12.912214 12.744277 11.544229 10.425871 43 H 11.040887 12.199058 12.305127 11.267123 10.007139 44 H 7.076812 8.229027 8.539986 7.771998 6.543506 45 H 5.409920 6.503104 6.797987 6.086290 4.904968 46 H 6.455280 7.444981 7.325302 6.172264 4.940604 47 H 6.782591 7.941471 8.097250 7.135670 5.821617 48 H 7.837333 8.942408 8.944927 7.837994 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626343 5.613514 6.430445 7.190307 7.201278 33 H 3.165484 3.688639 4.093294 4.082847 3.605977 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762664 4.037389 4.989139 5.046239 4.094206 36 H 7.308987 8.318909 9.601047 10.029748 9.215683 37 H 8.331525 9.142529 10.508398 11.151090 10.504475 38 H 10.046113 10.630304 12.013467 12.838997 12.368962 39 H 8.149204 8.191951 9.477372 10.607119 10.581940 40 H 5.905006 6.139370 7.478324 8.484660 8.322856 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987982 4.920356 4.975475 4.040176 45 H 3.461001 4.488556 5.708034 6.129183 5.423434 46 H 3.319645 3.649070 4.727852 5.433589 5.217399 47 H 4.007875 4.724280 5.633885 5.957077 5.405072 48 H 2.671967 3.194754 3.927377 4.236569 3.850396 31 32 33 34 35 31 C 0.000000 32 H 6.466866 0.000000 33 H 3.108897 4.161388 0.000000 34 H 4.434594 5.023618 4.981134 0.000000 35 H 2.827905 7.126657 4.780205 3.483847 0.000000 36 H 7.860908 8.795459 8.574460 5.230529 5.211482 37 H 9.129050 8.393044 9.261673 5.632868 6.806450 38 H 11.022796 9.123162 10.880922 7.017989 8.931546 39 H 9.437746 7.382222 9.493430 5.012845 8.081816 40 H 7.130779 6.479370 7.590658 2.756836 5.632945 41 H 3.363415 5.279320 4.251809 3.182748 4.521275 42 H 3.383811 7.968677 4.847197 6.933353 6.052415 43 H 2.132497 7.987064 4.103276 6.554115 4.562707 44 H 2.800015 5.158781 2.677983 3.644753 2.561310 45 H 4.098946 4.602346 3.784057 2.559312 3.028776 46 H 4.242236 7.415049 6.258954 2.653774 3.060115 47 H 4.428847 8.596125 6.840296 3.881956 2.514161 48 H 3.069515 7.887985 5.750298 3.754765 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708599 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744362 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815201 10.099819 7.351959 5.456944 42 H 11.091017 12.233346 13.910160 11.583272 9.503016 43 H 9.723180 11.144947 13.113460 11.541385 9.239357 44 H 6.056298 7.087359 9.032860 8.286882 6.107847 45 H 4.864578 5.513124 7.318929 6.656171 4.598792 46 H 5.799023 6.885476 8.468955 6.399526 4.061833 47 H 5.351733 6.963020 8.869594 7.555353 5.164371 48 H 6.691927 8.110866 9.929635 8.105639 5.719859 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974581 4.513874 0.000000 45 H 4.571389 7.186943 6.069495 1.770132 0.000000 46 H 3.490848 6.387308 6.050763 4.763307 4.411546 47 H 4.893545 6.870189 5.983270 4.909145 4.829101 48 H 3.557936 5.131632 4.544980 4.417835 4.744998 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299102 0.0724516 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523453023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000032 0.000030 -0.000030 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000010 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 0.000000644 0.000000292 2 9 0.000000363 0.000001135 0.000000666 3 9 -0.000000271 0.000000375 -0.000000121 4 8 -0.000000121 -0.000000175 -0.000000160 5 7 0.000000873 -0.000000290 0.000000315 6 7 0.000000751 -0.000000674 0.000000191 7 7 0.000001152 -0.000000533 0.000000469 8 7 -0.000000276 0.000000270 -0.000000225 9 7 -0.000000483 -0.000002093 -0.000001139 10 6 0.000000890 -0.000000727 0.000000198 11 6 0.000000621 0.000000039 0.000000691 12 6 0.000000545 0.000000248 0.000000398 13 6 -0.000000056 0.000000208 0.000000201 14 6 -0.000000155 0.000000754 0.000000051 15 6 -0.000000728 0.000000787 -0.000000089 16 6 0.000000199 0.000000263 0.000000121 17 6 0.000000018 0.000000287 0.000000021 18 6 -0.000000257 -0.000000157 0.000000078 19 6 -0.000000363 -0.000001820 -0.000000893 20 6 -0.000000217 -0.000000479 -0.000000483 21 6 -0.000000119 -0.000000745 -0.000000316 22 6 -0.000000279 -0.000001030 -0.000000494 23 6 -0.000000320 -0.000001346 -0.000000798 24 6 -0.000000460 -0.000001175 -0.000000816 25 6 -0.000000479 -0.000000647 -0.000000545 26 6 0.000000091 0.000000591 0.000000253 27 6 -0.000000152 0.000000384 0.000000064 28 6 -0.000000321 0.000000626 0.000000168 29 6 0.000000011 0.000000945 0.000000334 30 6 0.000000128 0.000001139 0.000000564 31 6 0.000000168 0.000000911 0.000000434 32 1 0.000000986 -0.000001151 0.000000198 33 1 0.000000931 0.000000213 0.000000677 34 1 -0.000000148 -0.000000079 -0.000000121 35 1 0.000000032 0.000000995 0.000000419 36 1 -0.000000071 0.000000260 0.000000065 37 1 0.000000071 -0.000000532 -0.000000146 38 1 -0.000000059 -0.000001235 -0.000000511 39 1 -0.000000637 -0.000001353 -0.000000951 40 1 -0.000000510 -0.000000648 -0.000000573 41 1 -0.000000287 0.000000084 -0.000000163 42 1 -0.000000062 0.000001107 0.000000399 43 1 0.000000278 0.000001428 0.000000739 44 1 0.000000645 0.000000415 0.000000505 45 1 0.000000433 0.000000149 0.000000371 46 1 -0.000000748 0.000000565 -0.000000266 47 1 -0.000000748 0.000001055 -0.000000060 48 1 -0.000000652 0.000001012 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000621 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 0.000000044 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= -3.27D-11 DEPred=-1.52D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.61537962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93231 R19 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.243476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926421 6.673672 2 9 0 -1.989184 10.819261 2.821692 3 9 0 2.367809 9.375954 -0.054688 4 8 0 1.084456 8.418371 4.470079 5 7 0 1.125836 11.197550 5.089224 6 7 0 2.143364 10.918523 5.935411 7 7 0 2.702020 12.623214 4.566717 8 7 0 -0.492368 7.381519 6.489990 9 7 0 3.769351 4.254701 11.990056 10 6 0 3.060318 11.796701 5.583428 11 6 0 1.480098 12.213173 4.284133 12 6 0 -0.101809 10.427952 5.115951 13 6 0 -0.055074 9.191352 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369025 7.117979 3.443994 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193869 7.228642 8.034172 18 6 0 -0.874554 7.012710 7.765494 19 6 0 2.985411 4.722493 11.278582 20 6 0 0.121004 6.429784 8.682259 21 6 0 -0.114486 6.371298 10.060173 22 6 0 0.818205 5.809990 10.914140 23 6 0 2.013891 5.301825 10.397224 24 6 0 2.264421 5.361864 9.023746 25 6 0 1.322476 5.922349 8.177964 26 6 0 0.069885 9.649341 2.730046 27 6 0 1.179052 9.294856 1.966308 28 6 0 1.283540 9.734258 0.658466 29 6 0 0.320779 10.524758 0.057937 30 6 0 -0.791019 10.885646 0.808396 31 6 0 -0.892832 10.445731 2.114721 32 1 0 4.018911 11.848089 6.080573 33 1 0 0.824955 12.618498 3.526698 34 1 0 0.912618 7.973315 5.323014 35 1 0 -2.207694 8.974843 4.140725 36 1 0 -2.744137 7.002842 8.934780 37 1 0 -1.027584 6.782043 10.475291 38 1 0 0.628858 5.770759 11.980386 39 1 0 3.191697 4.967690 8.624580 40 1 0 1.511241 5.963530 7.112516 41 1 0 1.954038 8.677384 2.399039 42 1 0 0.441163 10.847256 -0.969013 43 1 0 -1.579463 11.502618 0.394527 44 1 0 -0.929754 11.081036 4.841463 45 1 0 -0.239949 10.104688 6.146944 46 1 0 -0.486930 6.499187 3.616894 47 1 0 -2.260037 6.514187 3.627460 48 1 0 -1.377314 7.427940 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647804 4.234231 4.799737 0.000000 5 N 5.482055 3.871453 5.596475 2.847611 0.000000 6 N 5.977202 5.175234 6.189602 3.085328 1.352499 7 N 7.665685 5.320409 5.658072 4.506280 2.188582 8 N 2.551362 5.245468 7.415605 2.764322 4.375251 9 N 9.342021 12.661479 13.163107 9.005268 10.139665 10 C 7.254655 5.837811 6.174782 4.068992 2.084573 11 C 6.630350 4.014678 5.259583 3.819900 1.343563 12 C 4.117902 2.996486 5.825909 2.421320 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697766 3.804122 5.594923 2.960310 5.057075 16 C 1.734566 4.218179 7.165837 2.938725 4.277946 17 C 1.718386 6.332802 9.531501 4.986545 5.953603 18 C 2.540037 6.338250 8.789374 4.083303 5.355079 19 C 8.187407 11.551457 12.266994 7.976770 9.148363 20 C 3.984808 7.620147 9.490116 4.756593 6.054022 21 C 4.699680 8.700257 10.839749 6.072653 7.038568 22 C 6.072287 9.922799 11.637549 6.957044 7.940408 23 C 6.758193 10.190947 11.223469 6.760751 7.982674 24 C 6.291556 9.292029 9.926810 5.609851 7.129661 25 C 4.977351 7.977247 8.988696 4.476068 6.116103 26 C 5.273591 2.369995 3.620765 2.360584 3.012923 27 C 6.427572 3.618454 2.346091 2.654438 3.657278 28 C 7.590285 4.070319 1.346332 4.037275 4.668802 29 C 7.835931 3.614001 2.350057 4.948441 5.139515 30 C 6.923997 2.343793 3.605867 4.797163 4.700755 31 C 5.610636 1.356952 4.059869 3.683418 3.672589 32 H 8.042959 6.912017 6.817551 4.792461 3.126637 33 H 6.810444 3.413747 5.071569 4.312583 2.133332 34 H 4.118743 4.772470 5.744967 0.977292 3.239723 35 H 2.847545 2.278041 6.220740 3.355054 4.117341 36 H 2.453638 7.246023 10.610098 6.049413 6.881901 37 H 4.423388 8.706398 11.363869 6.572735 7.289968 38 H 6.768910 10.780686 12.683233 7.976349 8.785509 39 H 7.115220 9.734265 9.769406 5.797202 7.455045 40 H 4.919306 7.364935 7.984182 3.631923 5.624697 41 H 6.569800 4.507247 2.584566 2.261076 3.778128 42 H 8.867534 4.502978 2.590885 5.991413 6.106858 43 H 7.360231 2.554600 4.506157 5.763608 5.426959 44 H 4.183807 2.295734 6.144390 3.359279 2.073743 45 H 3.538316 3.824622 6.766956 2.722056 2.044135 46 H 4.193656 4.642430 5.468623 2.623060 5.181060 47 H 3.433571 4.388199 6.569999 3.939740 5.961105 48 H 4.592873 3.472056 4.882125 3.366871 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432609 0.000000 9 N 9.149266 11.237311 7.628234 0.000000 10 C 1.317533 1.358382 5.739100 9.921158 0.000000 11 C 2.200627 1.319500 5.665801 11.311904 2.087752 12 C 2.439872 3.603095 3.364710 10.017396 3.477220 13 C 3.301297 4.419161 2.967135 9.999874 4.296952 14 C 4.615488 5.900661 2.476433 10.045381 5.733947 15 C 5.743533 6.938410 3.180578 10.374798 6.788719 16 C 4.729650 6.442597 1.300666 8.885578 5.999328 17 C 6.068905 8.068109 2.302819 7.749408 7.381043 18 C 5.264258 7.382534 1.381664 6.857068 6.567435 19 C 8.224920 10.370672 6.488141 1.157405 9.082115 20 C 5.637721 7.871335 2.467401 5.383581 6.859018 21 C 6.541315 8.786195 3.729550 4.825828 7.717229 22 C 7.255405 9.500450 4.874465 3.505107 8.323718 23 C 7.174387 9.384619 5.086545 2.591374 8.151752 24 C 6.358374 8.531342 4.254270 3.505655 7.340052 25 C 5.537567 7.736009 2.876124 4.827037 6.652798 26 C 4.022997 4.375548 4.426774 11.337370 4.657858 27 C 4.395449 4.489937 5.188276 11.514700 4.783508 28 C 5.476124 5.062863 6.534210 12.830032 5.627243 29 C 6.166163 5.513885 7.205031 13.913365 6.297139 30 C 5.907450 5.417143 6.681961 13.776644 6.201915 31 C 4.903028 4.865868 5.356561 12.553367 5.429957 32 H 2.098294 2.150995 6.361564 9.625165 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250233 5.039395 1.919907 8.150979 4.393030 35 H 5.092200 6.131670 3.316636 10.936947 6.147864 36 H 6.943806 8.962655 3.345273 7.701462 8.240410 37 H 6.912010 9.107166 4.065519 5.629614 8.110984 38 H 8.083003 10.306146 5.830622 3.487294 9.118391 39 H 6.613853 8.678312 4.894424 3.488332 7.476715 40 H 5.131969 7.228446 2.532327 5.639995 6.226045 41 H 4.190999 4.563757 4.939641 10.716486 4.592856 42 H 7.111514 6.237773 8.277653 14.915631 7.120105 43 H 6.700896 6.082270 7.437735 14.683269 6.966976 44 H 3.266066 3.955197 4.073742 10.944533 4.121088 45 H 2.527302 4.182735 2.756273 9.189057 3.751296 46 H 5.641321 6.969597 3.005532 9.657301 6.671872 47 H 6.641894 7.926186 3.474334 10.554231 7.748351 48 H 6.090518 6.952429 4.187092 11.338870 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391025 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506939 2.481673 17 C 7.239224 4.809191 4.825264 3.916772 4.665013 18 C 6.686484 4.391024 4.274989 3.672852 4.350971 19 C 10.358502 8.947693 8.922362 8.919752 9.277943 20 C 7.391768 5.362233 5.284862 4.937153 5.489373 21 C 8.368562 6.395462 6.521925 6.142966 6.775339 22 C 9.240987 7.469337 7.586047 7.340184 7.892901 23 C 9.242378 7.658016 7.620099 7.538594 7.942918 24 C 8.367767 6.821668 6.596154 6.599911 6.886182 25 C 7.400082 5.630716 5.345060 5.240327 5.575319 26 C 3.313175 2.515603 1.525463 2.537329 2.997996 27 C 3.738920 3.583959 2.536365 3.621036 3.662656 28 C 4.396489 4.719065 3.806066 4.763654 4.651901 29 C 4.696329 5.076560 4.348409 5.118542 5.091853 30 C 4.359020 4.386288 3.844260 4.417085 4.634197 31 C 3.668923 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464035 5.221943 6.637959 7.639066 33 H 1.080374 2.860613 3.598092 4.874939 5.922508 34 H 4.402011 2.664052 1.930563 2.481865 3.077045 35 H 4.909904 2.738128 2.163833 1.091723 2.153310 36 H 8.162121 5.770332 5.884799 4.952558 5.661529 37 H 8.609069 6.547689 6.810599 6.305280 7.047593 38 H 10.072816 8.327292 8.545058 8.269006 8.869979 39 H 8.617777 7.278195 6.938104 7.076292 7.229274 40 H 6.859938 5.149686 4.633923 4.619290 4.804866 41 H 4.034849 3.830483 2.733434 3.865116 3.816599 42 H 5.526361 6.123513 5.431217 6.168415 6.054660 43 H 4.999484 5.062629 4.689744 5.088638 5.344960 44 H 2.720246 1.089659 2.184908 2.813069 4.225127 45 H 3.297626 1.089279 2.176735 2.737724 4.183441 46 H 6.079806 4.222639 2.784075 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288420 6.767348 27 C 4.877298 7.243260 6.561711 10.530331 7.377811 28 C 6.126836 8.530623 7.910376 11.865960 8.755129 29 C 6.576016 8.989337 8.553932 12.910051 9.549223 30 C 5.870152 8.219094 7.962903 12.722840 9.093086 31 C 4.531461 6.861651 6.611899 11.479223 7.764551 32 H 6.785723 7.984639 7.082785 8.880402 7.163831 33 H 5.739850 7.647298 7.230531 11.274137 8.085514 34 H 2.440576 4.189890 3.175288 7.094583 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820228 2.742030 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184495 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022163 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290541 9.775028 6.920301 42 H 7.639172 10.054605 9.629458 13.928011 10.619021 43 H 6.510931 8.775452 8.659523 13.611423 9.864671 44 H 3.387555 5.160651 5.010417 9.858807 6.122904 45 H 2.569594 3.956144 3.547218 8.105842 4.479177 46 H 2.769332 4.791460 4.198195 8.597398 5.102188 47 H 2.685131 4.464744 4.392200 9.447992 5.588154 48 H 3.436934 5.698752 5.407207 10.257779 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070832 9.025834 7.925220 6.718576 27 C 8.702360 9.609276 9.365981 8.151925 7.069585 28 C 10.082463 10.990690 10.724891 9.489882 8.430600 29 C 10.839069 11.846249 11.706687 10.527058 9.387247 30 C 10.316608 11.422694 11.445182 10.360495 9.133001 31 C 8.963092 10.091953 10.173921 9.140491 7.882352 32 H 7.932050 8.370575 8.093649 7.335640 6.839897 33 H 9.088253 10.046398 10.106997 9.216741 8.168243 34 H 5.105103 5.995797 5.839287 4.726782 3.539094 35 H 6.797046 8.065452 8.393845 7.543032 6.170828 36 H 2.929236 4.246298 5.260327 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056434 8.681529 7.414563 6.433122 42 H 11.915782 12.912223 12.744278 11.544220 10.425862 43 H 11.040893 12.199061 12.305120 11.267108 10.007125 44 H 7.076809 8.229015 8.539954 7.771947 6.543457 45 H 5.409926 6.503097 6.797953 6.086233 4.904912 46 H 6.455301 7.445009 7.325343 6.172315 4.940652 47 H 6.782595 7.941484 8.097283 7.135718 5.821663 48 H 7.837346 8.942427 8.944958 7.838033 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626307 5.613463 6.430379 7.190238 7.201220 33 H 3.165546 3.688740 4.093397 4.082921 3.606011 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308995 8.318915 9.601051 10.029753 9.215690 37 H 8.331546 9.142552 10.508421 11.151110 10.504493 38 H 10.046126 10.630322 12.013485 12.839012 12.368973 39 H 8.149179 8.191929 9.477353 10.607100 10.581917 40 H 5.904977 6.139344 7.478302 8.484639 8.322833 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649068 4.727848 5.433581 5.217390 47 H 4.007877 4.724286 5.633890 5.957079 5.405071 48 H 2.671971 3.194764 3.927384 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466823 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023626 4.981180 0.000000 35 H 2.827908 7.126651 4.780189 3.483850 0.000000 36 H 7.860917 8.795552 8.574460 5.230538 5.211480 37 H 9.129068 8.393180 9.261697 5.632892 6.806450 38 H 11.022806 9.123278 10.880939 7.018005 8.931544 39 H 9.437721 7.382151 9.493405 5.012817 8.081811 40 H 7.130753 6.479301 7.590630 2.756793 5.632941 41 H 3.363415 5.279276 4.251920 3.182750 4.521279 42 H 3.383811 7.968601 4.847269 6.933354 6.052420 43 H 2.132497 7.987005 4.103281 6.554115 4.562710 44 H 2.800017 5.158783 2.677947 3.644743 2.561291 45 H 4.098949 4.602362 3.784039 2.559300 3.028776 46 H 4.242228 7.415056 6.259005 2.653796 3.060115 47 H 4.428845 8.596130 6.840317 3.881970 2.514162 48 H 3.069510 7.887975 5.750340 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708593 2.455974 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815227 10.099841 7.351938 5.456916 42 H 11.091021 12.233366 13.910176 11.583254 9.502997 43 H 9.723188 11.144963 13.113468 11.541362 9.239336 44 H 6.056310 7.087377 9.032859 8.286817 6.107782 45 H 4.864611 5.513159 7.318936 6.656097 4.598715 46 H 5.799014 6.885486 8.468978 6.399586 4.061894 47 H 5.351708 6.963008 8.869599 7.555413 5.164434 48 H 6.691914 8.110869 9.929650 8.105686 5.719903 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490851 6.387300 6.050753 4.763298 4.411552 47 H 4.893554 6.870191 5.983267 4.909131 4.829105 48 H 3.557951 5.131632 4.544971 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516174618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000021 -0.000018 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000031 0.000000742 0.000000247 2 9 0.000000344 0.000001100 0.000000657 3 9 -0.000000447 0.000000429 -0.000000021 4 8 -0.000000206 0.000000027 -0.000000075 5 7 0.000000621 0.000000032 0.000000414 6 7 0.000000753 -0.000000765 0.000000134 7 7 0.000000981 -0.000000606 0.000000347 8 7 -0.000000120 -0.000000114 0.000000016 9 7 -0.000000489 -0.000002132 -0.000001113 10 6 0.000000878 -0.000000623 0.000000431 11 6 0.000001098 -0.000000091 0.000000445 12 6 0.000000408 0.000000190 0.000000496 13 6 0.000000217 0.000000306 0.000000182 14 6 -0.000000229 0.000000528 0.000000144 15 6 -0.000000538 0.000000878 -0.000000063 16 6 -0.000000341 0.000000569 0.000000083 17 6 -0.000000107 0.000000200 0.000000076 18 6 -0.000000132 0.000000034 -0.000000319 19 6 -0.000000369 -0.000001731 -0.000000977 20 6 -0.000000236 -0.000000535 -0.000000220 21 6 -0.000000106 -0.000000636 -0.000000385 22 6 -0.000000125 -0.000001134 -0.000000507 23 6 -0.000000433 -0.000001327 -0.000000739 24 6 -0.000000468 -0.000001170 -0.000000798 25 6 -0.000000426 -0.000000794 -0.000000580 26 6 -0.000000001 0.000000539 0.000000203 27 6 -0.000000178 0.000000384 0.000000005 28 6 -0.000000081 0.000000560 0.000000030 29 6 -0.000000073 0.000000957 0.000000412 30 6 0.000000168 0.000001133 0.000000507 31 6 0.000000128 0.000000948 0.000000471 32 1 0.000000993 -0.000001140 0.000000176 33 1 0.000000946 0.000000166 0.000000680 34 1 -0.000000188 -0.000000113 -0.000000164 35 1 -0.000000014 0.000000947 0.000000327 36 1 -0.000000027 0.000000229 0.000000078 37 1 0.000000065 -0.000000483 -0.000000179 38 1 -0.000000036 -0.000001224 -0.000000516 39 1 -0.000000655 -0.000001369 -0.000000926 40 1 -0.000000554 -0.000000613 -0.000000580 41 1 -0.000000286 0.000000088 -0.000000135 42 1 -0.000000048 0.000001104 0.000000396 43 1 0.000000280 0.000001420 0.000000732 44 1 0.000000647 0.000000457 0.000000621 45 1 0.000000549 0.000000003 0.000000334 46 1 -0.000000779 0.000000549 -0.000000277 47 1 -0.000000773 0.000001044 -0.000000065 48 1 -0.000000640 0.000001036 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000037 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= 1.41D-11 DEPred=-4.24D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.75303885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818150D-03 Quartic linear search produced a step of -0.69013. Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 -0.00000 2.93231 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 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0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.475748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926445 6.673680 2 9 0 -1.989198 10.819249 2.821682 3 9 0 2.367812 9.375968 -0.054685 4 8 0 1.084458 8.418391 4.470085 5 7 0 1.125822 11.197557 5.089232 6 7 0 2.143324 10.918549 5.935457 7 7 0 2.702034 12.623190 4.566724 8 7 0 -0.492367 7.381515 6.489986 9 7 0 3.769350 4.254680 11.990042 10 6 0 3.060295 11.796709 5.583473 11 6 0 1.480117 12.213149 4.284118 12 6 0 -0.101825 10.427962 5.115946 13 6 0 -0.055079 9.191360 4.179758 14 6 0 -1.351209 8.339294 4.373913 15 6 0 -1.369005 7.117971 3.443997 16 6 0 -1.478379 7.879593 5.803376 17 6 0 -2.193861 7.228664 8.034179 18 6 0 -0.874549 7.012717 7.765494 19 6 0 2.985411 4.722476 11.278570 20 6 0 0.121007 6.429785 8.682256 21 6 0 -0.114468 6.371324 10.060173 22 6 0 0.818222 5.810010 10.914138 23 6 0 2.013893 5.301815 10.397215 24 6 0 2.264408 5.361829 9.023734 25 6 0 1.322464 5.922320 8.177954 26 6 0 0.069880 9.649345 2.730043 27 6 0 1.179051 9.294866 1.966309 28 6 0 1.283539 9.734266 0.658466 29 6 0 0.320774 10.524758 0.057933 30 6 0 -0.791029 10.885639 0.808389 31 6 0 -0.892841 10.445727 2.114715 32 1 0 4.018874 11.848105 6.080644 33 1 0 0.825000 12.618454 3.526650 34 1 0 0.912617 7.973328 5.323015 35 1 0 -2.207696 8.974829 4.140714 36 1 0 -2.744126 7.002873 8.934790 37 1 0 -1.027553 6.782094 10.475295 38 1 0 0.628887 5.770798 11.980387 39 1 0 3.191672 4.967631 8.624563 40 1 0 1.511217 5.963483 7.112504 41 1 0 1.954041 8.677401 2.399043 42 1 0 0.441157 10.847254 -0.969017 43 1 0 -1.579476 11.502605 0.394516 44 1 0 -0.929768 11.081046 4.841451 45 1 0 -0.239973 10.104699 6.146939 46 1 0 -0.486905 6.499186 3.616907 47 1 0 -2.260012 6.514171 3.627460 48 1 0 -1.377288 7.427927 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917731 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647799 4.234231 4.799738 0.000000 5 N 5.482028 3.871466 5.596481 2.847598 0.000000 6 N 5.977158 5.175248 6.189649 3.085337 1.352499 7 N 7.665660 5.320435 5.658054 4.506243 2.188582 8 N 2.551362 5.245471 7.415604 2.764325 4.375251 9 N 9.342020 12.661487 13.163105 9.005270 10.139672 10 C 7.254615 5.837833 6.174815 4.068980 2.084573 11 C 6.630335 4.014700 5.259544 3.819859 1.343563 12 C 4.117882 2.996486 5.825910 2.421317 1.449174 13 C 4.045192 2.869705 4.882108 1.407237 2.499298 14 C 2.847116 2.994433 5.875227 2.438848 3.849289 15 C 3.697782 3.804127 5.594920 2.960309 5.057072 16 C 1.734565 4.218177 7.165836 2.938725 4.277938 17 C 1.718386 6.332796 9.531500 4.986541 5.953580 18 C 2.540037 6.338249 8.789372 4.083301 5.355067 19 C 8.187407 11.551464 12.266991 7.976772 9.148368 20 C 3.984808 7.620150 9.490114 4.756593 6.054017 21 C 4.699681 8.700253 10.839739 6.072643 7.038543 22 C 6.072287 9.922798 11.637540 6.957036 7.940390 23 C 6.758193 10.190953 11.223467 6.760753 7.982677 24 C 6.291554 9.292041 9.926816 5.609864 7.129684 25 C 4.977350 7.977259 8.988703 4.476082 6.116125 26 C 5.273585 2.369995 3.620765 2.360585 3.012930 27 C 6.427568 3.618454 2.346091 2.654440 3.657283 28 C 7.590282 4.070320 1.346332 4.037276 4.668810 29 C 7.835927 3.614001 2.350057 4.948442 5.139526 30 C 6.923991 2.343793 3.605867 4.797164 4.700769 31 C 5.610628 1.356952 4.059869 3.683418 3.672601 32 H 8.042912 6.912040 6.817604 4.792456 3.126637 33 H 6.810444 3.413770 5.071483 4.312530 2.133332 34 H 4.118738 4.772469 5.744967 0.977292 3.239716 35 H 2.847545 2.278041 6.220736 3.355054 4.117347 36 H 2.453638 7.246015 10.610097 6.049408 6.881874 37 H 4.423389 8.706387 11.363853 6.572717 7.289925 38 H 6.768911 10.780682 12.683220 7.976336 8.785481 39 H 7.115219 9.734284 9.769418 5.797223 7.455084 40 H 4.919304 7.364952 7.984197 3.631952 5.624738 41 H 6.569797 4.507247 2.584567 2.261078 3.778127 42 H 8.867530 4.502978 2.590885 5.991413 6.106870 43 H 7.360224 2.554600 4.506157 5.763608 5.426974 44 H 4.183795 2.295734 6.144385 3.359278 2.073745 45 H 3.538285 3.824618 6.766958 2.722056 2.044132 46 H 4.193670 4.642436 5.468626 2.623059 5.181053 47 H 3.433597 4.388202 6.569994 3.939740 5.961103 48 H 4.592889 3.472063 4.882118 3.366866 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445782 6.432596 0.000000 9 N 9.149268 11.237294 7.628234 0.000000 10 C 1.317533 1.358382 5.739086 9.921143 0.000000 11 C 2.200627 1.319500 5.665795 11.311900 2.087753 12 C 2.439871 3.603095 3.364721 10.017414 3.477219 13 C 3.301308 4.419148 2.967139 9.999880 4.296954 14 C 4.615489 5.900654 2.476432 10.045378 5.733944 15 C 5.743537 6.938394 3.180565 10.374777 6.788714 16 C 4.729634 6.442583 1.300667 8.885577 5.999310 17 C 6.068859 8.068081 2.302819 7.749408 7.380999 18 C 5.264230 7.382512 1.381664 6.857067 6.567404 19 C 8.224918 10.370654 6.488141 1.157405 9.082098 20 C 5.637701 7.871313 2.467401 5.383580 6.858990 21 C 6.541266 8.786154 3.729548 4.825828 7.717173 22 C 7.255365 9.500412 4.874463 3.505107 8.323667 23 C 7.174381 9.384600 5.086544 2.591374 8.151731 24 C 6.358399 8.531343 4.254270 3.505655 7.340061 25 C 5.537590 7.736010 2.876126 4.827037 6.652806 26 C 4.023025 4.375544 4.426776 11.337375 4.657877 27 C 4.395488 4.489920 5.188276 11.514701 4.783532 28 C 5.476166 5.062854 6.534210 12.830032 5.627275 29 C 6.166203 5.513893 7.205032 13.913367 6.297176 30 C 5.907482 5.417163 6.681963 13.776648 6.201949 31 C 4.903053 4.865883 5.356563 12.553373 5.429983 32 H 2.098294 2.150995 6.361547 9.625141 1.081061 33 H 3.229553 2.145934 6.159736 12.257688 3.146797 34 H 3.250239 5.039366 1.919908 8.150982 4.393017 35 H 5.092203 6.131678 3.316637 10.936949 6.147869 36 H 6.943751 8.962624 3.345273 7.701460 8.240358 37 H 6.911935 9.107109 4.065516 5.629614 8.110906 38 H 8.082947 10.306096 5.830620 3.487293 9.118325 39 H 6.613905 8.678329 4.894426 3.488332 7.476750 40 H 5.132024 7.228467 2.532329 5.639996 6.226082 41 H 4.191037 4.563725 4.939640 10.716485 4.592872 42 H 7.111555 6.237783 8.277653 14.915633 7.120145 43 H 6.700925 6.082299 7.437737 14.683275 6.967011 44 H 3.266060 3.955208 4.073759 10.944557 4.121089 45 H 2.527288 4.182736 2.756286 9.189083 3.751288 46 H 5.641325 6.969570 3.005515 9.657272 6.671863 47 H 6.641895 7.926174 3.474322 10.554207 7.748346 48 H 6.090528 6.952416 4.187080 11.338847 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391006 1.551714 0.000000 14 C 4.799086 2.544427 1.563223 0.000000 15 C 5.897808 3.918826 2.562555 1.535152 0.000000 16 C 5.462651 2.976852 2.526392 1.506938 2.481673 17 C 7.239210 4.809179 4.825259 3.916772 4.665019 18 C 6.686474 4.391025 4.274988 3.672851 4.350965 19 C 10.358497 8.947710 8.922367 8.919750 9.277923 20 C 7.391759 5.362242 5.284865 4.937151 5.489361 21 C 8.368539 6.395455 6.521918 6.142962 6.775332 22 C 9.240966 7.469337 7.586044 7.340180 7.892890 23 C 9.242371 7.658032 7.620104 7.538591 7.942900 24 C 8.367775 6.821697 6.596168 6.599910 6.886158 25 C 7.400091 5.630746 5.345074 5.240326 5.575296 26 C 3.313157 2.515603 1.525463 2.537328 2.997996 27 C 3.738885 3.583960 2.536365 3.621035 3.662653 28 C 4.396460 4.719065 3.806066 4.763653 4.651900 29 C 4.696316 5.076560 4.348408 5.118541 5.091855 30 C 4.359022 4.386288 3.844260 4.417085 4.634201 31 C 3.668926 3.103774 2.557280 3.122681 3.614925 32 H 3.131461 4.464034 5.221948 6.637957 7.639065 33 H 1.080374 2.860616 3.598063 4.874931 5.922483 34 H 4.401983 2.664057 1.930563 2.481861 3.077034 35 H 4.909913 2.738132 2.163833 1.091722 2.153310 36 H 8.162105 5.770317 5.884793 4.952559 5.661538 37 H 8.609033 6.547667 6.810585 6.305275 7.047592 38 H 10.072787 8.327284 8.545050 8.269002 8.869971 39 H 8.617797 7.278237 6.938125 7.076292 7.229246 40 H 6.859961 5.149730 4.633948 4.619290 4.804837 41 H 4.034802 3.830484 2.733434 3.865113 3.816593 42 H 5.526349 6.123513 5.431217 6.168415 6.054662 43 H 4.999498 5.062629 4.689743 5.088638 5.344965 44 H 2.720262 1.089659 2.184910 2.813078 4.225136 45 H 3.297632 1.089279 2.176735 2.737721 4.183438 46 H 6.079779 4.222639 2.784075 2.169349 1.091280 47 H 6.848220 4.710745 3.511995 2.171219 1.091845 48 H 5.884004 4.244480 2.834341 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254444 5.761902 10.288424 6.767350 27 C 4.877297 7.243257 6.561709 10.530332 7.377811 28 C 6.126835 8.530620 7.910374 11.865960 8.755129 29 C 6.576015 8.989334 8.553930 12.910053 9.549223 30 C 5.870151 8.219090 7.962902 12.722844 9.093087 31 C 4.531459 6.861647 6.611898 11.479228 7.764552 32 H 6.785702 7.984585 7.082745 8.880375 7.163794 33 H 5.739847 7.647298 7.230529 11.274134 8.085512 34 H 2.440574 4.189885 3.175286 7.094586 3.780698 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899744 7.145535 6.290539 9.775026 6.920300 42 H 7.639172 10.054603 9.629457 13.928012 10.619020 43 H 6.510930 8.775448 8.659522 13.611428 9.864673 44 H 3.387562 5.160648 5.010427 9.858830 6.122919 45 H 2.569588 3.956125 3.547218 8.105866 4.479189 46 H 2.769330 4.791464 4.198185 8.597369 5.102170 47 H 2.685133 4.464757 4.392196 9.447970 5.588143 48 H 3.436934 5.698757 5.407202 10.257757 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070828 9.025837 7.925231 6.718587 27 C 8.702352 9.609269 9.365981 8.151934 7.069595 28 C 10.082455 10.990682 10.724891 9.489890 8.430608 29 C 10.839062 11.846243 11.706688 10.527066 9.387255 30 C 10.316603 11.422691 11.445186 10.360505 9.133010 31 C 8.963087 10.091950 10.173925 9.140502 7.882363 32 H 7.931979 8.370509 8.093618 7.335646 6.839902 33 H 9.088243 10.046389 10.106995 9.216747 8.168250 34 H 5.105095 5.995791 5.839290 4.726794 3.539108 35 H 6.797047 8.065453 8.393847 7.543034 6.170831 36 H 2.929239 4.246300 5.260325 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263754 9.056425 8.681527 7.414571 6.433130 42 H 11.915775 12.912218 12.744278 11.544227 10.425869 43 H 11.040888 12.199059 12.305125 11.267119 10.007134 44 H 7.076811 8.229022 8.539975 7.771981 6.543489 45 H 5.409921 6.503100 6.797975 6.086270 4.904949 46 H 6.455288 7.444991 7.325317 6.172283 4.940622 47 H 6.782593 7.941476 8.097263 7.135688 5.821634 48 H 7.837338 8.942415 8.944938 7.838008 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626333 5.613500 6.430427 7.190288 7.201262 33 H 3.165501 3.688666 4.093321 4.082867 3.605986 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037390 4.989140 5.046240 4.094207 36 H 7.308990 8.318911 9.601049 10.029750 9.215686 37 H 8.331532 9.142537 10.508406 11.151097 10.504480 38 H 10.046118 10.630310 12.013473 12.839002 12.368965 39 H 8.149196 8.191945 9.477367 10.607114 10.581933 40 H 5.904997 6.139362 7.478318 8.484654 8.322849 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987982 4.920357 4.975476 4.040176 45 H 3.461001 4.488555 5.708033 6.129183 5.423435 46 H 3.319644 3.649069 4.727852 5.433587 5.217397 47 H 4.007876 4.724282 5.633887 5.957078 5.405072 48 H 2.671968 3.194757 3.927379 4.236569 3.850395 31 32 33 34 35 31 C 0.000000 32 H 6.466854 0.000000 33 H 3.108903 4.161388 0.000000 34 H 4.434594 5.023617 4.981145 0.000000 35 H 2.827906 7.126655 4.780201 3.483848 0.000000 36 H 7.860911 8.795486 8.574462 5.230533 5.211481 37 H 9.129056 8.393083 9.261680 5.632876 6.806449 38 H 11.022799 9.123192 10.880925 7.017995 8.931545 39 H 9.437738 7.382189 9.493416 5.012836 8.081814 40 H 7.130771 6.479340 7.590644 2.756822 5.632944 41 H 3.363415 5.279307 4.251839 3.182749 4.521276 42 H 3.383811 7.968656 4.847216 6.933353 6.052417 43 H 2.132497 7.987048 4.103277 6.554115 4.562708 44 H 2.800015 5.158782 2.677972 3.644750 2.561305 45 H 4.098947 4.602351 3.784052 2.559308 3.028775 46 H 4.242234 7.415050 6.258968 2.653782 3.060115 47 H 4.428847 8.596125 6.840302 3.881961 2.514161 48 H 3.069514 7.887981 5.750310 3.754771 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815210 10.099828 7.351953 5.456936 42 H 11.091018 12.233352 13.910166 11.583267 9.503011 43 H 9.723183 11.144952 13.113462 11.541378 9.239351 44 H 6.056304 7.087365 9.032859 8.286860 6.107826 45 H 4.864588 5.513135 7.318930 6.656146 4.598766 46 H 5.799020 6.885480 8.468963 6.399548 4.061855 47 H 5.351725 6.963016 8.869596 7.555375 5.164393 48 H 6.691922 8.110867 9.929641 8.105656 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974582 4.513875 0.000000 45 H 4.571389 7.186943 6.069495 1.770132 0.000000 46 H 3.490849 6.387307 6.050761 4.763305 4.411548 47 H 4.893548 6.870190 5.983270 4.909142 4.829101 48 H 3.557940 5.131633 4.544978 4.417832 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521875683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000024 0.000024 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000013 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3322 1989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 760. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000057 0.000000646 0.000000248 2 9 0.000000366 0.000001114 0.000000660 3 9 -0.000000350 0.000000400 -0.000000078 4 8 -0.000000160 -0.000000100 -0.000000112 5 7 0.000000798 -0.000000140 0.000000305 6 7 0.000000760 -0.000000716 0.000000111 7 7 0.000000962 -0.000000465 0.000000469 8 7 -0.000000191 0.000000142 -0.000000158 9 7 -0.000000430 -0.000002131 -0.000001085 10 6 0.000000915 -0.000000772 0.000000299 11 6 0.000000863 -0.000000051 0.000000605 12 6 0.000000505 0.000000223 0.000000435 13 6 0.000000045 0.000000218 0.000000169 14 6 -0.000000192 0.000000691 0.000000107 15 6 -0.000000665 0.000000838 -0.000000064 16 6 -0.000000110 0.000000414 0.000000069 17 6 -0.000000088 0.000000268 0.000000043 18 6 -0.000000197 -0.000000092 -0.000000069 19 6 -0.000000561 -0.000001685 -0.000001085 20 6 -0.000000220 -0.000000503 -0.000000361 21 6 -0.000000108 -0.000000718 -0.000000293 22 6 -0.000000117 -0.000001117 -0.000000548 23 6 -0.000000294 -0.000001372 -0.000000740 24 6 -0.000000474 -0.000001182 -0.000000669 25 6 -0.000000412 -0.000000721 -0.000000566 26 6 0.000000048 0.000000579 0.000000241 27 6 -0.000000164 0.000000386 0.000000057 28 6 -0.000000197 0.000000586 0.000000112 29 6 -0.000000030 0.000000956 0.000000350 30 6 0.000000134 0.000001138 0.000000552 31 6 0.000000155 0.000000926 0.000000465 32 1 0.000001009 -0.000001142 0.000000191 33 1 0.000000936 0.000000199 0.000000698 34 1 -0.000000143 -0.000000107 -0.000000126 35 1 0.000000021 0.000000975 0.000000386 36 1 -0.000000047 0.000000245 0.000000068 37 1 0.000000057 -0.000000521 -0.000000161 38 1 -0.000000064 -0.000001238 -0.000000527 39 1 -0.000000656 -0.000001335 -0.000000944 40 1 -0.000000529 -0.000000616 -0.000000590 41 1 -0.000000292 0.000000083 -0.000000155 42 1 -0.000000056 0.000001106 0.000000395 43 1 0.000000283 0.000001429 0.000000735 44 1 0.000000621 0.000000434 0.000000526 45 1 0.000000480 0.000000106 0.000000376 46 1 -0.000000753 0.000000552 -0.000000272 47 1 -0.000000754 0.000001047 -0.000000064 48 1 -0.000000649 0.000001022 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002131 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000032 Search for a local minimum. Step number 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= 2.86D-11 DEPred=-8.48D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.79552399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27113 -0.00000 0.00000 -0.00002 -0.00002 1.27111 D6 -0.83631 -0.00000 0.00000 -0.00002 -0.00002 -0.83632 D7 -2.93513 -0.00000 0.00000 -0.00002 -0.00002 -2.93515 D8 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00001 0.00001 3.11826 D10 -0.00149 -0.00000 0.00000 0.00000 0.00000 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0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.975349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926414 6.673669 2 9 0 -1.989180 10.819265 2.821696 3 9 0 2.367806 9.375952 -0.054691 4 8 0 1.084456 8.418365 4.470076 5 7 0 1.125840 11.197547 5.089222 6 7 0 2.143374 10.918515 5.935401 7 7 0 2.702019 12.623217 4.566716 8 7 0 -0.492368 7.381520 6.489991 9 7 0 3.769351 4.254710 11.990061 10 6 0 3.060325 11.796697 5.583418 11 6 0 1.480096 12.213176 4.284136 12 6 0 -0.101804 10.427949 5.115952 13 6 0 -0.055073 9.191350 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369029 7.117981 3.443993 16 6 0 -1.478382 7.879588 5.803377 17 6 0 -2.193871 7.228636 8.034170 18 6 0 -0.874555 7.012708 7.765494 19 6 0 2.985411 4.722499 11.278586 20 6 0 0.121003 6.429783 8.682260 21 6 0 -0.114491 6.371292 10.060172 22 6 0 0.818201 5.809986 10.914141 23 6 0 2.013891 5.301829 10.397227 24 6 0 2.264425 5.361874 9.023750 25 6 0 1.322479 5.922357 8.177967 26 6 0 0.069885 9.649340 2.730046 27 6 0 1.179051 9.294854 1.966306 28 6 0 1.283538 9.734257 0.658465 29 6 0 0.320779 10.524760 0.057937 30 6 0 -0.791018 10.885650 0.808399 31 6 0 -0.892830 10.445734 2.114724 32 1 0 4.018920 11.848083 6.080558 33 1 0 0.824948 12.618505 3.526708 34 1 0 0.912618 7.973312 5.323012 35 1 0 -2.207693 8.974846 4.140726 36 1 0 -2.744140 7.002833 8.934776 37 1 0 -1.027592 6.782031 10.475289 38 1 0 0.628850 5.770751 11.980387 39 1 0 3.191704 4.967706 8.624586 40 1 0 1.511247 5.963542 7.112520 41 1 0 1.954036 8.677380 2.399036 42 1 0 0.441161 10.847259 -0.969011 43 1 0 -1.579461 11.502624 0.394531 44 1 0 -0.929750 11.081033 4.841468 45 1 0 -0.239942 10.104683 6.146945 46 1 0 -0.486935 6.499186 3.616891 47 1 0 -2.260042 6.514190 3.627459 48 1 0 -1.377318 7.427943 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799737 0.000000 5 N 5.482061 3.871450 5.596475 2.847614 0.000000 6 N 5.977213 5.175231 6.189593 3.085326 1.352499 7 N 7.665691 5.320403 5.658076 4.506288 2.188582 8 N 2.551362 5.245467 7.415606 2.764322 4.375250 9 N 9.342021 12.661476 13.163111 9.005268 10.139660 10 C 7.254665 5.837807 6.174776 4.068994 2.084573 11 C 6.630354 4.014673 5.259590 3.819907 1.343563 12 C 4.117907 2.996486 5.825909 2.421320 1.449174 13 C 4.045203 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697762 3.804122 5.594923 2.960310 5.057075 16 C 1.734566 4.218179 7.165837 2.938725 4.277947 17 C 1.718386 6.332803 9.531502 4.986546 5.953608 18 C 2.540037 6.338249 8.789375 4.083304 5.355081 19 C 8.187407 11.551454 12.266997 7.976770 9.148359 20 C 3.984808 7.620146 9.490118 4.756594 6.054022 21 C 4.699680 8.700256 10.839753 6.072657 7.038572 22 C 6.072287 9.922798 11.637554 6.957047 7.940411 23 C 6.758193 10.190944 11.223472 6.760752 7.982671 24 C 6.291556 9.292026 9.926812 5.609849 7.129654 25 C 4.977352 7.977245 8.988697 4.476066 6.116097 26 C 5.273593 2.369995 3.620765 2.360584 3.012922 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590286 4.070319 1.346332 4.037275 4.668800 29 C 7.835932 3.614001 2.350057 4.948441 5.139513 30 C 6.923998 2.343793 3.605867 4.797163 4.700753 31 C 5.610638 1.356952 4.059869 3.683418 3.672587 32 H 8.042971 6.912012 6.817542 4.792462 3.126637 33 H 6.810445 3.413741 5.071585 4.312593 2.133332 34 H 4.118746 4.772469 5.744968 0.977292 3.239724 35 H 2.847546 2.278041 6.220740 3.355054 4.117340 36 H 2.453638 7.246024 10.610099 6.049415 6.881908 37 H 4.423387 8.706399 11.363874 6.572740 7.289977 38 H 6.768909 10.780686 12.683238 7.976353 8.785514 39 H 7.115220 9.734261 9.769406 5.797198 7.455033 40 H 4.919307 7.364931 7.984181 3.631917 5.624685 41 H 6.569801 4.507247 2.584566 2.261077 3.778128 42 H 8.867534 4.502978 2.590885 5.991413 6.106855 43 H 7.360232 2.554600 4.506157 5.763608 5.426956 44 H 4.183810 2.295733 6.144391 3.359279 2.073743 45 H 3.538324 3.824623 6.766955 2.722055 2.044135 46 H 4.193652 4.642430 5.468623 2.623060 5.181061 47 H 3.433565 4.388199 6.569999 3.939740 5.961105 48 H 4.592870 3.472056 4.882125 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432611 0.000000 9 N 9.149263 11.237311 7.628234 0.000000 10 C 1.317533 1.358382 5.739102 9.921157 0.000000 11 C 2.200627 1.319500 5.665802 11.311902 2.087752 12 C 2.439873 3.603094 3.364707 10.017389 3.477220 13 C 3.301295 4.419163 2.967134 9.999873 4.296952 14 C 4.615488 5.900662 2.476434 10.045382 5.733948 15 C 5.743532 6.938413 3.180581 10.374804 6.788719 16 C 4.729653 6.442600 1.300666 8.885578 5.999332 17 C 6.068916 8.068115 2.302819 7.749408 7.381053 18 C 5.264263 7.382539 1.381665 6.857068 6.567442 19 C 8.224917 10.370672 6.488142 1.157405 9.082115 20 C 5.637724 7.871338 2.467401 5.383580 6.859023 21 C 6.541325 8.786203 3.729551 4.825828 7.717241 22 C 7.255412 9.500457 4.874465 3.505107 8.323727 23 C 7.174386 9.384620 5.086545 2.591374 8.151754 24 C 6.358366 8.531339 4.254270 3.505655 7.340047 25 C 5.537560 7.736006 2.876124 4.827037 6.652794 26 C 4.022992 4.375549 4.426774 11.337370 4.657854 27 C 4.395442 4.489940 5.188276 11.514702 4.783504 28 C 5.476115 5.062865 6.534211 12.830034 5.627237 29 C 6.166156 5.513883 7.205032 13.913366 6.297132 30 C 5.907444 5.417139 6.681961 13.776643 6.201908 31 C 4.903023 4.865865 5.356560 12.553366 5.429952 32 H 2.098294 2.150995 6.361568 9.625166 1.081061 33 H 3.229553 2.145934 6.159739 12.257688 3.146797 34 H 3.250231 5.039400 1.919907 8.150979 4.393032 35 H 5.092200 6.131668 3.316635 10.936946 6.147863 36 H 6.943819 8.962663 3.345274 7.701462 8.240422 37 H 6.912027 9.107178 4.065520 5.629614 8.111001 38 H 8.083014 10.306155 5.830622 3.487293 9.118405 39 H 6.613837 8.678304 4.894424 3.488332 7.476703 40 H 5.131954 7.228439 2.532327 5.639995 6.226034 41 H 4.190992 4.563764 4.939642 10.716489 4.592854 42 H 7.111506 6.237771 8.277653 14.915633 7.120097 43 H 6.700890 6.082263 7.437735 14.683268 6.966968 44 H 3.266067 3.955195 4.073737 10.944525 4.121088 45 H 2.527305 4.182735 2.756269 9.189049 3.751298 46 H 5.641319 6.969602 3.005536 9.657309 6.671874 47 H 6.641893 7.926188 3.474337 10.554238 7.748352 48 H 6.090515 6.952431 4.187094 11.338876 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976854 2.526393 1.506939 2.481673 17 C 7.239228 4.809194 4.825266 3.916772 4.665012 18 C 6.686486 4.391023 4.274989 3.672852 4.350972 19 C 10.358500 8.947687 8.922361 8.919753 9.277949 20 C 7.391769 5.362231 5.284862 4.937154 5.489376 21 C 8.368566 6.395462 6.521926 6.142967 6.775341 22 C 9.240990 7.469336 7.586048 7.340185 7.892904 23 C 9.242377 7.658011 7.620098 7.538595 7.942923 24 C 8.367762 6.821659 6.596151 6.599912 6.886188 25 C 7.400078 5.630708 5.345057 5.240328 5.575325 26 C 3.313177 2.515603 1.525463 2.537329 2.997996 27 C 3.738926 3.583959 2.536365 3.621036 3.662655 28 C 4.396495 4.719065 3.806066 4.763654 4.651901 29 C 4.696331 5.076560 4.348409 5.118542 5.091853 30 C 4.359018 4.386288 3.844260 4.417085 4.634197 31 C 3.668921 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221943 6.637960 7.639067 33 H 1.080374 2.860612 3.598097 4.874940 5.922512 34 H 4.402015 2.664051 1.930563 2.481866 3.077047 35 H 4.909902 2.738127 2.163833 1.091723 2.153310 36 H 8.162126 5.770336 5.884801 4.952558 5.661527 37 H 8.609077 6.547694 6.810603 6.305281 7.047593 38 H 10.072821 8.327293 8.545060 8.269007 8.869982 39 H 8.617769 7.278184 6.938100 7.076293 7.229282 40 H 6.859930 5.149674 4.633918 4.619290 4.804874 41 H 4.034858 3.830484 2.733434 3.865115 3.816599 42 H 5.526362 6.123513 5.431217 6.168415 6.054660 43 H 4.999481 5.062629 4.689744 5.088638 5.344960 44 H 2.720244 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737725 4.183441 46 H 6.079811 4.222639 2.784075 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884024 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753900 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288420 6.767349 27 C 4.877298 7.243261 6.561712 10.530333 7.377813 28 C 6.126836 8.530624 7.910377 11.865962 8.755131 29 C 6.576016 8.989337 8.553933 12.910052 9.549224 30 C 5.870152 8.219095 7.962904 12.722840 9.093086 31 C 4.531461 6.861652 6.611899 11.479222 7.764550 32 H 6.785728 7.984652 7.082793 8.880404 7.163838 33 H 5.739850 7.647298 7.230531 11.274134 8.085513 34 H 2.440577 4.189892 3.175290 7.094583 3.780698 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820229 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184495 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775030 6.920304 42 H 7.639173 10.054606 9.629459 13.928012 10.619022 43 H 6.510931 8.775452 8.659523 13.611422 9.864671 44 H 3.387553 5.160651 5.010414 9.858800 6.122899 45 H 2.569595 3.956148 3.547217 8.105834 4.479173 46 H 2.769332 4.791459 4.198197 8.597405 5.102192 47 H 2.685131 4.464741 4.392201 9.447999 5.588158 48 H 3.436934 5.698750 5.407209 10.257785 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070834 9.025834 7.925218 6.718574 27 C 8.702364 9.609280 9.365983 8.151925 7.069585 28 C 10.082466 10.990693 10.724893 9.489882 8.430600 29 C 10.839071 11.846251 11.706688 10.527058 9.387247 30 C 10.316610 11.422695 11.445182 10.360493 9.133000 31 C 8.963093 10.091953 10.173920 9.140489 7.882351 32 H 7.932065 8.370588 8.093652 7.335635 6.839893 33 H 9.088254 10.046399 10.106995 9.216738 8.168240 34 H 5.105106 5.995800 5.839288 4.726780 3.539092 35 H 6.797046 8.065452 8.393845 7.543031 6.170828 36 H 2.929235 4.246297 5.260327 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263768 9.056438 8.681531 7.414564 6.433122 42 H 11.915785 12.912226 12.744279 11.544220 10.425862 43 H 11.040894 12.199061 12.305120 11.267107 10.007123 44 H 7.076807 8.229012 8.539947 7.771938 6.543448 45 H 5.409926 6.503095 6.797946 6.086222 4.904902 46 H 6.455304 7.445014 7.325350 6.172324 4.940660 47 H 6.782597 7.941487 8.097289 7.135726 5.821671 48 H 7.837348 8.942430 8.944963 7.838039 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626302 5.613457 6.430370 7.190229 7.201211 33 H 3.165554 3.688753 4.093411 4.082931 3.606015 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308996 8.318916 9.601052 10.029754 9.215691 37 H 8.331549 9.142556 10.508425 11.151114 10.504495 38 H 10.046129 10.630326 12.013489 12.839015 12.368975 39 H 8.149176 8.191927 9.477352 10.607099 10.581915 40 H 5.904974 6.139341 7.478300 8.484637 8.322831 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649068 4.727848 5.433581 5.217390 47 H 4.007877 4.724286 5.633890 5.957079 5.405071 48 H 2.671971 3.194764 3.927384 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466816 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023628 4.981186 0.000000 35 H 2.827908 7.126651 4.780187 3.483850 0.000000 36 H 7.860918 8.795567 8.574460 5.230540 5.211480 37 H 9.129071 8.393201 9.261701 5.632897 6.806450 38 H 11.022807 9.123295 10.880941 7.018008 8.931544 39 H 9.437718 7.382137 9.493399 5.012813 8.081811 40 H 7.130750 6.479289 7.590625 2.756786 5.632941 41 H 3.363415 5.279271 4.251935 3.182750 4.521279 42 H 3.383811 7.968590 4.847278 6.933354 6.052420 43 H 2.132497 7.986997 4.103280 6.554116 4.562710 44 H 2.800018 5.158784 2.677943 3.644741 2.561289 45 H 4.098950 4.602364 3.784036 2.559298 3.028777 46 H 4.242228 7.415057 6.259012 2.653798 3.060115 47 H 4.428845 8.596131 6.840320 3.881972 2.514162 48 H 3.069510 7.887973 5.750345 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708592 2.455974 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744372 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815232 10.099846 7.351937 5.456914 42 H 11.091022 12.233369 13.910179 11.583253 9.502996 43 H 9.723188 11.144965 13.113469 11.541360 9.239334 44 H 6.056311 7.087379 9.032857 8.286806 6.107771 45 H 4.864616 5.513163 7.318935 6.656083 4.598701 46 H 5.799012 6.885487 8.468982 6.399596 4.061904 47 H 5.351705 6.963006 8.869600 7.555424 5.164445 48 H 6.691911 8.110870 9.929652 8.105694 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513880 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490851 6.387300 6.050753 4.763297 4.411552 47 H 4.893553 6.870191 5.983267 4.909129 4.829105 48 H 3.557951 5.131632 4.544971 4.417823 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515068328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000015 -0.000015 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000079 0.000000732 0.000000218 2 9 0.000000318 0.000001104 0.000000655 3 9 -0.000000470 0.000000441 -0.000000012 4 8 -0.000000244 0.000000041 -0.000000075 5 7 0.000000598 -0.000000247 0.000000371 6 7 0.000000669 -0.000000549 0.000000187 7 7 0.000001192 -0.000000667 0.000000307 8 7 -0.000000098 -0.000000117 0.000000037 9 7 -0.000000482 -0.000002136 -0.000001110 10 6 0.000000890 -0.000000670 0.000000426 11 6 0.000000974 0.000000046 0.000000597 12 6 0.000000427 0.000000157 0.000000469 13 6 0.000000252 0.000000413 0.000000191 14 6 -0.000000219 0.000000475 0.000000173 15 6 -0.000000520 0.000000860 -0.000000070 16 6 -0.000000437 0.000000597 0.000000074 17 6 -0.000000099 0.000000223 0.000000093 18 6 -0.000000130 0.000000008 -0.000000352 19 6 -0.000000387 -0.000001725 -0.000000988 20 6 -0.000000235 -0.000000534 -0.000000236 21 6 -0.000000097 -0.000000646 -0.000000376 22 6 -0.000000082 -0.000001143 -0.000000527 23 6 -0.000000440 -0.000001324 -0.000000707 24 6 -0.000000501 -0.000001162 -0.000000791 25 6 -0.000000411 -0.000000804 -0.000000579 26 6 0.000000011 0.000000504 0.000000206 27 6 -0.000000217 0.000000396 0.000000029 28 6 -0.000000047 0.000000540 0.000000026 29 6 -0.000000077 0.000000961 0.000000409 30 6 0.000000165 0.000001135 0.000000502 31 6 0.000000176 0.000000922 0.000000500 32 1 0.000000970 -0.000001131 0.000000157 33 1 0.000000913 0.000000189 0.000000619 34 1 -0.000000178 -0.000000106 -0.000000183 35 1 -0.000000025 0.000000945 0.000000326 36 1 -0.000000021 0.000000228 0.000000080 37 1 0.000000052 -0.000000469 -0.000000180 38 1 -0.000000038 -0.000001220 -0.000000528 39 1 -0.000000656 -0.000001371 -0.000000929 40 1 -0.000000565 -0.000000609 -0.000000584 41 1 -0.000000283 0.000000090 -0.000000133 42 1 -0.000000048 0.000001104 0.000000395 43 1 0.000000274 0.000001423 0.000000727 44 1 0.000000678 0.000000453 0.000000632 45 1 0.000000582 0.000000014 0.000000301 46 1 -0.000000799 0.000000560 -0.000000284 47 1 -0.000000776 0.000001036 -0.000000068 48 1 -0.000000638 0.000001032 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002136 RMS 0.000000620 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 0.000000046 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= -2.96D-11 DEPred=-2.98D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.68389918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818157D-03 Quartic linear search produced a step of -0.22101. Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 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-0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.117839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926422 6.673673 2 9 0 -1.989185 10.819258 2.821691 3 9 0 2.367814 9.375957 -0.054683 4 8 0 1.084456 8.418372 4.470082 5 7 0 1.125834 11.197553 5.089221 6 7 0 2.143363 10.918529 5.935408 7 7 0 2.702017 12.623218 4.566712 8 7 0 -0.492368 7.381518 6.489991 9 7 0 3.769350 4.254696 11.990054 10 6 0 3.060316 11.796708 5.583424 11 6 0 1.480095 12.213176 4.284130 12 6 0 -0.101810 10.427953 5.115951 13 6 0 -0.055074 9.191353 4.179761 14 6 0 -1.351212 8.339298 4.373917 15 6 0 -1.369024 7.117980 3.443994 16 6 0 -1.478382 7.879590 5.803378 17 6 0 -2.193869 7.228642 8.034173 18 6 0 -0.874554 7.012709 7.765495 19 6 0 2.985410 4.722489 11.278580 20 6 0 0.121003 6.429782 8.682259 21 6 0 -0.114483 6.371303 10.060174 22 6 0 0.818209 5.809993 10.914140 23 6 0 2.013891 5.301822 10.397223 24 6 0 2.264417 5.361855 9.023744 25 6 0 1.322472 5.922341 8.177963 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179054 9.294857 1.966311 28 6 0 1.283544 9.734259 0.658469 29 6 0 0.320782 10.524757 0.057938 30 6 0 -0.791018 10.885643 0.808396 31 6 0 -0.892831 10.445729 2.114721 32 1 0 4.018908 11.848097 6.080568 33 1 0 0.824951 12.618498 3.526694 34 1 0 0.912617 7.973317 5.323017 35 1 0 -2.207694 8.974843 4.140725 36 1 0 -2.744137 7.002841 8.934781 37 1 0 -1.027578 6.782054 10.475292 38 1 0 0.628864 5.770768 11.980388 39 1 0 3.191690 4.967674 8.624578 40 1 0 1.511234 5.963517 7.112514 41 1 0 1.954041 8.677387 2.399044 42 1 0 0.441166 10.847255 -0.969011 43 1 0 -1.579462 11.502614 0.394525 44 1 0 -0.929757 11.081036 4.841465 45 1 0 -0.239947 10.104690 6.146945 46 1 0 -0.486928 6.499188 3.616894 47 1 0 -2.260035 6.514186 3.627460 48 1 0 -1.377313 7.427942 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647803 4.234231 4.799737 0.000000 5 N 5.482056 3.871452 5.596470 2.847612 0.000000 6 N 5.977204 5.175234 6.189596 3.085328 1.352499 7 N 7.665686 5.320408 5.658064 4.506281 2.188582 8 N 2.551362 5.245468 7.415604 2.764321 4.375254 9 N 9.342020 12.661480 13.163104 9.005267 10.139671 10 C 7.254657 5.837811 6.174775 4.068993 2.084573 11 C 6.630350 4.014677 5.259577 3.819901 1.343564 12 C 4.117902 2.996487 5.825907 2.421320 1.449174 13 C 4.045200 2.869706 4.882108 1.407236 2.499300 14 C 2.847115 2.994431 5.875229 2.438847 3.849290 15 C 3.697767 3.804119 5.594923 2.960311 5.057075 16 C 1.734566 4.218178 7.165837 2.938724 4.277948 17 C 1.718386 6.332803 9.531501 4.986543 5.953606 18 C 2.540037 6.338250 8.789373 4.083301 5.355082 19 C 8.187407 11.551457 12.266990 7.976768 9.148368 20 C 3.984808 7.620148 9.490114 4.756592 6.054027 21 C 4.699680 8.700255 10.839745 6.072649 7.038568 22 C 6.072287 9.922798 11.637545 6.957040 7.940410 23 C 6.758193 10.190947 11.223466 6.760750 7.982680 24 C 6.291555 9.292031 9.926810 5.609853 7.129672 25 C 4.977351 7.977250 8.988696 4.476070 6.116114 26 C 5.273591 2.369995 3.620765 2.360584 3.012921 27 C 6.427572 3.618454 2.346091 2.654439 3.657274 28 C 7.590286 4.070320 1.346332 4.037275 4.668797 29 C 7.835932 3.614001 2.350057 4.948441 5.139511 30 C 6.923997 2.343793 3.605867 4.797163 4.700753 31 C 5.610636 1.356952 4.059869 3.683418 3.672587 32 H 8.042962 6.912017 6.817543 4.792462 3.126637 33 H 6.810444 3.413745 5.071564 4.312584 2.133332 34 H 4.118742 4.772469 5.744968 0.977292 3.239725 35 H 2.847546 2.278039 6.220741 3.355054 4.117340 36 H 2.453638 7.246024 10.610098 6.049412 6.881904 37 H 4.423388 8.706395 11.363864 6.572729 7.289964 38 H 6.768910 10.780685 12.683228 7.976344 8.785508 39 H 7.115219 9.734269 9.769406 5.797205 7.455058 40 H 4.919305 7.364938 7.984184 3.631928 5.624711 41 H 6.569801 4.507247 2.584566 2.261077 3.778124 42 H 8.867535 4.502978 2.590885 5.991413 6.106853 43 H 7.360231 2.554600 4.506157 5.763608 5.426957 44 H 4.183806 2.295736 6.144390 3.359279 2.073743 45 H 3.538318 3.824625 6.766954 2.722054 2.044135 46 H 4.193657 4.642427 5.468623 2.623060 5.181060 47 H 3.433573 4.388196 6.570000 3.939740 5.961105 48 H 4.592874 3.472051 4.882127 3.366872 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432613 0.000000 9 N 9.149275 11.237321 7.628234 0.000000 10 C 1.317533 1.358382 5.739105 9.921168 0.000000 11 C 2.200627 1.319500 5.665805 11.311912 2.087752 12 C 2.439872 3.603095 3.364712 10.017398 3.477220 13 C 3.301297 4.419161 2.967135 9.999874 4.296952 14 C 4.615489 5.900661 2.476433 10.045380 5.733948 15 C 5.743534 6.938409 3.180577 10.374797 6.788719 16 C 4.729653 6.442599 1.300667 8.885578 5.999331 17 C 6.068909 8.068112 2.302819 7.749408 7.381047 18 C 5.264263 7.382539 1.381664 6.857067 6.567440 19 C 8.224928 10.370681 6.488141 1.157405 9.082125 20 C 5.637728 7.871341 2.467401 5.383580 6.859025 21 C 6.541316 8.786196 3.729549 4.825828 7.717231 22 C 7.255407 9.500453 4.874464 3.505107 8.323721 23 C 7.174396 9.384627 5.086545 2.591374 8.151762 24 C 6.358388 8.531356 4.254270 3.505655 7.340068 25 C 5.537581 7.736022 2.876125 4.827037 6.652813 26 C 4.022995 4.375545 4.426774 11.337370 4.657855 27 C 4.395445 4.489932 5.188275 11.514698 4.783504 28 C 5.476118 5.062856 6.534210 12.830030 5.627237 29 C 6.166159 5.513878 7.205031 13.913363 6.297134 30 C 5.907447 5.417139 6.681961 13.776643 6.201911 31 C 4.903026 4.865865 5.356561 12.553367 5.429955 32 H 2.098294 2.150995 6.361570 9.625177 1.081061 33 H 3.229553 2.145934 6.159741 12.257697 3.146797 34 H 3.250235 5.039398 1.919906 8.150978 4.393033 35 H 5.092200 6.131669 3.316636 10.936947 6.147864 36 H 6.943810 8.962659 3.345273 7.701461 8.240414 37 H 6.912006 9.107162 4.065518 5.629614 8.110980 38 H 8.083002 10.306145 5.830621 3.487293 9.118391 39 H 6.613871 8.678330 4.894425 3.488332 7.476736 40 H 5.131988 7.228464 2.532328 5.639996 6.226065 41 H 4.190994 4.563753 4.939640 10.716483 4.592851 42 H 7.111509 6.237765 8.277652 14.915629 7.120099 43 H 6.700893 6.082266 7.437735 14.683269 6.966972 44 H 3.266066 3.955198 4.073742 10.944535 4.121088 45 H 2.527301 4.182735 2.756276 9.189059 3.751295 46 H 5.641322 6.969596 3.005532 9.657301 6.671874 47 H 6.641895 7.926186 3.474333 10.554229 7.748352 48 H 6.090517 6.952426 4.187091 11.338870 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391025 1.551714 0.000000 14 C 4.799092 2.544426 1.563223 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976855 2.526393 1.506938 2.481673 17 C 7.239227 4.809192 4.825264 3.916772 4.665014 18 C 6.686488 4.391026 4.274988 3.672852 4.350971 19 C 10.358509 8.947695 8.922361 8.919752 9.277942 20 C 7.391773 5.362236 5.284862 4.937153 5.489373 21 C 8.368562 6.395460 6.521922 6.142965 6.775340 22 C 9.240989 7.469336 7.586045 7.340183 7.892901 23 C 9.242384 7.658018 7.620099 7.538594 7.942917 24 C 8.367778 6.821674 6.596156 6.599912 6.886180 25 C 7.400093 5.630722 5.345063 5.240327 5.575317 26 C 3.313172 2.515603 1.525463 2.537329 2.997995 27 C 3.738916 3.583958 2.536365 3.621037 3.662656 28 C 4.396485 4.719064 3.806066 4.763654 4.651901 29 C 4.696324 5.076559 4.348408 5.118542 5.091852 30 C 4.359016 4.386288 3.844260 4.417084 4.634195 31 C 3.668921 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221943 6.637960 7.639067 33 H 1.080374 2.860613 3.598092 4.874938 5.922505 34 H 4.402013 2.664053 1.930563 2.481865 3.077046 35 H 4.909903 2.738128 2.163833 1.091722 2.153310 36 H 8.162124 5.770333 5.884799 4.952559 5.661530 37 H 8.609065 6.547684 6.810595 6.305278 7.047594 38 H 10.072815 8.327289 8.545055 8.269005 8.869980 39 H 8.617792 7.278204 6.938108 7.076293 7.229272 40 H 6.859953 5.149696 4.633928 4.619291 4.804863 41 H 4.034845 3.830482 2.733434 3.865116 3.816600 42 H 5.526355 6.123512 5.431217 6.168415 6.054659 43 H 4.999481 5.062630 4.689744 5.088637 5.344957 44 H 2.720247 1.089659 2.184908 2.813068 4.225127 45 H 3.297626 1.089279 2.176735 2.737727 4.183443 46 H 6.079806 4.222640 2.784074 2.169349 1.091280 47 H 6.848231 4.710745 3.511995 2.171219 1.091845 48 H 5.884019 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761903 10.288419 6.767348 27 C 4.877298 7.243260 6.561710 10.530329 7.377810 28 C 6.126836 8.530623 7.910375 11.865958 8.755128 29 C 6.576016 8.989337 8.553931 12.910049 9.549222 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764551 32 H 6.785726 7.984644 7.082791 8.880414 7.163839 33 H 5.739851 7.647299 7.230533 11.274142 8.085518 34 H 2.440575 4.189888 3.175287 7.094582 3.780696 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401500 40 H 3.784570 4.022161 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290540 9.775025 6.920300 42 H 7.639172 10.054606 9.629457 13.928009 10.619020 43 H 6.510931 8.775452 8.659523 13.611422 9.864672 44 H 3.387555 5.160650 5.010417 9.858809 6.122905 45 H 2.569597 3.956146 3.547220 8.105844 4.479180 46 H 2.769333 4.791462 4.198196 8.597397 5.102188 47 H 2.685131 4.464745 4.392199 9.447990 5.588154 48 H 3.436934 5.698752 5.407207 10.257778 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025833 7.925221 6.718578 27 C 8.702357 9.609273 9.365979 8.151925 7.069586 28 C 10.082460 10.990686 10.724889 9.489882 8.430600 29 C 10.839066 11.846246 11.706686 10.527058 9.387248 30 C 10.316606 11.422692 11.445182 10.360496 9.133002 31 C 8.963090 10.091951 10.173920 9.140492 7.882354 32 H 7.932053 8.370579 8.093660 7.335657 6.839914 33 H 9.088253 10.046399 10.107003 9.216751 8.168252 34 H 5.105099 5.995794 5.839286 4.726784 3.539096 35 H 6.797045 8.065452 8.393845 7.543032 6.170829 36 H 2.929237 4.246299 5.260326 5.271277 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263760 9.056430 8.681526 7.414563 6.433122 42 H 11.915780 12.912221 12.744276 11.544220 10.425862 43 H 11.040891 12.199060 12.305120 11.267110 10.007126 44 H 7.076806 8.229013 8.539955 7.771952 6.543462 45 H 5.409924 6.503096 6.797955 6.086239 4.904919 46 H 6.455302 7.445010 7.325343 6.172314 4.940651 47 H 6.782597 7.941485 8.097281 7.135714 5.821659 48 H 7.837346 8.942427 8.944957 7.838032 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626304 5.613459 6.430373 7.190232 7.201216 33 H 3.165543 3.688736 4.093392 4.082916 3.606007 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308995 8.318914 9.601051 10.029754 9.215691 37 H 8.331541 9.142547 10.508416 11.151106 10.504489 38 H 10.046123 10.630317 12.013480 12.839008 12.368970 39 H 8.149181 8.191931 9.477354 10.607101 10.581920 40 H 5.904981 6.139347 7.478304 8.484641 8.322836 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488552 5.708031 6.129183 5.423438 46 H 3.319639 3.649067 4.727846 5.433578 5.217387 47 H 4.007876 4.724286 5.633890 5.957078 5.405069 48 H 2.671969 3.194765 3.927384 4.236568 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466820 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023629 4.981181 0.000000 35 H 2.827908 7.126651 4.780187 3.483850 0.000000 36 H 7.860917 8.795556 8.574462 5.230536 5.211481 37 H 9.129064 8.393177 9.261693 5.632886 6.806448 38 H 11.022803 9.123278 10.880937 7.018000 8.931543 39 H 9.437724 7.382174 9.493418 5.012820 8.081812 40 H 7.130757 6.479323 7.590643 2.756799 5.632942 41 H 3.363415 5.279271 4.251917 3.182750 4.521280 42 H 3.383811 7.968594 4.847263 6.933354 6.052420 43 H 2.132497 7.987002 4.103277 6.554115 4.562710 44 H 2.800019 5.158783 2.677949 3.644743 2.561291 45 H 4.098950 4.602361 3.784039 2.559299 3.028779 46 H 4.242225 7.415058 6.259003 2.653797 3.060115 47 H 4.428843 8.596131 6.840315 3.881971 2.514162 48 H 3.069506 7.887975 5.750336 3.754785 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221486 8.815221 10.099836 7.351940 5.456920 42 H 11.091022 12.233362 13.910172 11.583255 9.502999 43 H 9.723188 11.144960 13.113466 11.541365 9.239339 44 H 6.056310 7.087371 9.032855 8.286825 6.107790 45 H 4.864613 5.513153 7.318932 6.656105 4.598725 46 H 5.799015 6.885488 8.468980 6.399583 4.061891 47 H 5.351709 6.963010 8.869600 7.555408 5.164427 48 H 6.691914 8.110870 9.929650 8.105684 5.719901 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974589 4.513881 0.000000 45 H 4.571383 7.186943 6.069500 1.770132 0.000000 46 H 3.490851 6.387297 6.050750 4.763298 4.411554 47 H 4.893555 6.870190 5.983265 4.909131 4.829107 48 H 3.557954 5.131631 4.544967 4.417823 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516162055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3043 2478. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000047 0.000000717 0.000000268 2 9 0.000000378 0.000001104 0.000000652 3 9 -0.000000361 0.000000392 -0.000000090 4 8 -0.000000086 -0.000000014 -0.000000113 5 7 0.000000607 0.000000150 0.000000426 6 7 0.000000859 -0.000000722 0.000000212 7 7 0.000000840 -0.000000399 0.000000550 8 7 -0.000000217 0.000000054 -0.000000070 9 7 -0.000000550 -0.000002046 -0.000001198 10 6 0.000000953 -0.000000847 0.000000291 11 6 0.000001006 -0.000000292 0.000000367 12 6 0.000000488 0.000000127 0.000000357 13 6 0.000000026 0.000000332 0.000000182 14 6 -0.000000148 0.000000701 0.000000188 15 6 -0.000000631 0.000000859 -0.000000041 16 6 -0.000000120 0.000000438 0.000000097 17 6 -0.000000123 0.000000218 0.000000036 18 6 -0.000000126 -0.000000056 -0.000000184 19 6 -0.000000209 -0.000001908 -0.000000770 20 6 -0.000000255 -0.000000516 -0.000000287 21 6 -0.000000122 -0.000000664 -0.000000378 22 6 -0.000000272 -0.000001084 -0.000000506 23 6 -0.000000420 -0.000001296 -0.000000784 24 6 -0.000000482 -0.000001106 -0.000000917 25 6 -0.000000410 -0.000000770 -0.000000586 26 6 -0.000000025 0.000000565 0.000000200 27 6 -0.000000128 0.000000343 0.000000002 28 6 -0.000000221 0.000000590 0.000000137 29 6 -0.000000030 0.000000958 0.000000336 30 6 0.000000185 0.000001136 0.000000534 31 6 0.000000117 0.000000979 0.000000484 32 1 0.000001020 -0.000001143 0.000000180 33 1 0.000000948 0.000000234 0.000000723 34 1 -0.000000194 -0.000000153 -0.000000162 35 1 -0.000000030 0.000000937 0.000000338 36 1 -0.000000032 0.000000235 0.000000071 37 1 0.000000063 -0.000000541 -0.000000158 38 1 -0.000000062 -0.000001266 -0.000000490 39 1 -0.000000602 -0.000001334 -0.000000928 40 1 -0.000000513 -0.000000590 -0.000000563 41 1 -0.000000309 0.000000082 -0.000000147 42 1 -0.000000056 0.000001101 0.000000406 43 1 0.000000273 0.000001434 0.000000747 44 1 0.000000640 0.000000486 0.000000600 45 1 0.000000509 -0.000000018 0.000000345 46 1 -0.000000743 0.000000542 -0.000000256 47 1 -0.000000752 0.000001042 -0.000000078 48 1 -0.000000635 0.000001006 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000620 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 0.000000058 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.64D-11 DEPred=-1.12D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.89306645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 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-0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.457714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978094 7.926390 6.673660 2 9 0 -1.989170 10.819279 2.821709 3 9 0 2.367793 9.375942 -0.054701 4 8 0 1.084455 8.418351 4.470069 5 7 0 1.125853 11.197538 5.089220 6 7 0 2.143403 10.918492 5.935375 7 7 0 2.702023 12.623218 4.566710 8 7 0 -0.492368 7.381523 6.489993 9 7 0 3.769352 4.254739 11.990079 10 6 0 3.060347 11.796680 5.583391 11 6 0 1.480095 12.213181 4.284144 12 6 0 -0.101791 10.427940 5.115956 13 6 0 -0.055070 9.191345 4.179758 14 6 0 -1.351213 8.339301 4.373917 15 6 0 -1.369043 7.117988 3.443989 16 6 0 -1.478382 7.879585 5.803376 17 6 0 -2.193879 7.228612 8.034161 18 6 0 -0.874558 7.012700 7.765492 19 6 0 2.985411 4.722522 11.278601 20 6 0 0.121000 6.429783 8.682261 21 6 0 -0.114510 6.371268 10.060171 22 6 0 0.818183 5.809969 10.914143 23 6 0 2.013890 5.301844 10.397237 24 6 0 2.264439 5.361913 9.023764 25 6 0 1.322493 5.922387 8.177977 26 6 0 0.069887 9.649340 2.730046 27 6 0 1.179046 9.294847 1.966301 28 6 0 1.283531 9.734253 0.658460 29 6 0 0.320775 10.524766 0.057939 30 6 0 -0.791016 10.885661 0.808406 31 6 0 -0.892826 10.445742 2.114730 32 1 0 4.018951 11.848057 6.080515 33 1 0 0.824934 12.618524 3.526735 34 1 0 0.912620 7.973304 5.323008 35 1 0 -2.207691 8.974856 4.140733 36 1 0 -2.744151 7.002799 8.934763 37 1 0 -1.027625 6.781982 10.475282 38 1 0 0.628819 5.770715 11.980386 39 1 0 3.191733 4.967769 8.624606 40 1 0 1.511274 5.963590 7.112533 41 1 0 1.954029 8.677366 2.399025 42 1 0 0.441155 10.847266 -0.969009 43 1 0 -1.579456 11.502643 0.394544 44 1 0 -0.929738 11.081027 4.841479 45 1 0 -0.239923 10.104671 6.146949 46 1 0 -0.486951 6.499188 3.616880 47 1 0 -2.260058 6.514201 3.627457 48 1 0 -1.377336 7.427954 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917754 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647811 4.234231 4.799737 0.000000 5 N 5.482084 3.871441 5.596477 2.847621 0.000000 6 N 5.977246 5.175222 6.189574 3.085320 1.352499 7 N 7.665713 5.320386 5.658087 4.506303 2.188582 8 N 2.551362 5.245464 7.415609 2.764322 4.375246 9 N 9.342021 12.661468 13.163123 9.005270 10.139646 10 C 7.254695 5.837793 6.174763 4.068998 2.084573 11 C 6.630370 4.014658 5.259611 3.819925 1.343563 12 C 4.117926 2.996484 5.825911 2.421322 1.449174 13 C 4.045211 2.869706 4.882109 1.407237 2.499302 14 C 2.847114 2.994433 5.875227 2.438846 3.849290 15 C 3.697748 3.804123 5.594920 2.960310 5.057077 16 C 1.734566 4.218181 7.165837 2.938726 4.277952 17 C 1.718386 6.332808 9.531504 4.986552 5.953627 18 C 2.540038 6.338249 8.789379 4.083308 5.355087 19 C 8.187408 11.551447 12.267009 7.976772 9.148346 20 C 3.984808 7.620143 9.490124 4.756597 6.054021 21 C 4.699678 8.700258 10.839766 6.072669 7.038590 22 C 6.072286 9.922798 11.637568 6.957058 7.940422 23 C 6.758194 10.190938 11.223482 6.760754 7.982661 24 C 6.291558 9.292015 9.926814 5.609842 7.129625 25 C 4.977354 7.977235 8.988697 4.476056 6.116070 26 C 5.273598 2.369995 3.620765 2.360585 3.012919 27 C 6.427575 3.618454 2.346091 2.654439 3.657279 28 C 7.590286 4.070319 1.346332 4.037275 4.668800 29 C 7.835934 3.614001 2.350057 4.948442 5.139509 30 C 6.924002 2.343793 3.605867 4.797164 4.700746 31 C 5.610643 1.356952 4.059869 3.683418 3.672580 32 H 8.043005 6.911998 6.817518 4.792462 3.126637 33 H 6.810453 3.413726 5.071631 4.312618 2.133333 34 H 4.118752 4.772469 5.744970 0.977292 3.239724 35 H 2.847546 2.278042 6.220739 3.355053 4.117336 36 H 2.453637 7.246030 10.610101 6.049422 6.881931 37 H 4.423385 8.706407 11.363891 6.572760 7.290012 38 H 6.768907 10.780688 12.683257 7.976368 8.785535 39 H 7.115223 9.734246 9.769404 5.797182 7.454988 40 H 4.919311 7.364917 7.984173 3.631893 5.624639 41 H 6.569802 4.507247 2.584566 2.261077 3.778133 42 H 8.867535 4.502978 2.590885 5.991413 6.106852 43 H 7.360236 2.554599 4.506157 5.763608 5.426948 44 H 4.183824 2.295731 6.144397 3.359280 2.073741 45 H 3.538349 3.824625 6.766956 2.722054 2.044137 46 H 4.193639 4.642430 5.468618 2.623058 5.181063 47 H 3.433542 4.388201 6.569996 3.939739 5.961106 48 H 4.592856 3.472057 4.882124 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432613 0.000000 9 N 9.149249 11.237306 7.628236 0.000000 10 C 1.317533 1.358382 5.739105 9.921150 0.000000 11 C 2.200627 1.319500 5.665800 11.311893 2.087752 12 C 2.439874 3.603094 3.364696 10.017371 3.477220 13 C 3.301289 4.419167 2.967132 9.999870 4.296950 14 C 4.615487 5.900663 2.476435 10.045385 5.733948 15 C 5.743528 6.938418 3.180590 10.374823 6.788719 16 C 4.729662 6.442607 1.300666 8.885579 5.999341 17 C 6.068948 8.068137 2.302819 7.749408 7.381084 18 C 5.264279 7.382551 1.381665 6.857068 6.567459 19 C 8.224906 10.370669 6.488143 1.157405 9.082111 20 C 5.637731 7.871346 2.467402 5.383581 6.859034 21 C 6.541357 8.786230 3.729552 4.825828 7.717277 22 C 7.255435 9.500480 4.874467 3.505107 8.323757 23 C 7.174380 9.384620 5.086547 2.591374 8.151754 24 C 6.358331 8.531317 4.254270 3.505655 7.340018 25 C 5.537528 7.735986 2.876124 4.827038 6.652768 26 C 4.022978 4.375548 4.426773 11.337370 4.657843 27 C 4.395425 4.489949 5.188278 11.514708 4.783493 28 C 5.476096 5.062870 6.534212 12.830041 5.627222 29 C 6.166137 5.513878 7.205032 13.913370 6.297114 30 C 5.907428 5.417127 6.681961 13.776643 6.201889 31 C 4.903010 4.865854 5.356559 12.553363 5.429937 32 H 2.098294 2.150995 6.361572 9.625161 1.081061 33 H 3.229553 2.145934 6.159736 12.257678 3.146797 34 H 3.250223 5.039409 1.919909 8.150980 4.393033 35 H 5.092198 6.131663 3.316634 10.936945 6.147860 36 H 6.943857 8.962689 3.345274 7.701461 8.240460 37 H 6.912082 9.107224 4.065523 5.629613 8.111061 38 H 8.083052 10.306191 5.830624 3.487294 9.118450 39 H 6.613778 8.678262 4.894424 3.488332 7.476649 40 H 5.131894 7.228398 2.532326 5.639995 6.225981 41 H 4.190976 4.563781 4.939644 10.716498 4.592848 42 H 7.111487 6.237765 8.277654 14.915638 7.120078 43 H 6.700875 6.082246 7.437734 14.683265 6.966948 44 H 3.266071 3.955191 4.073723 10.944502 4.121088 45 H 2.527313 4.182736 2.756255 9.189024 3.751303 46 H 5.641314 6.969611 3.005549 9.657335 6.671875 47 H 6.641892 7.926192 3.474347 10.554259 7.748353 48 H 6.090509 6.952435 4.187103 11.338897 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391035 1.551714 0.000000 14 C 4.799094 2.544423 1.563222 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462664 2.976854 2.526394 1.506939 2.481672 17 C 7.239242 4.809205 4.825271 3.916772 4.665005 18 C 6.686492 4.391022 4.274991 3.672854 4.350976 19 C 10.358492 8.947670 8.922358 8.919757 9.277967 20 C 7.391770 5.362223 5.284862 4.937156 5.489386 21 C 8.368583 6.395468 6.521934 6.142969 6.775346 22 C 9.241002 7.469336 7.586054 7.340188 7.892913 23 C 9.242371 7.657996 7.620096 7.538598 7.942939 24 C 8.367739 6.821630 6.596140 6.599914 6.886210 25 C 7.400057 5.630680 5.345046 5.240329 5.575345 26 C 3.313184 2.515603 1.525463 2.537329 2.997995 27 C 3.738944 3.583961 2.536365 3.621035 3.662654 28 C 4.396510 4.719067 3.806066 4.763653 4.651899 29 C 4.696337 5.076561 4.348409 5.118541 5.091851 30 C 4.359015 4.386288 3.844260 4.417084 4.634196 31 C 3.668917 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221938 6.637959 7.639064 33 H 1.080374 2.860612 3.598110 4.874943 5.922523 34 H 4.402024 2.664046 1.930562 2.481868 3.077055 35 H 4.909896 2.738125 2.163832 1.091723 2.153310 36 H 8.162143 5.770350 5.884807 4.952558 5.661518 37 H 8.609109 6.547713 6.810618 6.305284 7.047592 38 H 10.072843 8.327300 8.545069 8.269011 8.869987 39 H 8.617732 7.278145 6.938083 7.076295 7.229309 40 H 6.859893 5.149633 4.633897 4.619292 4.804901 41 H 4.034882 3.830486 2.733434 3.865114 3.816597 42 H 5.526368 6.123515 5.431217 6.168414 6.054658 43 H 4.999471 5.062629 4.689744 5.088637 5.344959 44 H 2.720237 1.089659 2.184907 2.813062 4.225121 45 H 3.297623 1.089279 2.176735 2.737725 4.183442 46 H 6.079821 4.222638 2.784073 2.169349 1.091280 47 H 6.848237 4.710743 3.511995 2.171219 1.091845 48 H 5.884031 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699668 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027132 2.500932 3.716509 1.399115 22 C 5.973061 4.402199 3.771728 2.451989 2.418993 23 C 6.320149 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933607 3.763197 2.452123 2.418947 25 C 4.161040 3.753902 2.487159 3.717370 1.398334 26 C 3.869693 6.254454 5.761906 10.288421 6.767350 27 C 4.877298 7.243264 6.561715 10.530339 7.377817 28 C 6.126836 8.530626 7.910380 11.865969 8.755135 29 C 6.576017 8.989340 8.553935 12.910057 9.549227 30 C 5.870152 8.219097 7.962905 12.722840 9.093086 31 C 4.531462 6.861656 6.611900 11.479220 7.764550 32 H 6.785739 7.984689 7.082815 8.880403 7.163854 33 H 5.739852 7.647304 7.230532 11.274126 8.085511 34 H 2.440580 4.189899 3.175294 7.094584 3.780701 35 H 2.120352 4.267123 4.331994 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820230 2.742025 2.723898 4.581610 2.158311 38 H 6.858796 5.066141 4.644136 2.672964 3.401452 39 H 6.184496 5.870677 4.631905 2.673275 3.401501 40 H 3.784570 4.022168 2.686854 4.590147 2.148079 41 H 4.899745 7.145542 6.290547 9.775039 6.920309 42 H 7.639173 10.054608 9.629461 13.928018 10.619025 43 H 6.510931 8.775454 8.659523 13.611419 9.864670 44 H 3.387549 5.160656 5.010407 9.858778 6.122886 45 H 2.569598 3.956163 3.547215 8.105810 4.479161 46 H 2.769332 4.791454 4.198204 8.597430 5.102206 47 H 2.685128 4.464729 4.392202 9.448018 5.588167 48 H 3.436934 5.698744 5.407213 10.257804 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031842 9.070841 9.025835 7.925212 6.718567 27 C 8.702375 9.609291 9.365988 8.151922 7.069581 28 C 10.082477 10.990704 10.724899 9.489882 8.430597 29 C 10.839080 11.846260 11.706692 10.527056 9.387243 30 C 10.316615 11.422700 11.445182 10.360488 9.132994 31 C 8.963099 10.091957 10.173918 9.140481 7.882343 32 H 7.932111 8.370627 8.093657 7.335605 6.839868 33 H 9.088264 10.046405 10.106989 9.216719 8.168222 34 H 5.105117 5.995809 5.839289 4.726772 3.539082 35 H 6.797045 8.065451 8.393844 7.543030 6.170826 36 H 2.929230 4.246294 5.260326 5.271281 4.275232 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263782 9.056453 8.681539 7.414563 6.433119 42 H 11.915793 12.912235 12.744284 11.544219 10.425859 43 H 11.040897 12.199064 12.305118 11.267100 10.007117 44 H 7.076805 8.229005 8.539927 7.771907 6.543418 45 H 5.409929 6.503091 6.797924 6.086186 4.904866 46 H 6.455313 7.445028 7.325373 6.172353 4.940687 47 H 6.782596 7.941492 8.097306 7.135753 5.821696 48 H 7.837353 8.942440 8.944980 7.838061 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626287 5.613439 6.430347 7.190203 7.201188 33 H 3.165575 3.688791 4.093449 4.082958 3.606025 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037393 4.989142 5.046243 4.094209 36 H 7.309001 8.318919 9.601054 10.029757 9.215694 37 H 8.331563 9.142573 10.508441 11.151127 10.504506 38 H 10.046140 10.630341 12.013504 12.839028 12.368983 39 H 8.149164 8.191919 9.477346 10.607092 10.581905 40 H 5.904959 6.139328 7.478290 8.484627 8.322820 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987990 4.920367 4.975487 4.040185 45 H 3.461002 4.488553 5.708032 6.129185 5.423439 46 H 3.319639 3.649064 4.727843 5.433577 5.217387 47 H 4.007877 4.724285 5.633888 5.957078 5.405071 48 H 2.671972 3.194765 3.927383 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466798 0.000000 33 H 3.108928 4.161388 0.000000 34 H 4.434595 5.023626 4.981200 0.000000 35 H 2.827908 7.126648 4.780180 3.483851 0.000000 36 H 7.860923 8.795613 8.574467 5.230547 5.211479 37 H 9.129081 8.393273 9.261722 5.632914 6.806450 38 H 11.022815 9.123353 10.880954 7.018021 8.931543 39 H 9.437706 7.382077 9.493370 5.012798 8.081809 40 H 7.130737 6.479233 7.590596 2.756762 5.632940 41 H 3.363415 5.279257 4.251977 3.182752 4.521278 42 H 3.383811 7.968563 4.847304 6.933356 6.052419 43 H 2.132497 7.986973 4.103279 6.554116 4.562710 44 H 2.800020 5.158785 2.677932 3.644735 2.561282 45 H 4.098951 4.602371 3.784032 2.559289 3.028778 46 H 4.242226 7.415056 6.259029 2.653807 3.060115 47 H 4.428846 8.596131 6.840327 3.881978 2.514163 48 H 3.069510 7.887967 5.750359 3.754794 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.708586 2.455974 0.000000 39 H 6.282695 4.951701 4.298197 0.000000 40 H 4.744377 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815251 10.099865 7.351930 5.456900 42 H 11.091024 12.233383 13.910191 11.583247 9.502987 43 H 9.723191 11.144973 13.113474 11.541349 9.239323 44 H 6.056319 7.087390 9.032857 8.286766 6.107731 45 H 4.864635 5.513184 7.318940 6.656036 4.598652 46 H 5.799005 6.885490 8.468993 6.399631 4.061940 47 H 5.351688 6.962995 8.869600 7.555459 5.164481 48 H 6.691903 8.110870 9.929660 8.105721 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974594 4.513882 0.000000 45 H 4.571385 7.186945 6.069501 1.770132 0.000000 46 H 3.490847 6.387296 6.050750 4.763293 4.411551 47 H 4.893552 6.870190 5.983268 4.909124 4.829106 48 H 3.557952 5.131630 4.544970 4.417820 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511885690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2410 2207. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000239 0.000000715 0.000000178 2 9 0.000000260 0.000001108 0.000000677 3 9 -0.000000567 0.000000482 0.000000070 4 8 -0.000000335 0.000000184 -0.000000069 5 7 0.000000827 -0.000000462 0.000000297 6 7 0.000000477 -0.000000437 0.000000160 7 7 0.000001166 -0.000000759 0.000000153 8 7 0.000000067 -0.000000218 0.000000092 9 7 -0.000000437 -0.000002178 -0.000001061 10 6 0.000000832 -0.000000677 0.000000507 11 6 0.000001061 0.000000282 0.000000737 12 6 0.000000433 0.000000227 0.000000439 13 6 0.000000347 0.000000404 0.000000066 14 6 -0.000000324 0.000000370 0.000000155 15 6 -0.000000378 0.000000848 -0.000000076 16 6 -0.000000786 0.000000733 -0.000000023 17 6 -0.000000115 0.000000244 0.000000152 18 6 -0.000000119 0.000000023 -0.000000414 19 6 -0.000000479 -0.000001642 -0.000001086 20 6 -0.000000192 -0.000000563 -0.000000227 21 6 -0.000000069 -0.000000660 -0.000000393 22 6 0.000000027 -0.000001163 -0.000000529 23 6 -0.000000452 -0.000001327 -0.000000746 24 6 -0.000000456 -0.000001234 -0.000000642 25 6 -0.000000523 -0.000000757 -0.000000540 26 6 -0.000000016 0.000000486 0.000000293 27 6 -0.000000314 0.000000447 0.000000093 28 6 0.000000154 0.000000466 -0.000000113 29 6 -0.000000135 0.000000964 0.000000481 30 6 0.000000101 0.000001150 0.000000496 31 6 0.000000281 0.000000865 0.000000513 32 1 0.000000976 -0.000001130 0.000000166 33 1 0.000000880 0.000000141 0.000000634 34 1 -0.000000141 -0.000000163 -0.000000181 35 1 -0.000000036 0.000000871 0.000000320 36 1 -0.000000028 0.000000223 0.000000062 37 1 0.000000048 -0.000000453 -0.000000194 38 1 -0.000000018 -0.000001222 -0.000000558 39 1 -0.000000692 -0.000001364 -0.000000909 40 1 -0.000000595 -0.000000600 -0.000000618 41 1 -0.000000246 0.000000070 -0.000000127 42 1 -0.000000038 0.000001110 0.000000374 43 1 0.000000301 0.000001420 0.000000711 44 1 0.000000675 0.000000478 0.000000678 45 1 0.000000642 0.000000016 0.000000318 46 1 -0.000000850 0.000000565 -0.000000298 47 1 -0.000000812 0.000001042 -0.000000059 48 1 -0.000000640 0.000001076 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002178 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000081 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= 0.00D+00 DEPred=-2.46D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.35554350D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818179D-03 Quartic linear search produced a step of -0.45675. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 -0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 -0.00000 -0.00000 -0.00000 2.14055 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 -0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 -0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 0.00000 2.05366 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11344 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00683 -0.00000 -0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27110 0.00000 0.00001 -0.00000 0.00001 1.27111 D6 -0.83633 -0.00000 0.00001 -0.00000 0.00001 -0.83633 D7 -2.93516 0.00000 0.00001 -0.00000 0.00001 -2.93515 D8 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D9 3.11826 0.00000 0.00000 -0.00000 -0.00000 3.11826 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13401 -0.00000 -0.00000 0.00000 -0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03453 -0.00000 -0.00000 -0.00000 -0.00000 0.03452 D14 -1.55918 -0.00000 -0.00001 -0.00000 -0.00001 -1.55919 D15 2.58166 -0.00000 -0.00001 -0.00000 -0.00001 2.58165 D16 0.54204 -0.00000 -0.00001 -0.00000 -0.00001 0.54203 D17 1.55275 -0.00000 -0.00001 -0.00000 -0.00001 1.55274 D18 -0.58960 -0.00000 -0.00001 -0.00000 -0.00001 -0.58961 D19 -2.62922 -0.00000 -0.00001 -0.00000 -0.00001 -2.62923 D20 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 -0.00000 -0.00000 -0.00000 -0.00000 0.00131 D25 3.13342 -0.00000 0.00000 -0.00000 0.00000 3.13342 D26 -0.00744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12023 -0.00000 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0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.895979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978091 7.926402 6.673665 2 9 0 -1.989177 10.819270 2.821701 3 9 0 2.367802 9.375949 -0.054693 4 8 0 1.084455 8.418360 4.470074 5 7 0 1.125845 11.197544 5.089221 6 7 0 2.143385 10.918507 5.935391 7 7 0 2.702022 12.623215 4.566711 8 7 0 -0.492369 7.381521 6.489992 9 7 0 3.769352 4.254724 11.990068 10 6 0 3.060334 11.796690 5.583407 11 6 0 1.480097 12.213177 4.284138 12 6 0 -0.101799 10.427945 5.115955 13 6 0 -0.055072 9.191348 4.179759 14 6 0 -1.351213 8.339300 4.373916 15 6 0 -1.369035 7.117984 3.443990 16 6 0 -1.478383 7.879586 5.803376 17 6 0 -2.193875 7.228623 8.034165 18 6 0 -0.874557 7.012703 7.765492 19 6 0 2.985412 4.722510 11.278592 20 6 0 0.121001 6.429783 8.682260 21 6 0 -0.114498 6.371284 10.060171 22 6 0 0.818195 5.809982 10.914141 23 6 0 2.013891 5.301836 10.397231 24 6 0 2.264430 5.361888 9.023755 25 6 0 1.322484 5.922367 8.177970 26 6 0 0.069886 9.649340 2.730047 27 6 0 1.179049 9.294851 1.966306 28 6 0 1.283536 9.734256 0.658464 29 6 0 0.320778 10.524763 0.057939 30 6 0 -0.791017 10.885654 0.808402 31 6 0 -0.892829 10.445737 2.114727 32 1 0 4.018932 11.848072 6.080540 33 1 0 0.824944 12.618511 3.526717 34 1 0 0.912619 7.973310 5.323012 35 1 0 -2.207693 8.974850 4.140729 36 1 0 -2.744145 7.002815 8.934770 37 1 0 -1.027604 6.782015 10.475286 38 1 0 0.628840 5.770741 11.980386 39 1 0 3.191714 4.967728 8.624594 40 1 0 1.511256 5.963558 7.112524 41 1 0 1.954034 8.677375 2.399034 42 1 0 0.441160 10.847262 -0.969009 43 1 0 -1.579459 11.502631 0.394536 44 1 0 -0.929746 11.081031 4.841475 45 1 0 -0.239933 10.104678 6.146948 46 1 0 -0.486941 6.499188 3.616885 47 1 0 -2.260048 6.514195 3.627456 48 1 0 -1.377326 7.427950 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917750 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482073 3.871446 5.596474 2.847616 0.000000 6 N 5.977228 5.175228 6.189585 3.085324 1.352499 7 N 7.665703 5.320397 5.658075 4.506292 2.188582 8 N 2.551362 5.245465 7.415606 2.764321 4.375249 9 N 9.342021 12.661472 13.163114 9.005268 10.139654 10 C 7.254679 5.837801 6.174768 4.068995 2.084573 11 C 6.630363 4.014668 5.259595 3.819913 1.343563 12 C 4.117917 2.996486 5.825910 2.421320 1.449174 13 C 4.045206 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994432 5.875227 2.438847 3.849290 15 C 3.697756 3.804121 5.594920 2.960311 5.057076 16 C 1.734566 4.218180 7.165837 2.938726 4.277951 17 C 1.718386 6.332806 9.531502 4.986548 5.953618 18 C 2.540037 6.338249 8.789375 4.083305 5.355084 19 C 8.187407 11.551451 12.266999 7.976770 9.148353 20 C 3.984808 7.620144 9.490119 4.756594 6.054022 21 C 4.699679 8.700256 10.839756 6.072660 7.038578 22 C 6.072286 9.922797 11.637557 6.957049 7.940414 23 C 6.758193 10.190941 11.223474 6.760752 7.982667 24 C 6.291556 9.292021 9.926812 5.609846 7.129643 25 C 4.977352 7.977241 8.988696 4.476062 6.116087 26 C 5.273595 2.369995 3.620765 2.360584 3.012920 27 C 6.427574 3.618454 2.346091 2.654438 3.657276 28 C 7.590286 4.070319 1.346332 4.037274 4.668799 29 C 7.835933 3.614001 2.350057 4.948441 5.139510 30 C 6.924000 2.343793 3.605867 4.797163 4.700749 31 C 5.610640 1.356952 4.059869 3.683418 3.672584 32 H 8.042987 6.912007 6.817530 4.792461 3.126637 33 H 6.810451 3.413735 5.071599 4.312602 2.133332 34 H 4.118748 4.772469 5.744969 0.977292 3.239724 35 H 2.847546 2.278041 6.220739 3.355054 4.117339 36 H 2.453638 7.246027 10.610099 6.049417 6.881919 37 H 4.423386 8.706400 11.363878 6.572745 7.289988 38 H 6.768908 10.780685 12.683243 7.976357 8.785520 39 H 7.115221 9.734256 9.769404 5.797192 7.455017 40 H 4.919308 7.364926 7.984177 3.631908 5.624670 41 H 6.569801 4.507247 2.584566 2.261076 3.778129 42 H 8.867535 4.502978 2.590885 5.991412 6.106852 43 H 7.360234 2.554600 4.506157 5.763608 5.426952 44 H 4.183817 2.295734 6.144394 3.359279 2.073742 45 H 3.538337 3.824626 6.766955 2.722054 2.044135 46 H 4.193647 4.642428 5.468619 2.623060 5.181062 47 H 3.433555 4.388199 6.569997 3.939740 5.961106 48 H 4.592864 3.472054 4.882124 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432612 0.000000 9 N 9.149256 11.237307 7.628235 0.000000 10 C 1.317533 1.358382 5.739103 9.921153 0.000000 11 C 2.200627 1.319500 5.665801 11.311897 2.087752 12 C 2.439873 3.603095 3.364703 10.017381 3.477220 13 C 3.301293 4.419164 2.967133 9.999871 4.296951 14 C 4.615488 5.900662 2.476434 10.045383 5.733948 15 C 5.743531 6.938413 3.180585 10.374813 6.788719 16 C 4.729658 6.442603 1.300666 8.885579 5.999336 17 C 6.068930 8.068127 2.302819 7.749408 7.381068 18 C 5.264270 7.382544 1.381664 6.857068 6.567449 19 C 8.224912 10.370670 6.488142 1.157405 9.082112 20 C 5.637727 7.871341 2.467401 5.383581 6.859028 21 C 6.541336 8.786212 3.729551 4.825828 7.717254 22 C 7.255419 9.500465 4.874466 3.505107 8.323737 23 C 7.174383 9.384619 5.086546 2.591374 8.151753 24 C 6.358353 8.531330 4.254270 3.505655 7.340036 25 C 5.537549 7.735999 2.876124 4.827038 6.652785 26 C 4.022986 4.375546 4.426773 11.337369 4.657849 27 C 4.395434 4.489940 5.188276 11.514703 4.783498 28 C 5.476107 5.062862 6.534211 12.830035 5.627229 29 C 6.166147 5.513878 7.205031 13.913366 6.297123 30 C 5.907437 5.417132 6.681960 13.776642 6.201900 31 C 4.903017 4.865859 5.356559 12.553364 5.429946 32 H 2.098294 2.150995 6.361569 9.625162 1.081061 33 H 3.229553 2.145934 6.159738 12.257683 3.146797 34 H 3.250228 5.039402 1.919908 8.150979 4.393031 35 H 5.092199 6.131666 3.316635 10.936946 6.147862 36 H 6.943836 8.962676 3.345273 7.701461 8.240439 37 H 6.912046 9.107194 4.065520 5.629614 8.111022 38 H 8.083026 10.306167 5.830623 3.487293 9.118419 39 H 6.613816 8.678288 4.894424 3.488332 7.476683 40 H 5.131934 7.228424 2.532327 5.639995 6.226016 41 H 4.190985 4.563766 4.939641 10.716491 4.592849 42 H 7.111497 6.237764 8.277652 14.915633 7.120088 43 H 6.700884 6.082255 7.437734 14.683266 6.966960 44 H 3.266068 3.955195 4.073731 10.944514 4.121088 45 H 2.527306 4.182735 2.756264 9.189037 3.751299 46 H 5.641318 6.969603 3.005542 9.657321 6.671874 47 H 6.641894 7.926189 3.474342 10.554248 7.748352 48 H 6.090512 6.952430 4.187098 11.338886 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391030 1.551714 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897829 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976855 2.526394 1.506939 2.481673 17 C 7.239236 4.809199 4.825268 3.916772 4.665009 18 C 6.686490 4.391023 4.274989 3.672853 4.350974 19 C 10.358496 8.947679 8.922358 8.919754 9.277957 20 C 7.391770 5.362227 5.284861 4.937154 5.489381 21 C 8.368572 6.395462 6.521928 6.142967 6.775344 22 C 9.240994 7.469334 7.586049 7.340185 7.892909 23 C 9.242374 7.658004 7.620096 7.538596 7.942930 24 C 8.367754 6.821648 6.596147 6.599913 6.886198 25 C 7.400071 5.630698 5.345053 5.240328 5.575333 26 C 3.313179 2.515603 1.525463 2.537329 2.997995 27 C 3.738931 3.583959 2.536365 3.621035 3.662654 28 C 4.396498 4.719065 3.806066 4.763653 4.651899 29 C 4.696331 5.076560 4.348409 5.118541 5.091851 30 C 4.359015 4.386288 3.844260 4.417084 4.634195 31 C 3.668919 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464036 5.221940 6.637960 7.639065 33 H 1.080374 2.860613 3.598102 4.874941 5.922514 34 H 4.402018 2.664048 1.930562 2.481867 3.077052 35 H 4.909900 2.738127 2.163832 1.091723 2.153310 36 H 8.162136 5.770343 5.884804 4.952558 5.661524 37 H 8.609087 6.547698 6.810606 6.305281 7.047593 38 H 10.072828 8.327293 8.545062 8.269008 8.869985 39 H 8.617755 7.278169 6.938093 7.076294 7.229294 40 H 6.859918 5.149660 4.633910 4.619291 4.804885 41 H 4.034865 3.830484 2.733434 3.865115 3.816598 42 H 5.526362 6.123514 5.431217 6.168414 6.054658 43 H 4.999476 5.062630 4.689744 5.088637 5.344958 44 H 2.720243 1.089659 2.184908 2.813065 4.225124 45 H 3.297624 1.089279 2.176735 2.737727 4.183443 46 H 6.079814 4.222639 2.784074 2.169349 1.091280 47 H 6.848234 4.710744 3.511995 2.171219 1.091845 48 H 5.884025 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753900 2.487159 3.717370 1.398334 26 C 3.869692 6.254451 5.761904 10.288419 6.767348 27 C 4.877298 7.243262 6.561712 10.530334 7.377813 28 C 6.126836 8.530624 7.910377 11.865963 8.755131 29 C 6.576016 8.989338 8.553932 12.910052 9.549224 30 C 5.870152 8.219096 7.962903 12.722839 9.093085 31 C 4.531461 6.861654 6.611899 11.479220 7.764549 32 H 6.785733 7.984669 7.082802 8.880402 7.163845 33 H 5.739852 7.647303 7.230532 11.274130 8.085513 34 H 2.440578 4.189894 3.175291 7.094582 3.780698 35 H 2.120352 4.267124 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784570 4.022165 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290543 9.775032 6.920304 42 H 7.639172 10.054606 9.629459 13.928013 10.619022 43 H 6.510931 8.775453 8.659523 13.611420 9.864670 44 H 3.387552 5.160653 5.010411 9.858789 6.122893 45 H 2.569598 3.956156 3.547216 8.105822 4.479167 46 H 2.769333 4.791458 4.198201 8.597417 5.102199 47 H 2.685130 4.464736 4.392202 9.448008 5.588163 48 H 3.436934 5.698748 5.407211 10.257794 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031835 9.070835 9.025833 7.925215 6.718571 27 C 8.702366 9.609282 9.365983 8.151923 7.069583 28 C 10.082469 10.990695 10.724893 9.489881 8.430598 29 C 10.839073 11.846253 11.706688 10.527056 9.387244 30 C 10.316610 11.422696 11.445181 10.360491 9.132997 31 C 8.963094 10.091953 10.173918 9.140485 7.882347 32 H 7.932081 8.370601 8.093653 7.335623 6.839885 33 H 9.088257 10.046400 10.106992 9.216730 8.168234 34 H 5.105109 5.995801 5.839287 4.726777 3.539088 35 H 6.797045 8.065451 8.393844 7.543031 6.170827 36 H 2.929233 4.246296 5.260326 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263771 9.056442 8.681533 7.414562 6.433120 42 H 11.915786 12.912228 12.744279 11.544218 10.425860 43 H 11.040894 12.199061 12.305118 11.267104 10.007120 44 H 7.076803 8.229006 8.539937 7.771925 6.543436 45 H 5.409925 6.503091 6.797935 6.086207 4.904888 46 H 6.455309 7.445021 7.325361 6.172337 4.940672 47 H 6.782598 7.941491 8.097297 7.135738 5.821681 48 H 7.837351 8.942435 8.944970 7.838049 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626295 5.613448 6.430359 7.190217 7.201201 33 H 3.165560 3.688765 4.093422 4.082938 3.606017 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308998 8.318917 9.601053 10.029755 9.215693 37 H 8.331552 9.142560 10.508429 11.151117 10.504497 38 H 10.046131 10.630329 12.013492 12.839018 12.368976 39 H 8.149171 8.191924 9.477349 10.607095 10.581911 40 H 5.904968 6.139336 7.478296 8.484633 8.322827 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920365 4.975485 4.040184 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319639 3.649064 4.727844 5.433577 5.217387 47 H 4.007876 4.724284 5.633888 5.957077 5.405069 48 H 2.671970 3.194764 3.927382 4.236566 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466809 0.000000 33 H 3.108923 4.161388 0.000000 34 H 4.434594 5.023626 4.981190 0.000000 35 H 2.827908 7.126649 4.780184 3.483851 0.000000 36 H 7.860920 8.795587 8.574466 5.230543 5.211480 37 H 9.129073 8.393227 9.261707 5.632901 6.806448 38 H 11.022808 9.123315 10.880944 7.018011 8.931543 39 H 9.437713 7.382115 9.493388 5.012808 8.081810 40 H 7.130745 6.479270 7.590615 2.756778 5.632941 41 H 3.363415 5.279263 4.251948 3.182751 4.521279 42 H 3.383811 7.968577 4.847284 6.933355 6.052419 43 H 2.132497 7.986987 4.103278 6.554116 4.562709 44 H 2.800020 5.158784 2.677941 3.644738 2.561287 45 H 4.098951 4.602365 3.784036 2.559293 3.028779 46 H 4.242225 7.415056 6.259017 2.653804 3.060115 47 H 4.428844 8.596131 6.840321 3.881976 2.514163 48 H 3.069508 7.887970 5.750347 3.754791 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744373 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815237 10.099851 7.351934 5.456908 42 H 11.091022 12.233372 13.910181 11.583250 9.502992 43 H 9.723190 11.144966 13.113469 11.541356 9.239330 44 H 6.056315 7.087379 9.032853 8.286790 6.107756 45 H 4.864626 5.513169 7.318934 6.656064 4.598682 46 H 5.799010 6.885490 8.468989 6.399611 4.061919 47 H 5.351698 6.963003 8.869602 7.555439 5.164459 48 H 6.691908 8.110870 9.929656 8.105706 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974592 4.513882 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490848 6.387296 6.050750 4.763296 4.411553 47 H 4.893552 6.870189 5.983266 4.909128 4.829107 48 H 3.557952 5.131629 4.544968 4.417822 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514791020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000000 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3574 3424. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000011 0.000000721 0.000000262 2 9 0.000000396 0.000001086 0.000000648 3 9 -0.000000422 0.000000418 -0.000000037 4 8 -0.000000135 0.000000050 -0.000000091 5 7 0.000000692 0.000000010 0.000000329 6 7 0.000000755 -0.000000713 0.000000224 7 7 0.000000818 -0.000000474 0.000000486 8 7 -0.000000136 -0.000000027 0.000000003 9 7 -0.000000423 -0.000002135 -0.000001075 10 6 0.000000952 -0.000000779 0.000000296 11 6 0.000001103 -0.000000129 0.000000458 12 6 0.000000458 0.000000175 0.000000406 13 6 0.000000099 0.000000325 0.000000185 14 6 -0.000000193 0.000000627 0.000000161 15 6 -0.000000536 0.000000859 -0.000000046 16 6 -0.000000237 0.000000499 0.000000133 17 6 -0.000000156 0.000000215 0.000000079 18 6 -0.000000091 0.000000005 -0.000000378 19 6 -0.000000603 -0.000001650 -0.000001135 20 6 -0.000000248 -0.000000533 -0.000000246 21 6 -0.000000110 -0.000000662 -0.000000337 22 6 -0.000000068 -0.000001165 -0.000000573 23 6 -0.000000268 -0.000001389 -0.000000705 24 6 -0.000000476 -0.000001159 -0.000000641 25 6 -0.000000408 -0.000000788 -0.000000584 26 6 -0.000000011 0.000000524 0.000000240 27 6 -0.000000094 0.000000362 -0.000000039 28 6 -0.000000143 0.000000572 0.000000073 29 6 -0.000000044 0.000000946 0.000000390 30 6 0.000000191 0.000001131 0.000000499 31 6 0.000000011 0.000001021 0.000000502 32 1 0.000001001 -0.000001147 0.000000176 33 1 0.000000931 0.000000188 0.000000713 34 1 -0.000000212 -0.000000173 -0.000000160 35 1 -0.000000047 0.000000925 0.000000318 36 1 -0.000000042 0.000000226 0.000000062 37 1 0.000000055 -0.000000528 -0.000000175 38 1 -0.000000068 -0.000001255 -0.000000523 39 1 -0.000000658 -0.000001313 -0.000000931 40 1 -0.000000540 -0.000000579 -0.000000587 41 1 -0.000000299 0.000000079 -0.000000140 42 1 -0.000000054 0.000001103 0.000000403 43 1 0.000000288 0.000001430 0.000000742 44 1 0.000000625 0.000000492 0.000000608 45 1 0.000000544 -0.000000014 0.000000360 46 1 -0.000000769 0.000000544 -0.000000267 47 1 -0.000000776 0.000001044 -0.000000069 48 1 -0.000000638 0.000001034 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000051 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= -1.73D-11 DEPred=-2.90D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.78622797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.796704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978096 7.926386 6.673659 2 9 0 -1.989168 10.819282 2.821711 3 9 0 2.367791 9.375940 -0.054702 4 8 0 1.084455 8.418349 4.470068 5 7 0 1.125856 11.197538 5.089217 6 7 0 2.143409 10.918490 5.935368 7 7 0 2.702023 12.623219 4.566704 8 7 0 -0.492368 7.381524 6.489994 9 7 0 3.769350 4.254743 11.990083 10 6 0 3.060351 11.796680 5.583382 11 6 0 1.480094 12.213182 4.284143 12 6 0 -0.101788 10.427939 5.115958 13 6 0 -0.055069 9.191345 4.179759 14 6 0 -1.351213 8.339302 4.373918 15 6 0 -1.369044 7.117989 3.443988 16 6 0 -1.478383 7.879585 5.803377 17 6 0 -2.193880 7.228607 8.034159 18 6 0 -0.874559 7.012698 7.765492 19 6 0 2.985410 4.722525 11.278603 20 6 0 0.120999 6.429782 8.682262 21 6 0 -0.114514 6.371261 10.060170 22 6 0 0.818178 5.809964 10.914143 23 6 0 2.013889 5.301845 10.397239 24 6 0 2.264442 5.361920 9.023767 25 6 0 1.322496 5.922393 8.177979 26 6 0 0.069887 9.649340 2.730047 27 6 0 1.179045 9.294846 1.966301 28 6 0 1.283530 9.734253 0.658460 29 6 0 0.320774 10.524766 0.057940 30 6 0 -0.791016 10.885663 0.808408 31 6 0 -0.892825 10.445744 2.114732 32 1 0 4.018958 11.848056 6.080501 33 1 0 0.824929 12.618527 3.526738 34 1 0 0.912620 7.973303 5.323008 35 1 0 -2.207691 8.974858 4.140735 36 1 0 -2.744153 7.002791 8.934760 37 1 0 -1.027632 6.781971 10.475280 38 1 0 0.628812 5.770705 11.980386 39 1 0 3.191738 4.967781 8.624611 40 1 0 1.511279 5.963600 7.112536 41 1 0 1.954028 8.677364 2.399025 42 1 0 0.441154 10.847266 -0.969008 43 1 0 -1.579455 11.502646 0.394547 44 1 0 -0.929736 11.081026 4.841485 45 1 0 -0.239916 10.104669 6.146951 46 1 0 -0.486953 6.499188 3.616879 47 1 0 -2.260060 6.514204 3.627456 48 1 0 -1.377337 7.427957 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917756 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647812 4.234232 4.799737 0.000000 5 N 5.482090 3.871438 5.596475 2.847622 0.000000 6 N 5.977255 5.175220 6.189568 3.085319 1.352499 7 N 7.665719 5.320382 5.658085 4.506306 2.188582 8 N 2.551362 5.245464 7.415609 2.764322 4.375247 9 N 9.342021 12.661467 13.163125 9.005271 10.139645 10 C 7.254704 5.837789 6.174757 4.068999 2.084573 11 C 6.630375 4.014654 5.259613 3.819929 1.343563 12 C 4.117930 2.996485 5.825912 2.421321 1.449174 13 C 4.045212 2.869706 4.882109 1.407237 2.499302 14 C 2.847113 2.994433 5.875226 2.438846 3.849290 15 C 3.697745 3.804123 5.594918 2.960310 5.057077 16 C 1.734566 4.218181 7.165836 2.938726 4.277954 17 C 1.718386 6.332809 9.531504 4.986553 5.953633 18 C 2.540038 6.338249 8.789379 4.083309 5.355090 19 C 8.187407 11.551446 12.267010 7.976773 9.148346 20 C 3.984808 7.620143 9.490124 4.756598 6.054024 21 C 4.699678 8.700259 10.839768 6.072671 7.038596 22 C 6.072285 9.922798 11.637571 6.957060 7.940427 23 C 6.758194 10.190937 11.223483 6.760755 7.982662 24 C 6.291558 9.292013 9.926814 5.609840 7.129622 25 C 4.977354 7.977233 8.988696 4.476055 6.116067 26 C 5.273599 2.369995 3.620765 2.360584 3.012918 27 C 6.427575 3.618454 2.346091 2.654439 3.657277 28 C 7.590286 4.070319 1.346332 4.037275 4.668798 29 C 7.835934 3.614001 2.350057 4.948441 5.139507 30 C 6.924002 2.343793 3.605867 4.797163 4.700744 31 C 5.610644 1.356952 4.059869 3.683418 3.672578 32 H 8.043015 6.911994 6.817509 4.792462 3.126637 33 H 6.810455 3.413721 5.071637 4.312623 2.133332 34 H 4.118753 4.772469 5.744970 0.977292 3.239726 35 H 2.847547 2.278042 6.220738 3.355053 4.117336 36 H 2.453637 7.246031 10.610101 6.049423 6.881938 37 H 4.423384 8.706409 11.363895 6.572763 7.290022 38 H 6.768907 10.780689 12.683261 7.976371 8.785543 39 H 7.115223 9.734243 9.769402 5.797179 7.454981 40 H 4.919312 7.364914 7.984170 3.631888 5.624631 41 H 6.569802 4.507247 2.584566 2.261076 3.778133 42 H 8.867535 4.502978 2.590885 5.991413 6.106849 43 H 7.360236 2.554600 4.506157 5.763608 5.426945 44 H 4.183826 2.295733 6.144399 3.359280 2.073741 45 H 3.538357 3.824627 6.766955 2.722053 2.044137 46 H 4.193636 4.642430 5.468617 2.623058 5.181064 47 H 3.433538 4.388201 6.569994 3.939739 5.961107 48 H 4.592854 3.472057 4.882121 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432616 0.000000 9 N 9.149250 11.237310 7.628236 0.000000 10 C 1.317533 1.358382 5.739108 9.921154 0.000000 11 C 2.200627 1.319500 5.665801 11.311894 2.087752 12 C 2.439874 3.603094 3.364695 10.017368 3.477220 13 C 3.301288 4.419168 2.967131 9.999869 4.296949 14 C 4.615487 5.900664 2.476436 10.045385 5.733949 15 C 5.743528 6.938417 3.180592 10.374826 6.788719 16 C 4.729666 6.442609 1.300666 8.885579 5.999345 17 C 6.068958 8.068145 2.302819 7.749408 7.381094 18 C 5.264285 7.382556 1.381665 6.857068 6.567466 19 C 8.224908 10.370674 6.488143 1.157405 9.082116 20 C 5.637736 7.871351 2.467402 5.383581 6.859041 21 C 6.541368 8.786241 3.729553 4.825828 7.717290 22 C 7.255445 9.500490 4.874467 3.505107 8.323768 23 C 7.174383 9.384625 5.086547 2.591374 8.151759 24 C 6.358328 8.531317 4.254270 3.505655 7.340018 25 C 5.537525 7.735986 2.876124 4.827037 6.652768 26 C 4.022974 4.375546 4.426773 11.337370 4.657840 27 C 4.395420 4.489947 5.188277 11.514709 4.783489 28 C 5.476091 5.062867 6.534212 12.830043 5.627216 29 C 6.166132 5.513874 7.205032 13.913371 6.297107 30 C 5.907423 5.417122 6.681960 13.776643 6.201883 31 C 4.903006 4.865850 5.356559 12.553363 5.429932 32 H 2.098294 2.150995 6.361576 9.625168 1.081061 33 H 3.229553 2.145934 6.159737 12.257679 3.146797 34 H 3.250224 5.039413 1.919909 8.150980 4.393035 35 H 5.092199 6.131662 3.316634 10.936945 6.147860 36 H 6.943869 8.962698 3.345274 7.701460 8.240472 37 H 6.912098 9.107238 4.065523 5.629613 8.111078 38 H 8.083064 10.306203 5.830625 3.487293 9.118465 39 H 6.613770 8.678258 4.894423 3.488332 7.476643 40 H 5.131886 7.228393 2.532325 5.639995 6.225974 41 H 4.190971 4.563782 4.939644 10.716500 4.592844 42 H 7.111481 6.237760 8.277654 14.915639 7.120071 43 H 6.700870 6.082240 7.437734 14.683265 6.966942 44 H 3.266071 3.955191 4.073719 10.944497 4.121088 45 H 2.527313 4.182736 2.756253 9.189017 3.751303 46 H 5.641314 6.969612 3.005551 9.657338 6.671875 47 H 6.641893 7.926192 3.474349 10.554263 7.748353 48 H 6.090506 6.952433 4.187104 11.338900 6.994792 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391036 1.551714 0.000000 14 C 4.799095 2.544424 1.563222 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462666 2.976855 2.526395 1.506939 2.481672 17 C 7.239247 4.809208 4.825273 3.916772 4.665004 18 C 6.686495 4.391022 4.274991 3.672854 4.350976 19 C 10.358494 8.947667 8.922357 8.919757 9.277969 20 C 7.391773 5.362222 5.284862 4.937156 5.489387 21 C 8.368590 6.395470 6.521935 6.142970 6.775346 22 C 9.241009 7.469337 7.586055 7.340188 7.892914 23 C 9.242373 7.657993 7.620096 7.538598 7.942941 24 C 8.367738 6.821625 6.596139 6.599915 6.886214 25 C 7.400056 5.630675 5.345044 5.240329 5.575348 26 C 3.313184 2.515603 1.525463 2.537328 2.997995 27 C 3.738945 3.583961 2.536365 3.621035 3.662653 28 C 4.396511 4.719067 3.806066 4.763652 4.651897 29 C 4.696336 5.076562 4.348409 5.118540 5.091850 30 C 4.359012 4.386289 3.844260 4.417084 4.634195 31 C 3.668914 3.103774 2.557281 3.122681 3.614921 32 H 3.131461 4.464036 5.221937 6.637960 7.639064 33 H 1.080374 2.860612 3.598112 4.874943 5.922523 34 H 4.402028 2.664045 1.930561 2.481868 3.077055 35 H 4.909895 2.738126 2.163832 1.091723 2.153310 36 H 8.162149 5.770354 5.884809 4.952558 5.661516 37 H 8.609119 6.547718 6.810621 6.305285 7.047591 38 H 10.072851 8.327303 8.545071 8.269011 8.869988 39 H 8.617727 7.278137 6.938080 7.076295 7.229314 40 H 6.859888 5.149625 4.633893 4.619292 4.804906 41 H 4.034885 3.830485 2.733434 3.865114 3.816596 42 H 5.526367 6.123515 5.431217 6.168414 6.054657 43 H 4.999467 5.062630 4.689744 5.088637 5.344958 44 H 2.720237 1.089659 2.184907 2.813061 4.225121 45 H 3.297623 1.089279 2.176735 2.737727 4.183443 46 H 6.079823 4.222639 2.784074 2.169349 1.091280 47 H 6.848237 4.710743 3.511995 2.171219 1.091845 48 H 5.884030 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027132 2.500932 3.716509 1.399115 22 C 5.973061 4.402199 3.771729 2.451988 2.418993 23 C 6.320149 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933608 3.763197 2.452123 2.418947 25 C 4.161040 3.753902 2.487159 3.717370 1.398334 26 C 3.869693 6.254454 5.761906 10.288420 6.767350 27 C 4.877298 7.243264 6.561715 10.530339 7.377817 28 C 6.126836 8.530626 7.910380 11.865970 8.755136 29 C 6.576016 8.989340 8.553935 12.910057 9.549227 30 C 5.870152 8.219098 7.962905 12.722839 9.093086 31 C 4.531462 6.861657 6.611900 11.479219 7.764550 32 H 6.785743 7.984701 7.082823 8.880410 7.163863 33 H 5.739852 7.647307 7.230533 11.274127 8.085512 34 H 2.440580 4.189900 3.175295 7.094585 3.780702 35 H 2.120352 4.267123 4.331994 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820230 2.742023 2.723898 4.581610 2.158311 38 H 6.858796 5.066140 4.644136 2.672963 3.401452 39 H 6.184496 5.870677 4.631905 2.673275 3.401501 40 H 3.784571 4.022169 2.686854 4.590147 2.148079 41 H 4.899745 7.145543 6.290547 9.775040 6.920310 42 H 7.639172 10.054608 9.629461 13.928018 10.619025 43 H 6.510931 8.775455 8.659523 13.611419 9.864670 44 H 3.387547 5.160656 5.010405 9.858773 6.122882 45 H 2.569600 3.956169 3.547215 8.105804 4.479158 46 H 2.769332 4.791452 4.198204 8.597433 5.102208 47 H 2.685128 4.464726 4.392203 9.448022 5.588169 48 H 3.436934 5.698743 5.407213 10.257806 6.537319 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410212 2.784523 2.405872 1.384468 0.000000 26 C 8.031844 9.070842 9.025835 7.925210 6.718566 27 C 8.702377 9.609293 9.365989 8.151922 7.069580 28 C 10.082479 10.990706 10.724900 9.489881 8.430596 29 C 10.839081 11.846262 11.706693 10.527055 9.387242 30 C 10.316617 11.422701 11.445182 10.360487 9.132992 31 C 8.963100 10.091958 10.173918 9.140480 7.882341 32 H 7.932126 8.370642 8.093664 7.335605 6.839868 33 H 9.088268 10.046409 10.106990 9.216717 8.168220 34 H 5.105120 5.995811 5.839290 4.726771 3.539080 35 H 6.797045 8.065451 8.393844 7.543030 6.170826 36 H 2.929229 4.246293 5.260326 5.271281 4.275232 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263784 9.056455 8.681541 7.414563 6.433118 42 H 11.915795 12.912237 12.744284 11.544218 10.425858 43 H 11.040899 12.199065 12.305117 11.267099 10.007115 44 H 7.076804 8.229003 8.539922 7.771901 6.543412 45 H 5.409930 6.503090 6.797919 6.086178 4.904859 46 H 6.455314 7.445029 7.325375 6.172357 4.940691 47 H 6.782596 7.941493 8.097309 7.135758 5.821701 48 H 7.837354 8.942441 8.944982 7.838064 6.554917 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626283 5.613433 6.430339 7.190195 7.201181 33 H 3.165577 3.688796 4.093455 4.082961 3.606025 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094209 36 H 7.309002 8.318920 9.601055 10.029757 9.215695 37 H 8.331566 9.142576 10.508444 11.151130 10.504508 38 H 10.046142 10.630344 12.013507 12.839030 12.368985 39 H 8.149161 8.191917 9.477345 10.607090 10.581903 40 H 5.904956 6.139325 7.478287 8.484625 8.322817 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987992 4.920370 4.975490 4.040188 45 H 3.461002 4.488552 5.708032 6.129185 5.423440 46 H 3.319638 3.649063 4.727842 5.433576 5.217387 47 H 4.007877 4.724283 5.633887 5.957076 5.405070 48 H 2.671971 3.194763 3.927381 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466793 0.000000 33 H 3.108927 4.161388 0.000000 34 H 4.434594 5.023629 4.981203 0.000000 35 H 2.827908 7.126648 4.780178 3.483851 0.000000 36 H 7.860924 8.795627 8.574470 5.230548 5.211480 37 H 9.129084 8.393293 9.261728 5.632918 6.806450 38 H 11.022816 9.123372 10.880959 7.018024 8.931544 39 H 9.437703 7.382071 9.493366 5.012796 8.081809 40 H 7.130734 6.479226 7.590591 2.756757 5.632940 41 H 3.363415 5.279251 4.251984 3.182752 4.521278 42 H 3.383811 7.968554 4.847307 6.933355 6.052418 43 H 2.132497 7.986966 4.103277 6.554116 4.562709 44 H 2.800022 5.158785 2.677931 3.644734 2.561282 45 H 4.098952 4.602371 3.784031 2.559286 3.028781 46 H 4.242226 7.415056 6.259031 2.653807 3.060115 47 H 4.428845 8.596131 6.840326 3.881979 2.514163 48 H 3.069509 7.887964 5.750359 3.754794 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.708584 2.455974 0.000000 39 H 6.282695 4.951701 4.298197 0.000000 40 H 4.744378 4.292301 4.950951 2.470216 0.000000 41 H 8.221492 8.815255 10.099868 7.351928 5.456897 42 H 11.091024 12.233385 13.910194 11.583246 9.502985 43 H 9.723192 11.144975 13.113476 11.541347 9.239321 44 H 6.056320 7.087392 9.032856 8.286758 6.107723 45 H 4.864641 5.513189 7.318941 6.656025 4.598641 46 H 5.799002 6.885490 8.468994 6.399636 4.061945 47 H 5.351685 6.962993 8.869600 7.555466 5.164489 48 H 6.691901 8.110869 9.929660 8.105725 5.719940 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974597 4.513885 0.000000 45 H 4.571383 7.186946 6.069503 1.770132 0.000000 46 H 3.490846 6.387295 6.050750 4.763293 4.411552 47 H 4.893551 6.870188 5.983267 4.909124 4.829108 48 H 3.557950 5.131628 4.544969 4.417820 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511353554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000001 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2944 2769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1111 585. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000235 0.000000708 0.000000168 2 9 0.000000257 0.000001109 0.000000683 3 9 -0.000000523 0.000000472 0.000000033 4 8 -0.000000303 0.000000124 -0.000000024 5 7 0.000000747 -0.000000486 0.000000410 6 7 0.000000515 -0.000000359 0.000000126 7 7 0.000001211 -0.000000659 0.000000304 8 7 -0.000000025 -0.000000164 0.000000011 9 7 -0.000000481 -0.000002138 -0.000001117 10 6 0.000000877 -0.000000750 0.000000463 11 6 0.000001000 0.000000138 0.000000629 12 6 0.000000455 0.000000219 0.000000409 13 6 0.000000276 0.000000433 0.000000030 14 6 -0.000000270 0.000000457 0.000000188 15 6 -0.000000438 0.000000831 -0.000000075 16 6 -0.000000712 0.000000698 -0.000000070 17 6 -0.000000082 0.000000257 0.000000125 18 6 -0.000000142 -0.000000041 -0.000000238 19 6 -0.000000348 -0.000001749 -0.000000937 20 6 -0.000000198 -0.000000541 -0.000000293 21 6 -0.000000064 -0.000000666 -0.000000368 22 6 -0.000000072 -0.000001113 -0.000000522 23 6 -0.000000455 -0.000001314 -0.000000752 24 6 -0.000000485 -0.000001209 -0.000000748 25 6 -0.000000509 -0.000000761 -0.000000556 26 6 -0.000000038 0.000000519 0.000000245 27 6 -0.000000353 0.000000448 0.000000151 28 6 0.000000116 0.000000476 -0.000000061 29 6 -0.000000130 0.000000984 0.000000429 30 6 0.000000085 0.000001147 0.000000540 31 6 0.000000380 0.000000819 0.000000513 32 1 0.000000978 -0.000001117 0.000000172 33 1 0.000000871 0.000000168 0.000000598 34 1 -0.000000108 -0.000000156 -0.000000193 35 1 -0.000000033 0.000000872 0.000000339 36 1 -0.000000022 0.000000234 0.000000065 37 1 0.000000049 -0.000000454 -0.000000181 38 1 -0.000000022 -0.000001217 -0.000000546 39 1 -0.000000666 -0.000001377 -0.000000926 40 1 -0.000000580 -0.000000612 -0.000000609 41 1 -0.000000259 0.000000080 -0.000000139 42 1 -0.000000042 0.000001110 0.000000372 43 1 0.000000288 0.000001424 0.000000707 44 1 0.000000671 0.000000472 0.000000658 45 1 0.000000618 0.000000025 0.000000308 46 1 -0.000000837 0.000000567 -0.000000296 47 1 -0.000000794 0.000001040 -0.000000066 48 1 -0.000000637 0.000001054 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 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= 3.18D-12 DEPred=-8.80D-12 R=-3.62D-01 Trust test=-3.62D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.35448408D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 0.00000 -0.00001 -0.00001 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 0.00000 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0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.179421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926432 6.673675 2 9 0 -1.989193 10.819254 2.821688 3 9 0 2.367810 9.375963 -0.054684 4 8 0 1.084457 8.418384 4.470084 5 7 0 1.125828 11.197554 5.089228 6 7 0 2.143340 10.918540 5.935440 7 7 0 2.702031 12.623198 4.566719 8 7 0 -0.492369 7.381516 6.489987 9 7 0 3.769351 4.254693 11.990048 10 6 0 3.060305 11.796707 5.583456 11 6 0 1.480111 12.213158 4.284122 12 6 0 -0.101818 10.427958 5.115950 13 6 0 -0.055077 9.191358 4.179760 14 6 0 -1.351211 8.339295 4.373914 15 6 0 -1.369011 7.117975 3.443994 16 6 0 -1.478382 7.879590 5.803376 17 6 0 -2.193865 7.228651 8.034175 18 6 0 -0.874552 7.012712 7.765493 19 6 0 2.985412 4.722486 11.278574 20 6 0 0.121005 6.429783 8.682256 21 6 0 -0.114474 6.371318 10.060173 22 6 0 0.818218 5.810007 10.914138 23 6 0 2.013892 5.301820 10.397218 24 6 0 2.264411 5.361839 9.023737 25 6 0 1.322466 5.922326 8.177956 26 6 0 0.069881 9.649344 2.730046 27 6 0 1.179051 9.294862 1.966310 28 6 0 1.283539 9.734263 0.658468 29 6 0 0.320776 10.524758 0.057936 30 6 0 -0.791026 10.885642 0.808393 31 6 0 -0.892838 10.445729 2.114719 32 1 0 4.018888 11.848100 6.080617 33 1 0 0.824985 12.618469 3.526666 34 1 0 0.912617 7.973324 5.323016 35 1 0 -2.207696 8.974834 4.140717 36 1 0 -2.744131 7.002854 8.934784 37 1 0 -1.027562 6.782082 10.475293 38 1 0 0.628880 5.770792 11.980387 39 1 0 3.191678 4.967647 8.624569 40 1 0 1.511221 5.963493 7.112507 41 1 0 1.954039 8.677395 2.399044 42 1 0 0.441159 10.847255 -0.969013 43 1 0 -1.579471 11.502610 0.394521 44 1 0 -0.929763 11.081042 4.841461 45 1 0 -0.239959 10.104694 6.146943 46 1 0 -0.486913 6.499187 3.616900 47 1 0 -2.260020 6.514178 3.627455 48 1 0 -1.377295 7.427935 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647801 4.234230 4.799738 0.000000 5 N 5.482043 3.871460 5.596476 2.847602 0.000000 6 N 5.977179 5.175242 6.189629 3.085333 1.352499 7 N 7.665674 5.320426 5.658057 4.506256 2.188582 8 N 2.551362 5.245469 7.415602 2.764323 4.375253 9 N 9.342020 12.661482 13.163103 9.005267 10.139667 10 C 7.254634 5.837825 6.174801 4.068984 2.084573 11 C 6.630345 4.014693 5.259556 3.819873 1.343564 12 C 4.117892 2.996487 5.825909 2.421317 1.449175 13 C 4.045196 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875226 2.438848 3.849291 15 C 3.697777 3.804124 5.594917 2.960309 5.057073 16 C 1.734565 4.218177 7.165835 2.938726 4.277944 17 C 1.718387 6.332798 9.531499 4.986542 5.953593 18 C 2.540037 6.338248 8.789370 4.083301 5.355074 19 C 8.187406 11.551459 12.266989 7.976768 9.148364 20 C 3.984808 7.620148 9.490112 4.756592 6.054020 21 C 4.699680 8.700251 10.839739 6.072643 7.038550 22 C 6.072287 9.922795 11.637540 6.957036 7.940394 23 C 6.758192 10.190948 11.223464 6.760750 7.982675 24 C 6.291554 9.292036 9.926813 5.609859 7.129678 25 C 4.977350 7.977255 8.988700 4.476077 6.116121 26 C 5.273587 2.369995 3.620764 2.360584 3.012925 27 C 6.427569 3.618454 2.346091 2.654439 3.657279 28 C 7.590283 4.070320 1.346331 4.037275 4.668804 29 C 7.835928 3.614001 2.350056 4.948441 5.139520 30 C 6.923993 2.343794 3.605867 4.797163 4.700762 31 C 5.610631 1.356952 4.059869 3.683418 3.672595 32 H 8.042934 6.912032 6.817583 4.792458 3.126637 33 H 6.810448 3.413761 5.071511 4.312549 2.133332 34 H 4.118740 4.772469 5.744967 0.977292 3.239719 35 H 2.847546 2.278040 6.220736 3.355054 4.117347 36 H 2.453639 7.246019 10.610096 6.049409 6.881889 37 H 4.423388 8.706386 11.363854 6.572719 7.289937 38 H 6.768910 10.780679 12.683220 7.976336 8.785487 39 H 7.115218 9.734277 9.769413 5.797216 7.455073 40 H 4.919303 7.364947 7.984192 3.631944 5.624730 41 H 6.569798 4.507247 2.584567 2.261077 3.778125 42 H 8.867531 4.502978 2.590885 5.991413 6.106862 43 H 7.360227 2.554601 4.506157 5.763608 5.426967 44 H 4.183800 2.295737 6.144390 3.359278 2.073745 45 H 3.538303 3.824622 6.766955 2.722053 2.044133 46 H 4.193665 4.642433 5.468621 2.623060 5.181056 47 H 3.433589 4.388199 6.569991 3.939740 5.961104 48 H 4.592883 3.472058 4.882115 3.366867 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432603 0.000000 9 N 9.149265 11.237298 7.628234 0.000000 10 C 1.317533 1.358382 5.739094 9.921146 0.000000 11 C 2.200626 1.319500 5.665800 11.311900 2.087753 12 C 2.439870 3.603096 3.364717 10.017404 3.477219 13 C 3.301304 4.419153 2.967137 9.999876 4.296954 14 C 4.615490 5.900658 2.476432 10.045378 5.733947 15 C 5.743536 6.938399 3.180570 10.374786 6.788716 16 C 4.729643 6.442592 1.300667 8.885578 5.999320 17 C 6.068881 8.068096 2.302819 7.749407 7.381020 18 C 5.264243 7.382523 1.381664 6.857067 6.567418 19 C 8.224917 10.370658 6.488140 1.157405 9.082102 20 C 5.637710 7.871323 2.467401 5.383580 6.859003 21 C 6.541282 8.786167 3.729548 4.825828 7.717192 22 C 7.255377 9.500424 4.874463 3.505106 8.323683 23 C 7.174383 9.384606 5.086544 2.591374 8.151738 24 C 6.358393 8.531346 4.254270 3.505655 7.340062 25 C 5.537587 7.736014 2.876126 4.827037 6.652809 26 C 4.023013 4.375544 4.426774 11.337371 4.657869 27 C 4.395472 4.489924 5.188274 11.514698 4.783522 28 C 5.476149 5.062854 6.534209 12.830029 5.627262 29 C 6.166186 5.513887 7.205030 13.913363 6.297161 30 C 5.907469 5.417154 6.681961 13.776644 6.201936 31 C 4.903043 4.865877 5.356561 12.553368 5.429974 32 H 2.098294 2.150995 6.361556 9.625148 1.081061 33 H 3.229553 2.145934 6.159738 12.257687 3.146797 34 H 3.250237 5.039377 1.919907 8.150979 4.393023 35 H 5.092204 6.131677 3.316637 10.936947 6.147869 36 H 6.943777 8.962641 3.345273 7.701459 8.240382 37 H 6.911958 9.107126 4.065516 5.629614 8.110930 38 H 8.082963 10.306109 5.830620 3.487292 9.118344 39 H 6.613891 8.678327 4.894426 3.488332 7.476743 40 H 5.132013 7.228467 2.532329 5.639996 6.226077 41 H 4.191022 4.563734 4.939638 10.716483 4.592865 42 H 7.111538 6.237776 8.277651 14.915629 7.120129 43 H 6.700913 6.082287 7.437736 14.683271 6.966998 44 H 3.266062 3.955206 4.073751 10.944543 4.121089 45 H 2.527289 4.182735 2.756282 9.189067 3.751288 46 H 5.641324 6.969579 3.005522 9.657285 6.671867 47 H 6.641896 7.926178 3.474328 10.554219 7.748349 48 H 6.090522 6.952417 4.187084 11.338856 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.391014 1.551714 0.000000 14 C 4.799090 2.544428 1.563224 0.000000 15 C 5.897814 3.918827 2.562555 1.535152 0.000000 16 C 5.462658 2.976855 2.526393 1.506938 2.481673 17 C 7.239220 4.809185 4.825261 3.916772 4.665018 18 C 6.686480 4.391025 4.274987 3.672850 4.350967 19 C 10.358497 8.947700 8.922363 8.919750 9.277931 20 C 7.391764 5.362238 5.284863 4.937152 5.489366 21 C 8.368545 6.395454 6.521917 6.142962 6.775336 22 C 9.240972 7.469332 7.586042 7.340180 7.892896 23 C 9.242373 7.658023 7.620100 7.538592 7.942907 24 C 8.367774 6.821686 6.596162 6.599910 6.886167 25 C 7.400092 5.630736 5.345069 5.240326 5.575305 26 C 3.313163 2.515603 1.525463 2.537328 2.997993 27 C 3.738896 3.583959 2.536365 3.621034 3.662651 28 C 4.396469 4.719065 3.806066 4.763652 4.651897 29 C 4.696318 5.076560 4.348408 5.118540 5.091850 30 C 4.359020 4.386288 3.844259 4.417084 4.634196 31 C 3.668924 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221947 6.637959 7.639065 33 H 1.080374 2.860616 3.598074 4.874935 5.922490 34 H 4.401994 2.664055 1.930563 2.481863 3.077039 35 H 4.909912 2.738133 2.163833 1.091722 2.153309 36 H 8.162117 5.770325 5.884795 4.952559 5.661535 37 H 8.609042 6.547669 6.810585 6.305274 7.047593 38 H 10.072793 8.327281 8.545048 8.269002 8.869976 39 H 8.617794 7.278223 6.938118 7.076292 7.229256 40 H 6.859959 5.149717 4.633941 4.619290 4.804846 41 H 4.034818 3.830483 2.733433 3.865113 3.816592 42 H 5.526350 6.123513 5.431216 6.168413 6.054658 43 H 4.999492 5.062630 4.689744 5.088637 5.344961 44 H 2.720259 1.089659 2.184910 2.813076 4.225134 45 H 3.297630 1.089279 2.176735 2.737726 4.183441 46 H 6.079789 4.222641 2.784076 2.169350 1.091280 47 H 6.848224 4.710746 3.511995 2.171218 1.091845 48 H 5.884008 4.244480 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542409 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761901 10.288420 6.767348 27 C 4.877296 7.243257 6.561708 10.530329 7.377809 28 C 6.126834 8.530620 7.910373 11.865957 8.755127 29 C 6.576014 8.989334 8.553929 12.910049 9.549221 30 C 5.870150 8.219091 7.962901 12.722840 9.093085 31 C 4.531459 6.861648 6.611897 11.479223 7.764550 32 H 6.785714 7.984610 7.082763 8.880383 7.163810 33 H 5.739850 7.647302 7.230532 11.274133 8.085514 34 H 2.440575 4.189887 3.175286 7.094582 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686850 4.590148 2.148078 41 H 4.899743 7.145535 6.290538 9.775024 6.920298 42 H 7.639170 10.054603 9.629455 13.928008 10.619019 43 H 6.510929 8.775449 8.659521 13.611423 9.864671 44 H 3.387559 5.160648 5.010421 9.858816 6.122910 45 H 2.569595 3.956136 3.547219 8.105851 4.479183 46 H 2.769332 4.791463 4.198189 8.597381 5.102177 47 H 2.685133 4.464754 4.392199 9.447981 5.588149 48 H 3.436934 5.698756 5.407203 10.257766 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025834 7.925226 6.718583 27 C 8.702352 9.609268 9.365978 8.151929 7.069591 28 C 10.082455 10.990682 10.724888 9.489886 8.430604 29 C 10.839061 11.846242 11.706685 10.527062 9.387251 30 C 10.316601 11.422688 11.445182 10.360500 9.133007 31 C 8.963085 10.091947 10.173921 9.140497 7.882359 32 H 7.932003 8.370530 8.093629 7.335647 6.839906 33 H 9.088244 10.046390 10.106995 9.216747 8.168251 34 H 5.105094 5.995790 5.839286 4.726789 3.539103 35 H 6.797046 8.065452 8.393846 7.543034 6.170830 36 H 2.929238 4.246299 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263754 9.056425 8.681525 7.414567 6.433126 42 H 11.915774 12.912216 12.744275 11.544223 10.425866 43 H 11.040887 12.199056 12.305121 11.267114 10.007131 44 H 7.076803 8.229013 8.539962 7.771967 6.543477 45 H 5.409917 6.503093 6.797961 6.086254 4.904935 46 H 6.455294 7.445000 7.325328 6.172296 4.940633 47 H 6.782598 7.941483 8.097273 7.135700 5.821645 48 H 7.837341 8.942420 8.944946 7.838017 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626323 5.613485 6.430408 7.190268 7.201246 33 H 3.165516 3.688691 4.093346 4.082884 3.605993 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037390 4.989140 5.046240 4.094206 36 H 7.308991 8.318912 9.601049 10.029750 9.215687 37 H 8.331532 9.142537 10.508407 11.151097 10.504480 38 H 10.046117 10.630310 12.013473 12.839001 12.368964 39 H 8.149190 8.191939 9.477362 10.607109 10.581928 40 H 5.904991 6.139356 7.478313 8.484649 8.322844 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987986 4.920362 4.975481 4.040182 45 H 3.461001 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649066 4.727847 5.433581 5.217392 47 H 4.007874 4.724280 5.633884 5.957074 5.405068 48 H 2.671966 3.194755 3.927376 4.236564 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466842 0.000000 33 H 3.108908 4.161389 0.000000 34 H 4.434594 5.023621 4.981158 0.000000 35 H 2.827906 7.126656 4.780198 3.483850 0.000000 36 H 7.860913 8.795516 8.574466 5.230534 5.211482 37 H 9.129055 8.393114 9.261682 5.632877 6.806447 38 H 11.022797 9.123218 10.880925 7.017994 8.931544 39 H 9.437733 7.382181 9.493415 5.012830 8.081814 40 H 7.130766 6.479335 7.590645 2.756814 5.632943 41 H 3.363415 5.279295 4.251866 3.182749 4.521276 42 H 3.383811 7.968634 4.847232 6.933353 6.052416 43 H 2.132497 7.987032 4.103277 6.554115 4.562708 44 H 2.800020 5.158782 2.677967 3.644746 2.561302 45 H 4.098949 4.602352 3.784049 2.559302 3.028781 46 H 4.242230 7.415053 6.258980 2.653789 3.060115 47 H 4.428843 8.596128 6.840306 3.881966 2.514161 48 H 3.069509 7.887977 5.750317 3.754776 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950951 2.470218 0.000000 41 H 8.221484 8.815211 10.099828 7.351948 5.456929 42 H 11.091019 12.233352 13.910165 11.583262 9.503006 43 H 9.723185 11.144951 13.113460 11.541373 9.239347 44 H 6.056306 7.087360 9.032850 8.286844 6.107812 45 H 4.864601 5.513137 7.318924 6.656126 4.598749 46 H 5.799018 6.885484 8.468971 6.399562 4.061868 47 H 5.351720 6.963017 8.869602 7.555390 5.164407 48 H 6.691920 8.110868 9.929645 8.105667 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974588 4.513880 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490847 6.387301 6.050756 4.763304 4.411551 47 H 4.893547 6.870186 5.983266 4.909139 4.829107 48 H 3.557941 5.131627 4.544972 4.417829 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521073112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000011 0.000022 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3099 757. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000240 0.000000672 0.000000336 2 9 0.000000435 0.000001110 0.000000632 3 9 -0.000000166 0.000000343 -0.000000207 4 8 0.000000044 -0.000000239 -0.000000136 5 7 0.000000717 0.000000184 0.000000409 6 7 0.000000879 -0.000000684 0.000000375 7 7 0.000000803 -0.000000142 0.000000733 8 7 -0.000000409 0.000000293 -0.000000354 9 7 -0.000000483 -0.000002056 -0.000001181 10 6 0.000000984 -0.000001035 0.000000030 11 6 0.000000779 -0.000000552 0.000000316 12 6 0.000000574 0.000000125 0.000000336 13 6 -0.000000262 0.000000277 0.000000239 14 6 -0.000000011 0.000000926 0.000000180 15 6 -0.000000823 0.000000829 -0.000000039 16 6 0.000000407 0.000000210 0.000000171 17 6 -0.000000108 0.000000310 -0.000000045 18 6 -0.000000223 -0.000000182 0.000000154 19 6 -0.000000484 -0.000001824 -0.000000923 20 6 -0.000000252 -0.000000456 -0.000000451 21 6 -0.000000119 -0.000000715 -0.000000261 22 6 -0.000000247 -0.000001048 -0.000000575 23 6 -0.000000224 -0.000001368 -0.000000762 24 6 -0.000000532 -0.000001134 -0.000000772 25 6 -0.000000321 -0.000000758 -0.000000586 26 6 0.000000039 0.000000619 0.000000194 27 6 -0.000000002 0.000000324 -0.000000018 28 6 -0.000000507 0.000000681 0.000000339 29 6 0.000000060 0.000000955 0.000000221 30 6 0.000000177 0.000001114 0.000000594 31 6 0.000000054 0.000001006 0.000000447 32 1 0.000001021 -0.000001126 0.000000212 33 1 0.000000996 0.000000248 0.000000717 34 1 -0.000000217 -0.000000110 -0.000000159 35 1 0.000000001 0.000001004 0.000000383 36 1 -0.000000061 0.000000263 0.000000066 37 1 0.000000088 -0.000000555 -0.000000124 38 1 -0.000000084 -0.000001236 -0.000000483 39 1 -0.000000620 -0.000001344 -0.000000967 40 1 -0.000000483 -0.000000645 -0.000000560 41 1 -0.000000329 0.000000116 -0.000000174 42 1 -0.000000073 0.000001101 0.000000420 43 1 0.000000255 0.000001429 0.000000758 44 1 0.000000611 0.000000456 0.000000499 45 1 0.000000388 0.000000069 0.000000391 46 1 -0.000000680 0.000000538 -0.000000238 47 1 -0.000000713 0.000001048 -0.000000081 48 1 -0.000000639 0.000000960 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000072 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= 4.18D-11 DEPred=-6.18D-11 R=-6.77D-01 Trust test=-6.77D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.21318822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60430 0.39570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 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 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.398385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926417 6.673670 2 9 0 -1.989184 10.819264 2.821696 3 9 0 2.367804 9.375953 -0.054691 4 8 0 1.084456 8.418371 4.470079 5 7 0 1.125838 11.197549 5.089224 6 7 0 2.143366 10.918521 5.935412 7 7 0 2.702025 12.623209 4.566716 8 7 0 -0.492369 7.381519 6.489990 9 7 0 3.769351 4.254709 11.990059 10 6 0 3.060321 11.796698 5.583429 11 6 0 1.480104 12.213169 4.284131 12 6 0 -0.101807 10.427952 5.115952 13 6 0 -0.055074 9.191353 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369024 7.117980 3.443993 16 6 0 -1.478382 7.879589 5.803377 17 6 0 -2.193870 7.228637 8.034170 18 6 0 -0.874554 7.012708 7.765493 19 6 0 2.985411 4.722498 11.278584 20 6 0 0.121003 6.429783 8.682259 21 6 0 -0.114488 6.371296 10.060172 22 6 0 0.818203 5.809989 10.914140 23 6 0 2.013891 5.301828 10.397225 24 6 0 2.264422 5.361869 9.023748 25 6 0 1.322477 5.922352 8.177965 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179050 9.294855 1.966307 28 6 0 1.283537 9.734258 0.658465 29 6 0 0.320776 10.524760 0.057937 30 6 0 -0.791021 10.885648 0.808398 31 6 0 -0.892833 10.445734 2.114723 32 1 0 4.018913 11.848085 6.080575 33 1 0 0.824962 12.618493 3.526694 34 1 0 0.912618 7.973316 5.323013 35 1 0 -2.207694 8.974843 4.140724 36 1 0 -2.744139 7.002834 8.934777 37 1 0 -1.027588 6.782039 10.475289 38 1 0 0.628855 5.770757 11.980386 39 1 0 3.191701 4.967697 8.624583 40 1 0 1.511243 5.963535 7.112517 41 1 0 1.954036 8.677383 2.399037 42 1 0 0.441158 10.847257 -0.969012 43 1 0 -1.579465 11.502622 0.394530 44 1 0 -0.929753 11.081037 4.841468 45 1 0 -0.239944 10.104686 6.146945 46 1 0 -0.486929 6.499187 3.616893 47 1 0 -2.260036 6.514188 3.627457 48 1 0 -1.377312 7.427942 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482059 3.871452 5.596476 2.847610 0.000000 6 N 5.977206 5.175234 6.189606 3.085327 1.352499 7 N 7.665689 5.320409 5.658071 4.506277 2.188582 8 N 2.551362 5.245467 7.415605 2.764322 4.375251 9 N 9.342020 12.661477 13.163110 9.005268 10.139661 10 C 7.254659 5.837812 6.174785 4.068991 2.084573 11 C 6.630355 4.014678 5.259579 3.819896 1.343563 12 C 4.117906 2.996486 5.825910 2.421319 1.449174 13 C 4.045202 2.869705 4.882108 1.407236 2.499300 14 C 2.847115 2.994432 5.875226 2.438847 3.849290 15 C 3.697765 3.804123 5.594919 2.960309 5.057074 16 C 1.734565 4.218178 7.165836 2.938726 4.277947 17 C 1.718386 6.332802 9.531501 4.986546 5.953607 18 C 2.540037 6.338249 8.789374 4.083303 5.355080 19 C 8.187407 11.551454 12.266996 7.976769 9.148359 20 C 3.984808 7.620146 9.490117 4.756594 6.054022 21 C 4.699680 8.700255 10.839750 6.072654 7.038569 22 C 6.072287 9.922797 11.637551 6.957045 7.940408 23 C 6.758193 10.190945 11.223471 6.760751 7.982671 24 C 6.291556 9.292027 9.926812 5.609851 7.129657 25 C 4.977351 7.977246 8.988697 4.476068 6.116101 26 C 5.273592 2.369995 3.620765 2.360584 3.012923 27 C 6.427572 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139515 30 C 6.923996 2.343793 3.605867 4.797163 4.700755 31 C 5.610636 1.356952 4.059869 3.683418 3.672589 32 H 8.042963 6.912018 6.817556 4.792460 3.126637 33 H 6.810449 3.413747 5.071562 4.312578 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239722 35 H 2.847546 2.278040 6.220737 3.355054 4.117342 36 H 2.453638 7.246023 10.610098 6.049414 6.881906 37 H 4.423387 8.706396 11.363870 6.572736 7.289970 38 H 6.768909 10.780684 12.683235 7.976350 8.785510 39 H 7.115220 9.734264 9.769407 5.797201 7.455039 40 H 4.919306 7.364933 7.984182 3.631921 5.624692 41 H 6.569800 4.507247 2.584567 2.261077 3.778128 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360230 2.554600 4.506157 5.763608 5.426959 44 H 4.183810 2.295735 6.144393 3.359279 2.073743 45 H 3.538322 3.824623 6.766956 2.722053 2.044134 46 H 4.193654 4.642431 5.468620 2.623059 5.181059 47 H 3.433570 4.388199 6.569994 3.939740 5.961105 48 H 4.592873 3.472057 4.882119 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432608 0.000000 9 N 9.149261 11.237305 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921151 0.000000 11 C 2.200627 1.319500 5.665800 11.311899 2.087752 12 C 2.439872 3.603095 3.364709 10.017392 3.477220 13 C 3.301297 4.419160 2.967135 9.999873 4.296952 14 C 4.615488 5.900661 2.476433 10.045381 5.733948 15 C 5.743532 6.938407 3.180578 10.374800 6.788718 16 C 4.729651 6.442598 1.300667 8.885578 5.999329 17 C 6.068908 8.068113 2.302819 7.749407 7.381046 18 C 5.264258 7.382535 1.381664 6.857068 6.567436 19 C 8.224915 10.370666 6.488141 1.157405 9.082109 20 C 5.637720 7.871334 2.467401 5.383580 6.859017 21 C 6.541315 8.786195 3.729550 4.825828 7.717229 22 C 7.255404 9.500450 4.874465 3.505107 8.323716 23 C 7.174384 9.384615 5.086545 2.591374 8.151748 24 C 6.358369 8.531336 4.254270 3.505655 7.340046 25 C 5.537563 7.736004 2.876125 4.827037 6.652793 26 C 4.022998 4.375547 4.426774 11.337370 4.657859 27 C 4.395451 4.489936 5.188275 11.514702 4.783510 28 C 5.476126 5.062862 6.534210 12.830034 5.627246 29 C 6.166165 5.513885 7.205031 13.913366 6.297142 30 C 5.907451 5.417144 6.681961 13.776643 6.201917 31 C 4.903029 4.865868 5.356560 12.553366 5.429958 32 H 2.098294 2.150995 6.361564 9.625157 1.081061 33 H 3.229553 2.145934 6.159738 12.257686 3.146797 34 H 3.250232 5.039392 1.919907 8.150979 4.393028 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943810 8.962660 3.345273 7.701460 8.240414 37 H 6.912012 9.107169 4.065519 5.629614 8.110986 38 H 8.083003 10.306146 5.830622 3.487293 9.118391 39 H 6.613846 8.678302 4.894425 3.488332 7.476706 40 H 5.131964 7.228439 2.532327 5.639996 6.226038 41 H 4.191002 4.563756 4.939641 10.716488 4.592858 42 H 7.111516 6.237773 8.277652 14.915632 7.120108 43 H 6.700897 6.082270 7.437735 14.683269 6.966977 44 H 3.266065 3.955199 4.073740 10.944528 4.121088 45 H 2.527299 4.182735 2.756272 9.189051 3.751294 46 H 5.641320 6.969593 3.005532 9.657303 6.671871 47 H 6.641894 7.926185 3.474335 10.554234 7.748351 48 H 6.090516 6.952425 4.187091 11.338872 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799092 2.544426 1.563223 0.000000 15 C 5.897822 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506938 2.481673 17 C 7.239229 4.809193 4.825265 3.916772 4.665012 18 C 6.686486 4.391024 4.274989 3.672852 4.350970 19 C 10.358497 8.947689 8.922361 8.919752 9.277945 20 C 7.391768 5.362233 5.284862 4.937153 5.489374 21 C 8.368563 6.395461 6.521925 6.142966 6.775339 22 C 9.240987 7.469336 7.586047 7.340184 7.892902 23 C 9.242374 7.658013 7.620099 7.538594 7.942919 24 C 8.367761 6.821664 6.596153 6.599912 6.886184 25 C 7.400078 5.630713 5.345059 5.240327 5.575320 26 C 3.313172 2.515603 1.525463 2.537328 2.997994 27 C 3.738916 3.583960 2.536365 3.621035 3.662652 28 C 4.396486 4.719066 3.806066 4.763653 4.651898 29 C 4.696326 5.076560 4.348408 5.118540 5.091851 30 C 4.359018 4.386288 3.844260 4.417084 4.634196 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221944 6.637960 7.639066 33 H 1.080374 2.860614 3.598089 4.874938 5.922504 34 H 4.402007 2.664051 1.930562 2.481865 3.077045 35 H 4.909905 2.738130 2.163833 1.091722 2.153309 36 H 8.162127 5.770335 5.884800 4.952558 5.661528 37 H 8.609072 6.547689 6.810600 6.305279 7.047592 38 H 10.072817 8.327291 8.545058 8.269006 8.869980 39 H 8.617769 7.278191 6.938103 7.076293 7.229277 40 H 6.859932 5.149682 4.633922 4.619290 4.804868 41 H 4.034845 3.830484 2.733434 3.865114 3.816595 42 H 5.526358 6.123514 5.431217 6.168414 6.054658 43 H 4.999483 5.062630 4.689744 5.088637 5.344960 44 H 2.720249 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737726 4.183442 46 H 6.079803 4.222639 2.784075 2.169349 1.091280 47 H 6.848230 4.710745 3.511995 2.171219 1.091845 48 H 5.884017 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288420 6.767349 27 C 4.877297 7.243260 6.561711 10.530332 7.377812 28 C 6.126835 8.530623 7.910375 11.865961 8.755130 29 C 6.576015 8.989336 8.553931 12.910052 9.549223 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861651 6.611898 11.479222 7.764550 32 H 6.785724 7.984642 7.082785 8.880395 7.163830 33 H 5.739851 7.647303 7.230532 11.274132 8.085514 34 H 2.440576 4.189891 3.175289 7.094583 3.780698 35 H 2.120352 4.267125 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022163 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290541 9.775029 6.920302 42 H 7.639171 10.054605 9.629457 13.928011 10.619021 43 H 6.510930 8.775451 8.659522 13.611422 9.864671 44 H 3.387555 5.160651 5.010416 9.858802 6.122901 45 H 2.569596 3.956147 3.547218 8.105836 4.479175 46 H 2.769332 4.791459 4.198194 8.597399 5.102188 47 H 2.685131 4.464743 4.392200 9.447994 5.588156 48 H 3.436934 5.698751 5.407207 10.257780 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070832 9.025834 7.925220 6.718576 27 C 8.702361 9.609278 9.365982 8.151926 7.069586 28 C 10.082464 10.990691 10.724892 9.489883 8.430600 29 C 10.839069 11.846250 11.706688 10.527059 9.387247 30 C 10.316608 11.422694 11.445182 10.360495 9.133001 31 C 8.963092 10.091952 10.173920 9.140490 7.882352 32 H 7.932050 8.370573 8.093644 7.335633 6.839892 33 H 9.088254 10.046398 10.106994 9.216736 8.168240 34 H 5.105104 5.995798 5.839287 4.726782 3.539094 35 H 6.797046 8.065452 8.393845 7.543032 6.170829 36 H 2.929235 4.246297 5.260326 5.271278 4.275228 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056436 8.681530 7.414564 6.433122 42 H 11.915782 12.912224 12.744278 11.544220 10.425862 43 H 11.040892 12.199060 12.305120 11.267108 10.007124 44 H 7.076806 8.229012 8.539949 7.771943 6.543453 45 H 5.409924 6.503094 6.797948 6.086227 4.904907 46 H 6.455301 7.445010 7.325345 6.172317 4.940654 47 H 6.782596 7.941485 8.097285 7.135721 5.821665 48 H 7.837346 8.942428 8.944958 7.838034 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613467 6.430383 7.190241 7.201222 33 H 3.165541 3.688733 4.093390 4.082915 3.606007 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037391 4.989141 5.046241 4.094207 36 H 7.308995 8.318915 9.601051 10.029753 9.215690 37 H 8.331546 9.142553 10.508422 11.151110 10.504492 38 H 10.046127 10.630323 12.013486 12.839013 12.368973 39 H 8.149178 8.191929 9.477354 10.607100 10.581917 40 H 5.904977 6.139343 7.478302 8.484638 8.322833 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987987 4.920364 4.975483 4.040183 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319640 3.649065 4.727846 5.433580 5.217390 47 H 4.007875 4.724282 5.633886 5.957076 5.405069 48 H 2.671968 3.194759 3.927379 4.236565 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466824 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023625 4.981176 0.000000 35 H 2.827907 7.126652 4.780190 3.483850 0.000000 36 H 7.860917 8.795556 8.574466 5.230539 5.211481 37 H 9.129067 8.393182 9.261701 5.632893 6.806450 38 H 11.022806 9.123277 10.880940 7.018005 8.931544 39 H 9.437721 7.382140 9.493397 5.012816 8.081812 40 H 7.130753 6.479294 7.590624 2.756791 5.632942 41 H 3.363415 5.279279 4.251913 3.182750 4.521277 42 H 3.383811 7.968605 4.847263 6.933354 6.052417 43 H 2.132497 7.987007 4.103278 6.554115 4.562708 44 H 2.800020 5.158783 2.677952 3.644742 2.561294 45 H 4.098950 4.602359 3.784041 2.559297 3.028780 46 H 4.242228 7.415055 6.259001 2.653795 3.060115 47 H 4.428844 8.596130 6.840315 3.881970 2.514162 48 H 3.069509 7.887974 5.750334 3.754783 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815228 10.099843 7.351939 5.456916 42 H 11.091021 12.233366 13.910176 11.583254 9.502997 43 H 9.723188 11.144962 13.113467 11.541362 9.239336 44 H 6.056312 7.087375 9.032856 8.286812 6.107778 45 H 4.864615 5.513159 7.318933 6.656090 4.598709 46 H 5.799012 6.885485 8.468979 6.399589 4.061896 47 H 5.351707 6.963007 8.869600 7.555417 5.164437 48 H 6.691913 8.110868 9.929650 8.105688 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974590 4.513881 0.000000 45 H 4.571385 7.186944 6.069500 1.770132 0.000000 46 H 3.490847 6.387299 6.050754 4.763299 4.411551 47 H 4.893549 6.870187 5.983266 4.909133 4.829106 48 H 3.557946 5.131628 4.544970 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517059323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2095 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2013 988. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000093 0.000000734 0.000000265 2 9 0.000000324 0.000001133 0.000000666 3 9 -0.000000346 0.000000403 -0.000000084 4 8 -0.000000118 -0.000000070 -0.000000125 5 7 0.000000655 -0.000000379 0.000000373 6 7 0.000000681 -0.000000431 0.000000316 7 7 0.000001268 -0.000000605 0.000000437 8 7 -0.000000266 0.000000048 -0.000000095 9 7 -0.000000477 -0.000002108 -0.000001136 10 6 0.000000932 -0.000000732 0.000000213 11 6 0.000000767 -0.000000000 0.000000646 12 6 0.000000498 0.000000172 0.000000363 13 6 0.000000023 0.000000383 0.000000181 14 6 -0.000000150 0.000000660 0.000000134 15 6 -0.000000639 0.000000806 -0.000000076 16 6 -0.000000043 0.000000390 0.000000125 17 6 -0.000000000 0.000000250 0.000000020 18 6 -0.000000182 -0.000000077 -0.000000104 19 6 -0.000000383 -0.000001792 -0.000000921 20 6 -0.000000235 -0.000000494 -0.000000410 21 6 -0.000000076 -0.000000697 -0.000000338 22 6 -0.000000184 -0.000001076 -0.000000515 23 6 -0.000000393 -0.000001318 -0.000000755 24 6 -0.000000513 -0.000001160 -0.000000831 25 6 -0.000000433 -0.000000751 -0.000000550 26 6 0.000000036 0.000000547 0.000000228 27 6 -0.000000168 0.000000389 0.000000050 28 6 -0.000000235 0.000000605 0.000000132 29 6 -0.000000015 0.000000954 0.000000348 30 6 0.000000156 0.000001136 0.000000526 31 6 0.000000201 0.000000909 0.000000453 32 1 0.000000965 -0.000001132 0.000000174 33 1 0.000000913 0.000000212 0.000000621 34 1 -0.000000164 -0.000000136 -0.000000153 35 1 -0.000000027 0.000000955 0.000000369 36 1 -0.000000052 0.000000254 0.000000072 37 1 0.000000067 -0.000000489 -0.000000145 38 1 -0.000000045 -0.000001214 -0.000000520 39 1 -0.000000640 -0.000001378 -0.000000947 40 1 -0.000000529 -0.000000644 -0.000000566 41 1 -0.000000290 0.000000096 -0.000000151 42 1 -0.000000061 0.000001105 0.000000404 43 1 0.000000265 0.000001423 0.000000736 44 1 0.000000658 0.000000449 0.000000591 45 1 0.000000509 0.000000058 0.000000319 46 1 -0.000000765 0.000000562 -0.000000265 47 1 -0.000000753 0.000001047 -0.000000072 48 1 -0.000000640 0.000001008 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000034 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.91D-11 DEPred=-2.40D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.33938252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 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 0.000017 0.000004 NO Predicted change in Energy=-7.977409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926432 6.673676 2 9 0 -1.989192 10.819254 2.821687 3 9 0 2.367812 9.375962 -0.054683 4 8 0 1.084456 8.418383 4.470084 5 7 0 1.125828 11.197555 5.089227 6 7 0 2.143341 10.918540 5.935436 7 7 0 2.702028 12.623200 4.566718 8 7 0 -0.492369 7.381516 6.489988 9 7 0 3.769351 4.254691 11.990048 10 6 0 3.060305 11.796707 5.583452 11 6 0 1.480109 12.213160 4.284123 12 6 0 -0.101818 10.427958 5.115949 13 6 0 -0.055077 9.191357 4.179760 14 6 0 -1.351211 8.339296 4.373915 15 6 0 -1.369013 7.117975 3.443995 16 6 0 -1.478382 7.879591 5.803377 17 6 0 -2.193865 7.228652 8.034175 18 6 0 -0.874552 7.012712 7.765493 19 6 0 2.985412 4.722485 11.278574 20 6 0 0.121005 6.429783 8.682257 21 6 0 -0.114475 6.371315 10.060173 22 6 0 0.818217 5.810004 10.914138 23 6 0 2.013892 5.301819 10.397218 24 6 0 2.264412 5.361841 9.023738 25 6 0 1.322467 5.922329 8.177957 26 6 0 0.069882 9.649343 2.730046 27 6 0 1.179052 9.294862 1.966310 28 6 0 1.283541 9.734262 0.658468 29 6 0 0.320777 10.524758 0.057936 30 6 0 -0.791024 10.885642 0.808393 31 6 0 -0.892837 10.445728 2.114719 32 1 0 4.018890 11.848100 6.080611 33 1 0 0.824980 12.618473 3.526669 34 1 0 0.912616 7.973323 5.323016 35 1 0 -2.207696 8.974836 4.140719 36 1 0 -2.744131 7.002855 8.934785 37 1 0 -1.027564 6.782077 10.475293 38 1 0 0.628878 5.770787 11.980387 39 1 0 3.191680 4.967651 8.624569 40 1 0 1.511224 5.963498 7.112508 41 1 0 1.954040 8.677394 2.399044 42 1 0 0.441161 10.847254 -0.969013 43 1 0 -1.579470 11.502610 0.394521 44 1 0 -0.929763 11.081042 4.841460 45 1 0 -0.239960 10.104695 6.146943 46 1 0 -0.486915 6.499188 3.616900 47 1 0 -2.260022 6.514179 3.627458 48 1 0 -1.377299 7.427935 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482043 3.871460 5.596476 2.847603 0.000000 6 N 5.977180 5.175242 6.189626 3.085333 1.352499 7 N 7.665674 5.320424 5.658057 4.506259 2.188582 8 N 2.551362 5.245469 7.415603 2.764322 4.375253 9 N 9.342020 12.661483 13.163103 9.005267 10.139669 10 C 7.254636 5.837824 6.174797 4.068985 2.084573 11 C 6.630344 4.014691 5.259558 3.819877 1.343564 12 C 4.117893 2.996487 5.825909 2.421318 1.449174 13 C 4.045196 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875227 2.438848 3.849290 15 C 3.697775 3.804123 5.594919 2.960309 5.057073 16 C 1.734565 4.218177 7.165836 2.938725 4.277943 17 C 1.718386 6.332800 9.531499 4.986542 5.953593 18 C 2.540037 6.338249 8.789371 4.083301 5.355074 19 C 8.187407 11.551460 12.266989 7.976768 9.148366 20 C 3.984808 7.620148 9.490113 4.756592 6.054021 21 C 4.699680 8.700253 10.839740 6.072645 7.038554 22 C 6.072287 9.922797 11.637541 6.957036 7.940398 23 C 6.758193 10.190949 11.223464 6.760750 7.982676 24 C 6.291555 9.292036 9.926812 5.609858 7.129677 25 C 4.977350 7.977255 8.988698 4.476076 6.116120 26 C 5.273588 2.369995 3.620764 2.360584 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346331 4.037275 4.668804 29 C 7.835929 3.614001 2.350056 4.948441 5.139519 30 C 6.923994 2.343793 3.605867 4.797163 4.700761 31 C 5.610632 1.356952 4.059869 3.683418 3.672595 32 H 8.042936 6.912030 6.817577 4.792458 3.126637 33 H 6.810447 3.413760 5.071517 4.312553 2.133332 34 H 4.118740 4.772469 5.744967 0.977292 3.239720 35 H 2.847546 2.278040 6.220737 3.355054 4.117345 36 H 2.453638 7.246020 10.610096 6.049409 6.881889 37 H 4.423388 8.706389 11.363856 6.572721 7.289941 38 H 6.768910 10.780682 12.683221 7.976338 8.785491 39 H 7.115219 9.734276 9.769411 5.797214 7.455071 40 H 4.919304 7.364945 7.984190 3.631941 5.624726 41 H 6.569798 4.507247 2.584567 2.261077 3.778125 42 H 8.867532 4.502978 2.590885 5.991413 6.106862 43 H 7.360228 2.554600 4.506157 5.763608 5.426966 44 H 4.183801 2.295736 6.144389 3.359278 2.073745 45 H 3.538303 3.824622 6.766956 2.722054 2.044133 46 H 4.193664 4.642432 5.468622 2.623060 5.181056 47 H 3.433586 4.388199 6.569994 3.939740 5.961104 48 H 4.592882 3.472057 4.882119 3.366868 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432604 0.000000 9 N 9.149268 11.237302 7.628234 0.000000 10 C 1.317533 1.358382 5.739095 9.921150 0.000000 11 C 2.200627 1.319500 5.665800 11.311903 2.087752 12 C 2.439871 3.603095 3.364717 10.017405 3.477219 13 C 3.301303 4.419153 2.967137 9.999876 4.296953 14 C 4.615490 5.900657 2.476432 10.045378 5.733947 15 C 5.743536 6.938400 3.180571 10.374787 6.788716 16 C 4.729644 6.442592 1.300667 8.885578 5.999320 17 C 6.068883 8.068097 2.302819 7.749407 7.381022 18 C 5.264245 7.382524 1.381664 6.857067 6.567420 19 C 8.224920 10.370662 6.488141 1.157405 9.082106 20 C 5.637712 7.871325 2.467401 5.383580 6.859005 21 C 6.541287 8.786171 3.729548 4.825828 7.717197 22 C 7.255382 9.500428 4.874463 3.505107 8.323689 23 C 7.174385 9.384609 5.086545 2.591374 8.151742 24 C 6.358393 8.531347 4.254270 3.505655 7.340062 25 C 5.537586 7.736014 2.876125 4.827037 6.652808 26 C 4.023012 4.375544 4.426774 11.337371 4.657867 27 C 4.395469 4.489924 5.188274 11.514698 4.783519 28 C 5.476145 5.062854 6.534209 12.830029 5.627258 29 C 6.166183 5.513885 7.205030 13.913363 6.297157 30 C 5.907467 5.417152 6.681961 13.776644 6.201932 31 C 4.903041 4.865875 5.356561 12.553369 5.429971 32 H 2.098294 2.150995 6.361557 9.625153 1.081061 33 H 3.229553 2.145934 6.159738 12.257689 3.146797 34 H 3.250237 5.039379 1.919906 8.150979 4.393024 35 H 5.092202 6.131675 3.316637 10.936947 6.147867 36 H 6.943779 8.962642 3.345273 7.701460 8.240385 37 H 6.911965 9.107132 4.065516 5.629614 8.110937 38 H 8.082969 10.306116 5.830620 3.487293 9.118352 39 H 6.613889 8.678327 4.894426 3.488332 7.476741 40 H 5.132009 7.228465 2.532329 5.639996 6.226074 41 H 4.191019 4.563735 4.939639 10.716482 4.592862 42 H 7.111535 6.237774 8.277651 14.915629 7.120125 43 H 6.700911 6.082284 7.437736 14.683271 6.966994 44 H 3.266062 3.955205 4.073751 10.944544 4.121089 45 H 2.527292 4.182735 2.756282 9.189069 3.751290 46 H 5.641324 6.969580 3.005523 9.657286 6.671867 47 H 6.641895 7.926178 3.474327 10.554219 7.748348 48 H 6.090523 6.952418 4.187085 11.338858 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391015 1.551714 0.000000 14 C 4.799089 2.544427 1.563223 0.000000 15 C 5.897815 3.918827 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239220 4.809186 4.825261 3.916772 4.665017 18 C 6.686481 4.391025 4.274987 3.672851 4.350968 19 C 10.358499 8.947701 8.922363 8.919750 9.277932 20 C 7.391765 5.362238 5.284863 4.937152 5.489367 21 C 8.368548 6.395456 6.521919 6.142963 6.775336 22 C 9.240975 7.469335 7.586043 7.340181 7.892896 23 C 9.242375 7.658024 7.620101 7.538592 7.942908 24 C 8.367775 6.821686 6.596161 6.599910 6.886168 25 C 7.400092 5.630735 5.345068 5.240326 5.575306 26 C 3.313163 2.515603 1.525463 2.537328 2.997994 27 C 3.738898 3.583959 2.536365 3.621035 3.662652 28 C 4.396470 4.719065 3.806066 4.763653 4.651899 29 C 4.696319 5.076560 4.348408 5.118541 5.091852 30 C 4.359019 4.386288 3.844260 4.417084 4.634197 31 C 3.668924 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637959 7.639065 33 H 1.080374 2.860616 3.598076 4.874934 5.922492 34 H 4.401996 2.664055 1.930563 2.481863 3.077040 35 H 4.909910 2.738131 2.163833 1.091722 2.153309 36 H 8.162116 5.770326 5.884796 4.952559 5.661535 37 H 8.609046 6.547673 6.810588 6.305275 7.047593 38 H 10.072798 8.327284 8.545050 8.269003 8.869976 39 H 8.617793 7.278221 6.938116 7.076292 7.229258 40 H 6.859957 5.149714 4.633939 4.619290 4.804848 41 H 4.034820 3.830483 2.733433 3.865114 3.816595 42 H 5.526351 6.123513 5.431216 6.168414 6.054659 43 H 4.999491 5.062630 4.689744 5.088638 5.344961 44 H 2.720257 1.089659 2.184910 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737725 4.183441 46 H 6.079791 4.222640 2.784075 2.169349 1.091280 47 H 6.848225 4.710746 3.511995 2.171218 1.091845 48 H 5.884010 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288420 6.767348 27 C 4.877297 7.243257 6.561708 10.530329 7.377809 28 C 6.126835 8.530621 7.910373 11.865957 8.755127 29 C 6.576015 8.989335 8.553930 12.910049 9.549222 30 C 5.870151 8.219092 7.962902 12.722841 9.093086 31 C 4.531459 6.861649 6.611897 11.479224 7.764551 32 H 6.785714 7.984612 7.082766 8.880388 7.163813 33 H 5.739850 7.647301 7.230532 11.274136 8.085515 34 H 2.440575 4.189886 3.175285 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590148 2.148079 41 H 4.899744 7.145535 6.290538 9.775024 6.920298 42 H 7.639171 10.054604 9.629456 13.928008 10.619019 43 H 6.510930 8.775450 8.659522 13.611424 9.864672 44 H 3.387559 5.160649 5.010422 9.858818 6.122911 45 H 2.569594 3.956137 3.547220 8.105853 4.479184 46 H 2.769332 4.791463 4.198190 8.597382 5.102178 47 H 2.685132 4.464752 4.392198 9.447980 5.588149 48 H 3.436934 5.698755 5.407204 10.257767 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025834 7.925225 6.718582 27 C 8.702353 9.609269 9.365979 8.151928 7.069590 28 C 10.082456 10.990682 10.724888 9.489885 8.430603 29 C 10.839062 11.846243 11.706685 10.527061 9.387251 30 C 10.316603 11.422690 11.445183 10.360500 9.133006 31 C 8.963087 10.091949 10.173922 9.140496 7.882359 32 H 7.932010 8.370537 8.093633 7.335648 6.839906 33 H 9.088247 10.046392 10.106997 9.216747 8.168251 34 H 5.105095 5.995791 5.839287 4.726788 3.539102 35 H 6.797046 8.065452 8.393846 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263755 9.056426 8.681525 7.414566 6.433125 42 H 11.915776 12.912217 12.744275 11.544223 10.425865 43 H 11.040889 12.199058 12.305121 11.267114 10.007130 44 H 7.076806 8.229016 8.539963 7.771966 6.543476 45 H 5.409920 6.503096 6.797963 6.086254 4.904934 46 H 6.455295 7.445000 7.325329 6.172297 4.940635 47 H 6.782596 7.941481 8.097272 7.135701 5.821646 48 H 7.837342 8.942421 8.944947 7.838019 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626320 5.613481 6.430403 7.190263 7.201242 33 H 3.165519 3.688695 4.093351 4.082887 3.605995 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037391 4.989141 5.046241 4.094207 36 H 7.308992 8.318912 9.601049 10.029751 9.215688 37 H 8.331534 9.142540 10.508409 11.151099 10.504483 38 H 10.046118 10.630312 12.013475 12.839003 12.368966 39 H 8.149189 8.191937 9.477360 10.607107 10.581926 40 H 5.904989 6.139354 7.478311 8.484647 8.322843 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920360 4.975480 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649066 4.727847 5.433581 5.217391 47 H 4.007875 4.724282 5.633887 5.957076 5.405069 48 H 2.671967 3.194759 3.927379 4.236566 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466839 0.000000 33 H 3.108909 4.161388 0.000000 34 H 4.434594 5.023622 4.981160 0.000000 35 H 2.827906 7.126654 4.780196 3.483849 0.000000 36 H 7.860914 8.795519 8.574465 5.230534 5.211482 37 H 9.129058 8.393123 9.261685 5.632879 6.806448 38 H 11.022799 9.123227 10.880929 7.017995 8.931544 39 H 9.437731 7.382179 9.493415 5.012828 8.081813 40 H 7.130764 6.479332 7.590643 2.756811 5.632943 41 H 3.363415 5.279291 4.251872 3.182749 4.521277 42 H 3.383811 7.968628 4.847235 6.933353 6.052417 43 H 2.132497 7.987028 4.103277 6.554115 4.562708 44 H 2.800018 5.158782 2.677964 3.644746 2.561300 45 H 4.098949 4.602354 3.784047 2.559303 3.028779 46 H 4.242229 7.415053 6.258982 2.653789 3.060115 47 H 4.428844 8.596128 6.840307 3.881966 2.514161 48 H 3.069509 7.887977 5.750319 3.754778 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950951 2.470218 0.000000 41 H 8.221484 8.815213 10.099829 7.351946 5.456927 42 H 11.091019 12.233355 13.910166 11.583260 9.503005 43 H 9.723186 11.144954 13.113462 11.541372 9.239345 44 H 6.056307 7.087365 9.032854 8.286843 6.107809 45 H 4.864602 5.513141 7.318928 6.656125 4.598747 46 H 5.799018 6.885484 8.468971 6.399564 4.061871 47 H 5.351718 6.963014 8.869600 7.555391 5.164409 48 H 6.691919 8.110868 9.929645 8.105669 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490848 6.387301 6.050755 4.763302 4.411551 47 H 4.893549 6.870188 5.983267 4.909138 4.829106 48 H 3.557945 5.131629 4.544971 4.417828 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520280493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3024 2998. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000197 0.000000681 0.000000324 2 9 0.000000449 0.000001101 0.000000645 3 9 -0.000000255 0.000000359 -0.000000145 4 8 -0.000000011 -0.000000134 -0.000000136 5 7 0.000000715 0.000000300 0.000000382 6 7 0.000000923 -0.000000912 0.000000224 7 7 0.000000692 -0.000000279 0.000000642 8 7 -0.000000331 0.000000232 -0.000000229 9 7 -0.000000570 -0.000002023 -0.000001231 10 6 0.000001003 -0.000000852 0.000000167 11 6 0.000000899 -0.000000388 0.000000329 12 6 0.000000502 0.000000182 0.000000363 13 6 -0.000000140 0.000000207 0.000000227 14 6 -0.000000108 0.000000846 0.000000125 15 6 -0.000000722 0.000000833 -0.000000041 16 6 0.000000256 0.000000272 0.000000149 17 6 -0.000000114 0.000000245 0.000000012 18 6 -0.000000181 -0.000000106 -0.000000031 19 6 -0.000000182 -0.000001955 -0.000000704 20 6 -0.000000241 -0.000000500 -0.000000351 21 6 -0.000000143 -0.000000700 -0.000000342 22 6 -0.000000383 -0.000001021 -0.000000498 23 6 -0.000000345 -0.000001316 -0.000000845 24 6 -0.000000458 -0.000001122 -0.000000921 25 6 -0.000000415 -0.000000711 -0.000000584 26 6 0.000000025 0.000000612 0.000000217 27 6 -0.000000033 0.000000328 -0.000000027 28 6 -0.000000390 0.000000654 0.000000215 29 6 0.000000020 0.000000943 0.000000309 30 6 0.000000194 0.000001120 0.000000559 31 6 0.000000003 0.000001027 0.000000451 32 1 0.000001035 -0.000001151 0.000000210 33 1 0.000000989 0.000000216 0.000000778 34 1 -0.000000196 -0.000000135 -0.000000135 35 1 -0.000000007 0.000000975 0.000000375 36 1 -0.000000055 0.000000248 0.000000061 37 1 0.000000088 -0.000000567 -0.000000145 38 1 -0.000000069 -0.000001267 -0.000000470 39 1 -0.000000599 -0.000001334 -0.000000941 40 1 -0.000000488 -0.000000615 -0.000000558 41 1 -0.000000316 0.000000089 -0.000000158 42 1 -0.000000065 0.000001102 0.000000413 43 1 0.000000272 0.000001431 0.000000756 44 1 0.000000612 0.000000456 0.000000535 45 1 0.000000436 0.000000039 0.000000389 46 1 -0.000000717 0.000000543 -0.000000249 47 1 -0.000000741 0.000001050 -0.000000074 48 1 -0.000000643 0.000000997 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000086 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= -1.96D-11 DEPred=-7.98D-12 R= 2.45D+00 Trust test= 2.45D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.79424988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00001 0.00001 2.11324 A5 2.25992 -0.00000 0.00000 -0.00001 -0.00001 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00001 -0.00001 1.89730 A17 1.85718 0.00000 0.00000 0.00001 0.00001 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 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0.00000 -3.14057 D30 0.92708 0.00000 0.00000 0.00003 0.00003 0.92711 D31 3.04217 0.00000 0.00000 0.00003 0.00003 3.04219 D32 -1.12243 0.00000 0.00000 0.00003 0.00003 -1.12241 D33 3.05284 0.00000 0.00000 0.00002 0.00002 3.05286 D34 -1.11527 0.00000 0.00000 0.00002 0.00002 -1.11525 D35 1.00332 0.00000 0.00000 0.00002 0.00002 1.00334 D36 -1.14006 0.00000 0.00000 0.00002 0.00002 -1.14004 D37 0.97503 0.00000 0.00000 0.00002 0.00002 0.97504 D38 3.09361 0.00000 0.00000 0.00001 0.00001 3.09363 D39 -1.05514 0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07474 0.00000 0.00000 0.00000 0.00000 1.07474 D41 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 -1.07949 0.00000 0.00000 -0.00000 -0.00000 -1.07950 D48 -0.01002 0.00000 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0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12681 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-8.338244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978097 7.926382 6.673657 2 9 0 -1.989163 10.819286 2.821716 3 9 0 2.367789 9.375937 -0.054705 4 8 0 1.084455 8.418341 4.470065 5 7 0 1.125860 11.197536 5.089214 6 7 0 2.143426 10.918481 5.935348 7 7 0 2.702013 12.623232 4.566701 8 7 0 -0.492368 7.381524 6.489995 9 7 0 3.769348 4.254747 11.990089 10 6 0 3.060359 11.796680 5.583362 11 6 0 1.480084 12.213193 4.284149 12 6 0 -0.101781 10.427934 5.115960 13 6 0 -0.055066 9.191341 4.179759 14 6 0 -1.351213 8.339303 4.373918 15 6 0 -1.369049 7.117990 3.443988 16 6 0 -1.478382 7.879584 5.803377 17 6 0 -2.193882 7.228603 8.034158 18 6 0 -0.874560 7.012696 7.765492 19 6 0 2.985408 4.722527 11.278609 20 6 0 0.120997 6.429781 8.682264 21 6 0 -0.114521 6.371252 10.060171 22 6 0 0.818171 5.809956 10.914145 23 6 0 2.013887 5.301847 10.397244 24 6 0 2.264445 5.361929 9.023772 25 6 0 1.322499 5.922402 8.177983 26 6 0 0.069889 9.649338 2.730048 27 6 0 1.179046 9.294843 1.966300 28 6 0 1.283530 9.734251 0.658459 29 6 0 0.320775 10.524767 0.057941 30 6 0 -0.791012 10.885666 0.808411 31 6 0 -0.892821 10.445745 2.114735 32 1 0 4.018971 11.848054 6.080471 33 1 0 0.824907 12.618545 3.526758 34 1 0 0.912621 7.973296 5.323006 35 1 0 -2.207688 8.974861 4.140737 36 1 0 -2.744156 7.002787 8.934758 37 1 0 -1.027643 6.781954 10.475279 38 1 0 0.628801 5.770691 11.980386 39 1 0 3.191745 4.967798 8.624618 40 1 0 1.511287 5.963614 7.112541 41 1 0 1.954027 8.677358 2.399021 42 1 0 0.441155 10.847269 -0.969007 43 1 0 -1.579451 11.502651 0.394552 44 1 0 -0.929731 11.081020 4.841490 45 1 0 -0.239906 10.104664 6.146953 46 1 0 -0.486959 6.499186 3.616877 47 1 0 -2.260066 6.514207 3.627456 48 1 0 -1.377342 7.427958 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917757 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647813 4.234232 4.799737 0.000000 5 N 5.482096 3.871432 5.596473 2.847628 0.000000 6 N 5.977269 5.175213 6.189549 3.085315 1.352499 7 N 7.665724 5.320369 5.658094 4.506323 2.188582 8 N 2.551362 5.245462 7.415611 2.764323 4.375248 9 N 9.342022 12.661465 13.163131 9.005272 10.139647 10 C 7.254716 5.837779 6.174743 4.069005 2.084573 11 C 6.630375 4.014643 5.259629 3.819946 1.343563 12 C 4.117933 2.996484 5.825912 2.421322 1.449174 13 C 4.045214 2.869706 4.882109 1.407237 2.499303 14 C 2.847113 2.994433 5.875227 2.438846 3.849290 15 C 3.697742 3.804123 5.594920 2.960309 5.057078 16 C 1.734567 4.218181 7.165837 2.938727 4.277957 17 C 1.718386 6.332809 9.531505 4.986555 5.953639 18 C 2.540038 6.338248 8.789381 4.083310 5.355094 19 C 8.187408 11.551444 12.267015 7.976774 9.148348 20 C 3.984809 7.620141 9.490127 4.756600 6.054027 21 C 4.699678 8.700259 10.839774 6.072676 7.038606 22 C 6.072285 9.922798 11.637577 6.957064 7.940435 23 C 6.758194 10.190935 11.223488 6.760756 7.982664 24 C 6.291558 9.292009 9.926816 5.609838 7.129617 25 C 4.977355 7.977229 8.988698 4.476051 6.116061 26 C 5.273600 2.369995 3.620765 2.360584 3.012915 27 C 6.427576 3.618454 2.346091 2.654438 3.657275 28 C 7.590287 4.070319 1.346332 4.037275 4.668795 29 C 7.835934 3.614001 2.350057 4.948441 5.139502 30 C 6.924002 2.343793 3.605867 4.797163 4.700737 31 C 5.610645 1.356952 4.059869 3.683418 3.672572 32 H 8.043031 6.911984 6.817488 4.792465 3.126637 33 H 6.810449 3.413708 5.071673 4.312645 2.133332 34 H 4.118755 4.772469 5.744970 0.977292 3.239730 35 H 2.847546 2.278042 6.220739 3.355053 4.117334 36 H 2.453637 7.246031 10.610102 6.049425 6.881944 37 H 4.423383 8.706412 11.363902 6.572771 7.290037 38 H 6.768906 10.780690 12.683268 7.976378 8.785555 39 H 7.115224 9.734238 9.769403 5.797174 7.454971 40 H 4.919313 7.364908 7.984169 3.631880 5.624619 41 H 6.569804 4.507247 2.584566 2.261076 3.778134 42 H 8.867535 4.502978 2.590885 5.991413 6.106844 43 H 7.360236 2.554599 4.506157 5.763608 5.426938 44 H 4.183824 2.295732 6.144402 3.359280 2.073740 45 H 3.538364 3.824629 6.766955 2.722052 2.044138 46 H 4.193633 4.642430 5.468619 2.623057 5.181067 47 H 3.433532 4.388201 6.569996 3.939738 5.961107 48 H 4.592851 3.472057 4.882123 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445796 6.432623 0.000000 9 N 9.149255 11.237324 7.628237 0.000000 10 C 1.317533 1.358382 5.739116 9.921167 0.000000 11 C 2.200627 1.319500 5.665805 11.311901 2.087752 12 C 2.439875 3.603094 3.364691 10.017362 3.477221 13 C 3.301283 4.419173 2.967130 9.999868 4.296949 14 C 4.615487 5.900666 2.476436 10.045387 5.733950 15 C 5.743525 6.938424 3.180595 10.374832 6.788720 16 C 4.729672 6.442614 1.300666 8.885580 5.999351 17 C 6.068974 8.068152 2.302819 7.749408 7.381109 18 C 5.264297 7.382565 1.381665 6.857069 6.567479 19 C 8.224914 10.370688 6.488144 1.157405 9.082130 20 C 5.637747 7.871362 2.467402 5.383581 6.859055 21 C 6.541389 8.786258 3.729554 4.825828 7.717314 22 C 7.255463 9.500507 4.874468 3.505107 8.323792 23 C 7.174390 9.384638 5.086547 2.591374 8.151773 24 C 6.358323 8.531323 4.254270 3.505655 7.340021 25 C 5.537521 7.735991 2.876123 4.827038 6.652770 26 C 4.022962 4.375548 4.426773 11.337371 4.657831 27 C 4.395404 4.489955 5.188279 11.514712 4.783479 28 C 5.476073 5.062871 6.534214 12.830046 5.627202 29 C 6.166115 5.513870 7.205033 13.913373 6.297091 30 C 5.907409 5.417112 6.681961 13.776643 6.201868 31 C 4.902995 4.865843 5.356558 12.553362 5.429921 32 H 2.098294 2.150995 6.361586 9.625186 1.081061 33 H 3.229553 2.145934 6.159738 12.257684 3.146797 34 H 3.250224 5.039427 1.919910 8.150981 4.393043 35 H 5.092198 6.131658 3.316634 10.936945 6.147858 36 H 6.943888 8.962706 3.345274 7.701462 8.240489 37 H 6.912128 9.107259 4.065525 5.629613 8.111109 38 H 8.083088 10.306224 5.830626 3.487294 9.118494 39 H 6.613756 8.678260 4.894423 3.488332 7.476638 40 H 5.131869 7.228391 2.532324 5.639995 6.225967 41 H 4.190956 4.563797 4.939646 10.716504 4.592839 42 H 7.111463 6.237755 8.277655 14.915642 7.120053 43 H 6.700857 6.082226 7.437733 14.683265 6.966925 44 H 3.266074 3.955186 4.073712 10.944489 4.121088 45 H 2.527320 4.182735 2.756248 9.189009 3.751307 46 H 5.641312 6.969624 3.005555 9.657347 6.671879 47 H 6.641892 7.926197 3.474352 10.554270 7.748355 48 H 6.090501 6.952438 4.187107 11.338906 6.994790 11 12 13 14 15 11 C 0.000000 12 C 2.526134 0.000000 13 C 3.391043 1.551714 0.000000 14 C 4.799096 2.544423 1.563222 0.000000 15 C 5.897840 3.918825 2.562556 1.535152 0.000000 16 C 5.462668 2.976854 2.526395 1.506939 2.481672 17 C 7.239249 4.809209 4.825274 3.916772 4.665003 18 C 6.686499 4.391021 4.274991 3.672854 4.350978 19 C 10.358501 8.947662 8.922357 8.919759 9.277975 20 C 7.391778 5.362218 5.284861 4.937157 5.489390 21 C 8.368599 6.395471 6.521938 6.142971 6.775348 22 C 9.241018 7.469337 7.586057 7.340190 7.892917 23 C 9.242379 7.657988 7.620095 7.538600 7.942947 24 C 8.367739 6.821615 6.596135 6.599915 6.886220 25 C 7.400056 5.630665 5.345040 5.240330 5.575355 26 C 3.313190 2.515603 1.525463 2.537329 2.997996 27 C 3.738959 3.583961 2.536365 3.621035 3.662655 28 C 4.396522 4.719067 3.806066 4.763652 4.651899 29 C 4.696340 5.076562 4.348409 5.118541 5.091851 30 C 4.359009 4.386289 3.844260 4.417084 4.634196 31 C 3.668911 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464037 5.221936 6.637962 7.639065 33 H 1.080374 2.860610 3.598123 4.874946 5.922533 34 H 4.402040 2.664044 1.930561 2.481869 3.077057 35 H 4.909890 2.738124 2.163832 1.091723 2.153310 36 H 8.162150 5.770355 5.884810 4.952557 5.661515 37 H 8.609131 6.547725 6.810626 6.305287 7.047591 38 H 10.072863 8.327306 8.545075 8.269013 8.869990 39 H 8.617726 7.278124 6.938074 7.076295 7.229322 40 H 6.859884 5.149610 4.633885 4.619292 4.804915 41 H 4.034905 3.830486 2.733434 3.865115 3.816598 42 H 5.526370 6.123515 5.431217 6.168414 6.054658 43 H 4.999459 5.062630 4.689744 5.088637 5.344958 44 H 2.720230 1.089659 2.184906 2.813056 4.225118 45 H 3.297620 1.089279 2.176735 2.737728 4.183444 46 H 6.079834 4.222638 2.784073 2.169349 1.091280 47 H 6.848241 4.710742 3.511995 2.171219 1.091845 48 H 5.884036 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737609 6.605446 5.699668 0.000000 20 C 3.598323 2.533145 1.473565 4.226177 0.000000 21 C 4.717571 3.027131 2.500932 3.716509 1.399115 22 C 5.973062 4.402198 3.771729 2.451989 2.418993 23 C 6.320149 5.196334 4.265706 1.433969 2.792208 24 C 5.542408 4.933608 3.763198 2.452123 2.418947 25 C 4.161040 3.753903 2.487159 3.717370 1.398334 26 C 3.869694 6.254455 5.761907 10.288422 6.767351 27 C 4.877299 7.243266 6.561717 10.530343 7.377819 28 C 6.126836 8.530627 7.910381 11.865974 8.755138 29 C 6.576017 8.989340 8.553936 12.910059 9.549228 30 C 5.870152 8.219098 7.962905 12.722840 9.093086 31 C 4.531462 6.861657 6.611900 11.479219 7.764550 32 H 6.785752 7.984721 7.082841 8.880429 7.163882 33 H 5.739851 7.647301 7.230533 11.274132 8.085513 34 H 2.440581 4.189902 3.175297 7.094586 3.780704 35 H 2.120352 4.267122 4.331994 9.797949 5.703128 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820231 2.742022 2.723898 4.581610 2.158311 38 H 6.858797 5.066139 4.644136 2.672964 3.401452 39 H 6.184495 5.870678 4.631905 2.673275 3.401501 40 H 3.784570 4.022170 2.686854 4.590147 2.148079 41 H 4.899746 7.145545 6.290550 9.775045 6.920313 42 H 7.639173 10.054608 9.629462 13.928021 10.619026 43 H 6.510931 8.775454 8.659523 13.611419 9.864670 44 H 3.387542 5.160652 5.010399 9.858765 6.122875 45 H 2.569601 3.956171 3.547213 8.105796 4.479153 46 H 2.769332 4.791452 4.198207 8.597441 5.102212 47 H 2.685128 4.464724 4.392204 9.448029 5.588172 48 H 3.436934 5.698741 5.407214 10.257813 6.537322 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397431 0.000000 25 C 2.410212 2.784524 2.405873 1.384468 0.000000 26 C 8.031847 9.070845 9.025836 7.925208 6.718563 27 C 8.702382 9.609298 9.365991 8.151921 7.069579 28 C 10.082484 10.990711 10.724903 9.489882 8.430596 29 C 10.839085 11.846265 11.706695 10.527055 9.387241 30 C 10.316619 11.422703 11.445183 10.360485 9.132990 31 C 8.963102 10.091960 10.173917 9.140477 7.882339 32 H 7.932158 8.370672 8.093684 7.335611 6.839874 33 H 9.088271 10.046413 10.106994 9.216719 8.168221 34 H 5.105125 5.995815 5.839291 4.726768 3.539077 35 H 6.797045 8.065451 8.393843 7.543029 6.170826 36 H 2.929227 4.246292 5.260327 5.271283 4.275234 37 H 1.083874 2.131762 3.383446 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263790 9.056461 8.681545 7.414564 6.433118 42 H 11.915799 12.912241 12.744287 11.544218 10.425858 43 H 11.040900 12.199066 12.305117 11.267096 10.007113 44 H 7.076801 8.228999 8.539914 7.771889 6.543400 45 H 5.409931 6.503088 6.797912 6.086164 4.904845 46 H 6.455317 7.445034 7.325383 6.172366 4.940700 47 H 6.782596 7.941495 8.097315 7.135767 5.821710 48 H 7.837356 8.942444 8.944987 7.838071 6.554923 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626272 5.613418 6.430319 7.190174 7.201163 33 H 3.165594 3.688826 4.093485 4.082982 3.606033 34 H 3.200429 3.617312 4.999653 5.880577 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.309003 8.318921 9.601056 10.029757 9.215695 37 H 8.331572 9.142583 10.508450 11.151135 10.504513 38 H 10.046146 10.630350 12.013513 12.839035 12.368988 39 H 8.149157 8.191915 9.477343 10.607088 10.581900 40 H 5.904950 6.139321 7.478285 8.484622 8.322814 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987993 4.920371 4.975492 4.040189 45 H 3.461002 4.488552 5.708032 6.129185 5.423441 46 H 3.319639 3.649065 4.727844 5.433577 5.217387 47 H 4.007877 4.724285 5.633888 5.957078 5.405070 48 H 2.671972 3.194765 3.927383 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466779 0.000000 33 H 3.108932 4.161388 0.000000 34 H 4.434595 5.023635 4.981218 0.000000 35 H 2.827908 7.126647 4.780172 3.483852 0.000000 36 H 7.860924 8.795650 8.574463 5.230551 5.211479 37 H 9.129088 8.393332 9.261733 5.632925 6.806451 38 H 11.022819 9.123409 10.880965 7.018030 8.931544 39 H 9.437699 7.382067 9.493367 5.012790 8.081808 40 H 7.130729 6.479219 7.590590 2.756748 5.632939 41 H 3.363415 5.279240 4.252018 3.182752 4.521278 42 H 3.383811 7.968530 4.847327 6.933356 6.052418 43 H 2.132497 7.986946 4.103276 6.554116 4.562709 44 H 2.800023 5.158786 2.677920 3.644732 2.561276 45 H 4.098953 4.602376 3.784026 2.559284 3.028783 46 H 4.242226 7.415058 6.259047 2.653809 3.060115 47 H 4.428846 8.596133 6.840332 3.881981 2.514163 48 H 3.069510 7.887961 5.750371 3.754795 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.708583 2.455973 0.000000 39 H 6.282698 4.951701 4.298197 0.000000 40 H 4.744381 4.292301 4.950951 2.470216 0.000000 41 H 8.221494 8.815263 10.099876 7.351927 5.456894 42 H 11.091024 12.233390 13.910199 11.583245 9.502983 43 H 9.723191 11.144979 13.113478 11.541343 9.239317 44 H 6.056317 7.087394 9.032855 8.286743 6.107707 45 H 4.864644 5.513197 7.318942 6.656008 4.598622 46 H 5.799001 6.885491 8.468997 6.399647 4.061957 47 H 5.351682 6.962990 8.869600 7.555478 5.164501 48 H 6.691899 8.110870 9.929663 8.105734 5.719948 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478762 5.974600 4.513886 0.000000 45 H 4.571382 7.186946 6.069503 1.770132 0.000000 46 H 3.490848 6.387296 6.050750 4.763290 4.411552 47 H 4.893553 6.870189 5.983267 4.909119 4.829108 48 H 3.557952 5.131630 4.544969 4.417818 4.745007 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4508683309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000012 -0.000025 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2046 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 79. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000260 0.000000741 0.000000159 2 9 0.000000263 0.000001100 0.000000666 3 9 -0.000000612 0.000000497 0.000000092 4 8 -0.000000355 0.000000211 -0.000000032 5 7 0.000000781 -0.000000557 0.000000209 6 7 0.000000447 -0.000000361 0.000000168 7 7 0.000001272 -0.000000975 -0.000000023 8 7 0.000000085 -0.000000262 0.000000099 9 7 -0.000000411 -0.000002204 -0.000001025 10 6 0.000000833 -0.000000541 0.000000647 11 6 0.000001038 0.000000455 0.000000911 12 6 0.000000440 0.000000204 0.000000427 13 6 0.000000353 0.000000391 0.000000070 14 6 -0.000000322 0.000000345 0.000000171 15 6 -0.000000376 0.000000848 -0.000000077 16 6 -0.000000861 0.000000759 -0.000000010 17 6 -0.000000132 0.000000216 0.000000158 18 6 -0.000000103 0.000000057 -0.000000477 19 6 -0.000000587 -0.000001552 -0.000001215 20 6 -0.000000195 -0.000000578 -0.000000179 21 6 -0.000000059 -0.000000641 -0.000000372 22 6 0.000000094 -0.000001206 -0.000000559 23 6 -0.000000428 -0.000001350 -0.000000706 24 6 -0.000000472 -0.000001229 -0.000000577 25 6 -0.000000490 -0.000000806 -0.000000550 26 6 -0.000000004 0.000000464 0.000000257 27 6 -0.000000336 0.000000439 0.000000106 28 6 0.000000206 0.000000454 -0.000000144 29 6 -0.000000141 0.000000971 0.000000490 30 6 0.000000106 0.000001149 0.000000494 31 6 0.000000254 0.000000874 0.000000525 32 1 0.000000976 -0.000001134 0.000000151 33 1 0.000000879 0.000000146 0.000000618 34 1 -0.000000126 -0.000000148 -0.000000180 35 1 -0.000000036 0.000000863 0.000000317 36 1 -0.000000013 0.000000214 0.000000075 37 1 0.000000033 -0.000000437 -0.000000202 38 1 -0.000000020 -0.000001219 -0.000000567 39 1 -0.000000700 -0.000001360 -0.000000913 40 1 -0.000000598 -0.000000586 -0.000000629 41 1 -0.000000253 0.000000072 -0.000000120 42 1 -0.000000037 0.000001110 0.000000374 43 1 0.000000297 0.000001422 0.000000706 44 1 0.000000673 0.000000487 0.000000696 45 1 0.000000675 -0.000000018 0.000000300 46 1 -0.000000853 0.000000564 -0.000000305 47 1 -0.000000810 0.000001037 -0.000000063 48 1 -0.000000635 0.000001074 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000101 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= 6.23D-11 DEPred=-8.34D-11 R=-7.47D-01 Trust test=-7.47D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.16550869D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49419 0.50581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24538 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 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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 0.000029 0.000004 NO Predicted change in Energy=-6.724088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926406 6.673666 2 9 0 -1.989177 10.819270 2.821702 3 9 0 2.367800 9.375950 -0.054694 4 8 0 1.084456 8.418362 4.470075 5 7 0 1.125844 11.197546 5.089220 6 7 0 2.143385 10.918512 5.935391 7 7 0 2.702021 12.623217 4.566706 8 7 0 -0.492368 7.381520 6.489992 9 7 0 3.769349 4.254719 11.990070 10 6 0 3.060333 11.796694 5.583404 11 6 0 1.480095 12.213177 4.284135 12 6 0 -0.101799 10.427946 5.115955 13 6 0 -0.055071 9.191349 4.179760 14 6 0 -1.351211 8.339299 4.373917 15 6 0 -1.369031 7.117983 3.443991 16 6 0 -1.478382 7.879587 5.803377 17 6 0 -2.193874 7.228626 8.034166 18 6 0 -0.874556 7.012704 7.765493 19 6 0 2.985409 4.722506 11.278593 20 6 0 0.121001 6.429782 8.682260 21 6 0 -0.114498 6.371284 10.060172 22 6 0 0.818193 5.809980 10.914142 23 6 0 2.013889 5.301833 10.397232 24 6 0 2.264428 5.361885 9.023756 25 6 0 1.322483 5.922365 8.177971 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179049 9.294852 1.966305 28 6 0 1.283535 9.734257 0.658464 29 6 0 0.320776 10.524763 0.057939 30 6 0 -0.791018 10.885654 0.808403 31 6 0 -0.892829 10.445737 2.114727 32 1 0 4.018932 11.848078 6.080537 33 1 0 0.824942 12.618509 3.526713 34 1 0 0.912620 7.973310 5.323011 35 1 0 -2.207692 8.974848 4.140728 36 1 0 -2.744144 7.002819 8.934771 37 1 0 -1.027604 6.782015 10.475286 38 1 0 0.628839 5.770739 11.980387 39 1 0 3.191712 4.967724 8.624595 40 1 0 1.511255 5.963555 7.112525 41 1 0 1.954034 8.677376 2.399033 42 1 0 0.441157 10.847262 -0.969010 43 1 0 -1.579461 11.502631 0.394537 44 1 0 -0.929747 11.081031 4.841477 45 1 0 -0.239930 10.104678 6.146949 46 1 0 -0.486937 6.499187 3.616888 47 1 0 -2.260044 6.514193 3.627457 48 1 0 -1.377319 7.427947 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917747 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482071 3.871445 5.596474 2.847616 0.000000 6 N 5.977227 5.175227 6.189586 3.085325 1.352499 7 N 7.665700 5.320394 5.658073 4.506290 2.188582 8 N 2.551362 5.245466 7.415607 2.764323 4.375252 9 N 9.342021 12.661474 13.163118 9.005271 10.139659 10 C 7.254678 5.837800 6.174768 4.068995 2.084573 11 C 6.630360 4.014665 5.259593 3.819912 1.343563 12 C 4.117914 2.996486 5.825910 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697758 3.804123 5.594919 2.960309 5.057076 16 C 1.734566 4.218179 7.165836 2.938726 4.277951 17 C 1.718386 6.332804 9.531502 4.986549 5.953618 18 C 2.540037 6.338248 8.789376 4.083306 5.355086 19 C 8.187407 11.551452 12.267003 7.976772 9.148358 20 C 3.984808 7.620145 9.490120 4.756596 6.054026 21 C 4.699679 8.700256 10.839757 6.072661 7.038581 22 C 6.072286 9.922797 11.637559 6.957051 7.940418 23 C 6.758193 10.190942 11.223477 6.760754 7.982672 24 C 6.291556 9.292023 9.926815 5.609849 7.129648 25 C 4.977352 7.977242 8.988699 4.476064 6.116092 26 C 5.273594 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070320 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139509 30 C 6.923998 2.343793 3.605867 4.797163 4.700748 31 C 5.610638 1.356952 4.059869 3.683418 3.672583 32 H 8.042986 6.912006 6.817530 4.792461 3.126637 33 H 6.810447 3.413732 5.071595 4.312599 2.133332 34 H 4.118748 4.772469 5.744968 0.977292 3.239726 35 H 2.847546 2.278041 6.220737 3.355054 4.117340 36 H 2.453638 7.246025 10.610099 6.049418 6.881919 37 H 4.423385 8.706400 11.363879 6.572746 7.289990 38 H 6.768908 10.780685 12.683245 7.976358 8.785524 39 H 7.115221 9.734258 9.769408 5.797195 7.455023 40 H 4.919308 7.364927 7.984180 3.631911 5.624675 41 H 6.569801 4.507247 2.584567 2.261076 3.778129 42 H 8.867533 4.502978 2.590885 5.991413 6.106852 43 H 7.360232 2.554600 4.506157 5.763608 5.426951 44 H 4.183812 2.295735 6.144397 3.359279 2.073743 45 H 3.538335 3.824627 6.766955 2.722052 2.044135 46 H 4.193648 4.642432 5.468620 2.623059 5.181062 47 H 3.433559 4.388200 6.569994 3.939739 5.961106 48 H 4.592867 3.472058 4.882120 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432615 0.000000 9 N 9.149264 11.237316 7.628235 0.000000 10 C 1.317533 1.358382 5.739107 9.921162 0.000000 11 C 2.200627 1.319500 5.665803 11.311904 2.087752 12 C 2.439873 3.603095 3.364704 10.017383 3.477220 13 C 3.301294 4.419163 2.967134 9.999872 4.296951 14 C 4.615489 5.900662 2.476434 10.045383 5.733949 15 C 5.743531 6.938411 3.180583 10.374810 6.788718 16 C 4.729660 6.442604 1.300666 8.885579 5.999337 17 C 6.068931 8.068127 2.302819 7.749408 7.381068 18 C 5.264273 7.382547 1.381664 6.857068 6.567452 19 C 8.224919 10.370678 6.488142 1.157405 9.082121 20 C 5.637732 7.871346 2.467401 5.383581 6.859033 21 C 6.541340 8.786217 3.729551 4.825828 7.717259 22 C 7.255425 9.500471 4.874466 3.505107 8.323744 23 C 7.174390 9.384626 5.086546 2.591374 8.151761 24 C 6.358361 8.531337 4.254270 3.505655 7.340045 25 C 5.537556 7.736005 2.876124 4.827038 6.652792 26 C 4.022987 4.375544 4.426774 11.337372 4.657848 27 C 4.395436 4.489937 5.188277 11.514706 4.783498 28 C 5.476108 5.062860 6.534211 12.830039 5.627228 29 C 6.166148 5.513875 7.205031 13.913369 6.297122 30 C 5.907437 5.417129 6.681961 13.776644 6.201898 31 C 4.903017 4.865857 5.356560 12.553366 5.429944 32 H 2.098294 2.150995 6.361574 9.625174 1.081061 33 H 3.229553 2.145934 6.159739 12.257688 3.146797 34 H 3.250232 5.039403 1.919909 8.150981 4.393034 35 H 5.092201 6.131666 3.316635 10.936946 6.147863 36 H 6.943836 8.962676 3.345274 7.701460 8.240440 37 H 6.912049 9.107198 4.065520 5.629614 8.111026 38 H 8.083031 10.306173 5.830623 3.487293 9.118426 39 H 6.613825 8.678296 4.894424 3.488332 7.476693 40 H 5.131942 7.228430 2.532327 5.639996 6.226023 41 H 4.190987 4.563765 4.939642 10.716494 4.592850 42 H 7.111498 6.237761 8.277653 14.915637 7.120086 43 H 6.700883 6.082252 7.437734 14.683268 6.966958 44 H 3.266068 3.955196 4.073730 10.944515 4.121089 45 H 2.527305 4.182735 2.756265 9.189037 3.751298 46 H 5.641319 6.969601 3.005539 9.657317 6.671873 47 H 6.641895 7.926187 3.474340 10.554245 7.748352 48 H 6.090512 6.952426 4.187096 11.338882 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526394 1.506939 2.481673 17 C 7.239236 4.809198 4.825268 3.916772 4.665010 18 C 6.686491 4.391023 4.274989 3.672852 4.350973 19 C 10.358502 8.947681 8.922360 8.919754 9.277954 20 C 7.391773 5.362228 5.284862 4.937154 5.489378 21 C 8.368575 6.395463 6.521928 6.142967 6.775342 22 C 9.240998 7.469335 7.586050 7.340185 7.892906 23 C 9.242379 7.658006 7.620098 7.538596 7.942927 24 C 8.367759 6.821650 6.596149 6.599913 6.886195 25 C 7.400076 5.630700 5.345054 5.240328 5.575330 26 C 3.313176 2.515603 1.525463 2.537328 2.997995 27 C 3.738928 3.583960 2.536365 3.621035 3.662653 28 C 4.396496 4.719066 3.806066 4.763652 4.651898 29 C 4.696328 5.076561 4.348409 5.118540 5.091851 30 C 4.359013 4.386289 3.844260 4.417084 4.634196 31 C 3.668916 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221941 6.637961 7.639065 33 H 1.080374 2.860613 3.598099 4.874940 5.922512 34 H 4.402019 2.664049 1.930562 2.481866 3.077048 35 H 4.909900 2.738129 2.163833 1.091723 2.153310 36 H 8.162135 5.770341 5.884803 4.952558 5.661525 37 H 8.609090 6.547698 6.810607 6.305281 7.047592 38 H 10.072832 8.327294 8.545063 8.269008 8.869983 39 H 8.617762 7.278172 6.938096 7.076294 7.229290 40 H 6.859923 5.149662 4.633913 4.619291 4.804882 41 H 4.034863 3.830484 2.733434 3.865114 3.816595 42 H 5.526359 6.123514 5.431217 6.168414 6.054658 43 H 4.999473 5.062630 4.689744 5.088637 5.344960 44 H 2.720244 1.089659 2.184908 2.813065 4.225125 45 H 3.297625 1.089279 2.176735 2.737728 4.183443 46 H 6.079813 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884022 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753900 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288421 6.767350 27 C 4.877298 7.243262 6.561713 10.530336 7.377815 28 C 6.126835 8.530624 7.910377 11.865966 8.755133 29 C 6.576015 8.989337 8.553933 12.910055 9.549225 30 C 5.870151 8.219095 7.962903 12.722841 9.093086 31 C 4.531460 6.861653 6.611899 11.479222 7.764550 32 H 6.785735 7.984670 7.082806 8.880413 7.163851 33 H 5.739850 7.647302 7.230533 11.274135 8.085515 34 H 2.440578 4.189895 3.175292 7.094585 3.780700 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742027 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644137 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022165 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290544 9.775035 6.920306 42 H 7.639172 10.054606 9.629459 13.928015 10.619023 43 H 6.510930 8.775452 8.659522 13.611422 9.864671 44 H 3.387550 5.160649 5.010409 9.858790 6.122892 45 H 2.569598 3.956155 3.547216 8.105823 4.479168 46 H 2.769332 4.791457 4.198198 8.597412 5.102195 47 H 2.685130 4.464738 4.392201 9.448005 5.588161 48 H 3.436934 5.698748 5.407209 10.257790 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031836 9.070836 9.025835 7.925217 6.718573 27 C 8.702367 9.609284 9.365986 8.151926 7.069585 28 C 10.082470 10.990697 10.724896 9.489884 8.430600 29 C 10.839073 11.846254 11.706690 10.527059 9.387247 30 C 10.316611 11.422697 11.445183 10.360493 9.132999 31 C 8.963094 10.091954 10.173920 9.140487 7.882349 32 H 7.932088 8.370609 8.093663 7.335634 6.839893 33 H 9.088260 10.046404 10.106996 9.216735 8.168237 34 H 5.105110 5.995803 5.839289 4.726779 3.539090 35 H 6.797045 8.065452 8.393845 7.543031 6.170828 36 H 2.929232 4.246295 5.260326 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263773 9.056444 8.681535 7.414565 6.433122 42 H 11.915787 12.912229 12.744281 11.544221 10.425862 43 H 11.040894 12.199062 12.305119 11.267105 10.007122 44 H 7.076802 8.229005 8.539937 7.771927 6.543437 45 H 5.409925 6.503091 6.797936 6.086207 4.904889 46 H 6.455306 7.445017 7.325356 6.172332 4.940667 47 H 6.782596 7.941489 8.097294 7.135734 5.821678 48 H 7.837349 8.942433 8.944967 7.838045 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626295 5.613448 6.430359 7.190216 7.201200 33 H 3.165556 3.688761 4.093418 4.082934 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037391 4.989141 5.046241 4.094208 36 H 7.308997 8.318917 9.601052 10.029754 9.215691 37 H 8.331553 9.142561 10.508429 11.151117 10.504497 38 H 10.046132 10.630331 12.013494 12.839019 12.368977 39 H 8.149174 8.191927 9.477353 10.607099 10.581914 40 H 5.904971 6.139339 7.478299 8.484635 8.322829 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987990 4.920368 4.975488 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319640 3.649066 4.727846 5.433579 5.217390 47 H 4.007876 4.724283 5.633887 5.957076 5.405069 48 H 2.671969 3.194760 3.927380 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466808 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023629 4.981190 0.000000 35 H 2.827907 7.126651 4.780183 3.483851 0.000000 36 H 7.860919 8.795589 8.574464 5.230543 5.211480 37 H 9.129072 8.393231 9.261709 5.632902 6.806449 38 H 11.022809 9.123323 10.880948 7.018013 8.931544 39 H 9.437716 7.382126 9.493393 5.012810 8.081811 40 H 7.130747 6.479278 7.590618 2.756780 5.632941 41 H 3.363415 5.279264 4.251945 3.182750 4.521277 42 H 3.383811 7.968576 4.847280 6.933354 6.052417 43 H 2.132497 7.986985 4.103274 6.554115 4.562708 44 H 2.800022 5.158784 2.677943 3.644739 2.561288 45 H 4.098952 4.602364 3.784037 2.559292 3.028783 46 H 4.242228 7.415056 6.259015 2.653799 3.060115 47 H 4.428845 8.596131 6.840319 3.881973 2.514162 48 H 3.069509 7.887968 5.750344 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708589 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744373 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815238 10.099853 7.351937 5.456911 42 H 11.091021 12.233372 13.910183 11.583253 9.502994 43 H 9.723188 11.144966 13.113470 11.541358 9.239332 44 H 6.056311 7.087377 9.032852 8.286792 6.107758 45 H 4.864624 5.513168 7.318934 6.656065 4.598683 46 H 5.799009 6.885487 8.468984 6.399606 4.061914 47 H 5.351700 6.963003 8.869600 7.555435 5.164455 48 H 6.691909 8.110869 9.929654 8.105702 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974595 4.513884 0.000000 45 H 4.571383 7.186945 6.069502 1.770132 0.000000 46 H 3.490848 6.387298 6.050753 4.763296 4.411551 47 H 4.893550 6.870188 5.983266 4.909128 4.829108 48 H 3.557947 5.131629 4.544970 4.417824 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514208263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000698 0.000000247 2 9 0.000000369 0.000001094 0.000000653 3 9 -0.000000396 0.000000417 -0.000000054 4 8 -0.000000146 0.000000002 -0.000000077 5 7 0.000000678 -0.000000001 0.000000370 6 7 0.000000805 -0.000000729 0.000000179 7 7 0.000000803 -0.000000450 0.000000516 8 7 -0.000000153 -0.000000000 -0.000000001 9 7 -0.000000547 -0.000002062 -0.000001193 10 6 0.000000905 -0.000000785 0.000000298 11 6 0.000001132 -0.000000131 0.000000439 12 6 0.000000464 0.000000164 0.000000398 13 6 0.000000069 0.000000289 0.000000141 14 6 -0.000000172 0.000000685 0.000000140 15 6 -0.000000588 0.000000846 -0.000000054 16 6 -0.000000213 0.000000479 0.000000081 17 6 -0.000000081 0.000000236 0.000000067 18 6 -0.000000095 -0.000000060 -0.000000238 19 6 -0.000000194 -0.000001898 -0.000000756 20 6 -0.000000236 -0.000000522 -0.000000291 21 6 -0.000000120 -0.000000663 -0.000000426 22 6 -0.000000302 -0.000001044 -0.000000485 23 6 -0.000000382 -0.000001322 -0.000000810 24 6 -0.000000454 -0.000001155 -0.000000903 25 6 -0.000000515 -0.000000715 -0.000000579 26 6 -0.000000010 0.000000560 0.000000228 27 6 -0.000000155 0.000000371 0.000000031 28 6 -0.000000139 0.000000566 0.000000084 29 6 -0.000000052 0.000000962 0.000000364 30 6 0.000000149 0.000001131 0.000000549 31 6 0.000000129 0.000000963 0.000000488 32 1 0.000001004 -0.000001142 0.000000187 33 1 0.000000923 0.000000200 0.000000705 34 1 -0.000000180 -0.000000140 -0.000000163 35 1 -0.000000023 0.000000933 0.000000343 36 1 -0.000000037 0.000000237 0.000000060 37 1 0.000000076 -0.000000531 -0.000000163 38 1 -0.000000042 -0.000001264 -0.000000488 39 1 -0.000000615 -0.000001346 -0.000000922 40 1 -0.000000527 -0.000000601 -0.000000565 41 1 -0.000000295 0.000000084 -0.000000146 42 1 -0.000000053 0.000001106 0.000000397 43 1 0.000000285 0.000001431 0.000000735 44 1 0.000000621 0.000000485 0.000000586 45 1 0.000000526 0.000000013 0.000000374 46 1 -0.000000760 0.000000546 -0.000000268 47 1 -0.000000769 0.000001041 -0.000000068 48 1 -0.000000638 0.000001027 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000619 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 0.000000039 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -3.73D-11 DEPred=-6.72D-11 R= 5.55D-01 Trust test= 5.55D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.36025963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818152D-03 Quartic linear search produced a step of -0.17935. Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.384857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978091 7.926401 6.673664 2 9 0 -1.989174 10.819274 2.821706 3 9 0 2.367796 9.375947 -0.054698 4 8 0 1.084456 8.418358 4.470072 5 7 0 1.125848 11.197544 5.089219 6 7 0 2.143393 10.918505 5.935384 7 7 0 2.702020 12.623219 4.566707 8 7 0 -0.492368 7.381521 6.489992 9 7 0 3.769348 4.254726 11.990074 10 6 0 3.060338 11.796691 5.583398 11 6 0 1.480095 12.213179 4.284138 12 6 0 -0.101795 10.427944 5.115956 13 6 0 -0.055070 9.191348 4.179759 14 6 0 -1.351211 8.339299 4.373916 15 6 0 -1.369033 7.117984 3.443990 16 6 0 -1.478382 7.879586 5.803376 17 6 0 -2.193875 7.228622 8.034164 18 6 0 -0.874557 7.012702 7.765492 19 6 0 2.985409 4.722511 11.278596 20 6 0 0.121000 6.429782 8.682261 21 6 0 -0.114503 6.371278 10.060171 22 6 0 0.818188 5.809976 10.914142 23 6 0 2.013889 5.301836 10.397234 24 6 0 2.264432 5.361894 9.023759 25 6 0 1.322486 5.922372 8.177973 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179047 9.294850 1.966303 28 6 0 1.283532 9.734256 0.658462 29 6 0 0.320774 10.524764 0.057939 30 6 0 -0.791018 10.885657 0.808405 31 6 0 -0.892828 10.445740 2.114729 32 1 0 4.018939 11.848073 6.080527 33 1 0 0.824938 12.618515 3.526721 34 1 0 0.912620 7.973307 5.323009 35 1 0 -2.207691 8.974850 4.140729 36 1 0 -2.744146 7.002813 8.934768 37 1 0 -1.027612 6.782004 10.475284 38 1 0 0.628831 5.770730 11.980387 39 1 0 3.191719 4.967739 8.624600 40 1 0 1.511262 5.963567 7.112528 41 1 0 1.954031 8.677372 2.399029 42 1 0 0.441155 10.847264 -0.969010 43 1 0 -1.579460 11.502636 0.394541 44 1 0 -0.929744 11.081029 4.841481 45 1 0 -0.239924 10.104674 6.146949 46 1 0 -0.486940 6.499186 3.616887 47 1 0 -2.260047 6.514195 3.627456 48 1 0 -1.377322 7.427949 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917748 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647809 4.234231 4.799737 0.000000 5 N 5.482075 3.871443 5.596475 2.847618 0.000000 6 N 5.977235 5.175224 6.189582 3.085323 1.352499 7 N 7.665705 5.320390 5.658080 4.506296 2.188582 8 N 2.551362 5.245465 7.415608 2.764323 4.375251 9 N 9.342021 12.661471 13.163123 9.005272 10.139656 10 C 7.254684 5.837796 6.174767 4.068997 2.084573 11 C 6.630363 4.014662 5.259601 3.819917 1.343563 12 C 4.117917 2.996485 5.825911 2.421320 1.449174 13 C 4.045207 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697756 3.804125 5.594918 2.960309 5.057076 16 C 1.734566 4.218179 7.165836 2.938727 4.277952 17 C 1.718386 6.332804 9.531502 4.986550 5.953621 18 C 2.540037 6.338248 8.789377 4.083307 5.355087 19 C 8.187407 11.551450 12.267007 7.976773 9.148355 20 C 3.984808 7.620143 9.490123 4.756597 6.054025 21 C 4.699678 8.700255 10.839761 6.072664 7.038585 22 C 6.072286 9.922796 11.637564 6.957054 7.940420 23 C 6.758193 10.190940 11.223480 6.760755 7.982669 24 C 6.291557 9.292020 9.926817 5.609847 7.129641 25 C 4.977353 7.977239 8.988700 4.476062 6.116085 26 C 5.273594 2.369995 3.620765 2.360585 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139509 30 C 6.923998 2.343793 3.605867 4.797163 4.700747 31 C 5.610639 1.356952 4.059869 3.683418 3.672581 32 H 8.042994 6.912002 6.817527 4.792462 3.126637 33 H 6.810448 3.413728 5.071610 4.312607 2.133332 34 H 4.118750 4.772469 5.744969 0.977292 3.239726 35 H 2.847546 2.278041 6.220736 3.355054 4.117340 36 H 2.453638 7.246025 10.610099 6.049419 6.881923 37 H 4.423385 8.706401 11.363884 6.572751 7.289999 38 H 6.768907 10.780685 12.683251 7.976362 8.785529 39 H 7.115222 9.734254 9.769409 5.797191 7.455012 40 H 4.919309 7.364923 7.984179 3.631905 5.624663 41 H 6.569801 4.507247 2.584567 2.261077 3.778131 42 H 8.867532 4.502978 2.590885 5.991413 6.106851 43 H 7.360232 2.554600 4.506157 5.763608 5.426949 44 H 4.183813 2.295735 6.144399 3.359280 2.073742 45 H 3.538341 3.824627 6.766955 2.722051 2.044136 46 H 4.193645 4.642433 5.468620 2.623058 5.181063 47 H 3.433555 4.388201 6.569993 3.939739 5.961106 48 H 4.592864 3.472059 4.882118 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432616 0.000000 9 N 9.149260 11.237315 7.628236 0.000000 10 C 1.317533 1.358382 5.739108 9.921161 0.000000 11 C 2.200627 1.319500 5.665803 11.311902 2.087752 12 C 2.439873 3.603095 3.364701 10.017378 3.477220 13 C 3.301292 4.419165 2.967133 9.999872 4.296951 14 C 4.615489 5.900663 2.476434 10.045384 5.733949 15 C 5.743530 6.938414 3.180585 10.374814 6.788719 16 C 4.729662 6.442605 1.300666 8.885579 5.999340 17 C 6.068938 8.068131 2.302819 7.749408 7.381076 18 C 5.264277 7.382549 1.381664 6.857068 6.567457 19 C 8.224917 10.370678 6.488143 1.157405 9.082121 20 C 5.637734 7.871348 2.467401 5.383581 6.859036 21 C 6.541348 8.786224 3.729551 4.825828 7.717268 22 C 7.255431 9.500476 4.874466 3.505107 8.323751 23 C 7.174388 9.384627 5.086546 2.591374 8.151761 24 C 6.358352 8.531333 4.254270 3.505656 7.340038 25 C 5.537548 7.736001 2.876124 4.827038 6.652787 26 C 4.022983 4.375546 4.426774 11.337372 4.657847 27 C 4.395431 4.489943 5.188277 11.514708 4.783497 28 C 5.476103 5.062864 6.534212 12.830042 5.627227 29 C 6.166143 5.513876 7.205032 13.913371 6.297119 30 C 5.907433 5.417128 6.681961 13.776645 6.201895 31 C 4.903014 4.865855 5.356559 12.553365 5.429941 32 H 2.098294 2.150995 6.361576 9.625174 1.081061 33 H 3.229553 2.145934 6.159739 12.257686 3.146797 34 H 3.250230 5.039408 1.919909 8.150982 4.393036 35 H 5.092201 6.131666 3.316635 10.936946 6.147863 36 H 6.943845 8.962681 3.345274 7.701460 8.240448 37 H 6.912063 9.107208 4.065521 5.629614 8.111040 38 H 8.083041 10.306181 5.830623 3.487293 9.118437 39 H 6.613810 8.678287 4.894424 3.488333 7.476680 40 H 5.131926 7.228422 2.532326 5.639996 6.226011 41 H 4.190983 4.563773 4.939643 10.716498 4.592850 42 H 7.111493 6.237763 8.277653 14.915639 7.120083 43 H 6.700879 6.082249 7.437734 14.683268 6.966954 44 H 3.266069 3.955194 4.073727 10.944509 4.121088 45 H 2.527307 4.182735 2.756261 9.189030 3.751299 46 H 5.641317 6.969606 3.005541 9.657322 6.671875 47 H 6.641894 7.926189 3.474343 10.554251 7.748353 48 H 6.090509 6.952429 4.187098 11.338886 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391031 1.551714 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897830 3.918826 2.562556 1.535152 0.000000 16 C 5.462664 2.976854 2.526394 1.506939 2.481672 17 C 7.239238 4.809199 4.825269 3.916772 4.665008 18 C 6.686492 4.391022 4.274990 3.672853 4.350973 19 C 10.358500 8.947677 8.922360 8.919755 9.277958 20 C 7.391773 5.362226 5.284862 4.937155 5.489380 21 C 8.368579 6.395464 6.521930 6.142968 6.775343 22 C 9.241001 7.469335 7.586052 7.340186 7.892908 23 C 9.242378 7.658002 7.620098 7.538596 7.942931 24 C 8.367754 6.821643 6.596146 6.599913 6.886199 25 C 7.400071 5.630692 5.345052 5.240329 5.575335 26 C 3.313179 2.515603 1.525463 2.537328 2.997995 27 C 3.738935 3.583960 2.536365 3.621034 3.662652 28 C 4.396502 4.719067 3.806066 4.763652 4.651897 29 C 4.696331 5.076561 4.348409 5.118540 5.091851 30 C 4.359013 4.386289 3.844260 4.417084 4.634196 31 C 3.668916 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221940 6.637961 7.639065 33 H 1.080374 2.860613 3.598104 4.874941 5.922516 34 H 4.402022 2.664048 1.930562 2.481866 3.077049 35 H 4.909899 2.738129 2.163832 1.091723 2.153310 36 H 8.162138 5.770343 5.884804 4.952558 5.661523 37 H 8.609097 6.547703 6.810610 6.305281 7.047591 38 H 10.072837 8.327296 8.545065 8.269009 8.869984 39 H 8.617753 7.278162 6.938092 7.076294 7.229296 40 H 6.859914 5.149651 4.633907 4.619291 4.804888 41 H 4.034871 3.830485 2.733434 3.865113 3.816594 42 H 5.526362 6.123515 5.431217 6.168413 6.054657 43 H 4.999471 5.062630 4.689744 5.088637 5.344960 44 H 2.720242 1.089659 2.184908 2.813064 4.225125 45 H 3.297624 1.089279 2.176735 2.737728 4.183443 46 H 6.079817 4.222639 2.784074 2.169349 1.091280 47 H 6.848234 4.710744 3.511995 2.171219 1.091845 48 H 5.884024 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699668 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027133 2.500932 3.716510 1.399115 22 C 5.973060 4.402199 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753900 2.487159 3.717370 1.398334 26 C 3.869692 6.254451 5.761905 10.288422 6.767350 27 C 4.877298 7.243262 6.561714 10.530339 7.377816 28 C 6.126835 8.530624 7.910378 11.865969 8.755134 29 C 6.576015 8.989337 8.553933 12.910057 9.549226 30 C 5.870151 8.219095 7.962903 12.722841 9.093086 31 C 4.531460 6.861653 6.611899 11.479221 7.764550 32 H 6.785738 7.984679 7.082812 8.880413 7.163856 33 H 5.739851 7.647302 7.230532 11.274133 8.085514 34 H 2.440579 4.189897 3.175293 7.094586 3.780702 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820228 2.742026 2.723898 4.581610 2.158310 38 H 6.858795 5.066142 4.644137 2.672963 3.401452 39 H 6.184496 5.870676 4.631904 2.673275 3.401501 40 H 3.784571 4.022166 2.686853 4.590148 2.148079 41 H 4.899745 7.145541 6.290545 9.775039 6.920308 42 H 7.639171 10.054606 9.629459 13.928018 10.619024 43 H 6.510930 8.775452 8.659522 13.611421 9.864670 44 H 3.387548 5.160649 5.010406 9.858784 6.122888 45 H 2.569598 3.956158 3.547215 8.105816 4.479164 46 H 2.769332 4.791455 4.198199 8.597417 5.102198 47 H 2.685130 4.464736 4.392202 9.448010 5.588163 48 H 3.436934 5.698747 5.407210 10.257794 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031838 9.070838 9.025836 7.925216 6.718572 27 C 8.702371 9.609287 9.365988 8.151926 7.069585 28 C 10.082473 10.990701 10.724898 9.489885 8.430600 29 C 10.839076 11.846257 11.706692 10.527059 9.387246 30 C 10.316612 11.422698 11.445183 10.360492 9.132997 31 C 8.963095 10.091955 10.173919 9.140485 7.882347 32 H 7.932099 8.370619 8.093664 7.335627 6.839888 33 H 9.088261 10.046405 10.106995 9.216730 8.168233 34 H 5.105114 5.995806 5.839290 4.726777 3.539088 35 H 6.797045 8.065452 8.393844 7.543031 6.170828 36 H 2.929231 4.246294 5.260326 5.271279 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263777 9.056448 8.681538 7.414566 6.433123 42 H 11.915789 12.912232 12.744283 11.544221 10.425862 43 H 11.040895 12.199062 12.305119 11.267104 10.007120 44 H 7.076800 8.229003 8.539932 7.771918 6.543429 45 H 5.409925 6.503089 6.797930 6.086197 4.904879 46 H 6.455307 7.445019 7.325360 6.172338 4.940673 47 H 6.782597 7.941490 8.097299 7.135741 5.821684 48 H 7.837349 8.942434 8.944970 7.838049 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626292 5.613446 6.430355 7.190211 7.201195 33 H 3.165563 3.688773 4.093431 4.082943 3.606017 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762665 4.037391 4.989140 5.046240 4.094207 36 H 7.308998 8.318917 9.601053 10.029754 9.215691 37 H 8.331556 9.142565 10.508434 11.151120 10.504499 38 H 10.046135 10.630336 12.013499 12.839022 12.368979 39 H 8.149171 8.191926 9.477352 10.607098 10.581912 40 H 5.904967 6.139336 7.478297 8.484633 8.322826 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987992 4.920369 4.975489 4.040188 45 H 3.461002 4.488552 5.708032 6.129185 5.423440 46 H 3.319641 3.649065 4.727846 5.433580 5.217390 47 H 4.007876 4.724282 5.633885 5.957075 5.405069 48 H 2.671969 3.194759 3.927378 4.236565 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466804 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434594 5.023630 4.981194 0.000000 35 H 2.827906 7.126651 4.780182 3.483851 0.000000 36 H 7.860919 8.795599 8.574464 5.230545 5.211480 37 H 9.129075 8.393249 9.261713 5.632907 6.806449 38 H 11.022811 9.123337 10.880950 7.018017 8.931544 39 H 9.437713 7.382113 9.493387 5.012806 8.081811 40 H 7.130744 6.479266 7.590612 2.756774 5.632941 41 H 3.363415 5.279263 4.251959 3.182751 4.521277 42 H 3.383811 7.968571 4.847290 6.933355 6.052416 43 H 2.132497 7.986980 4.103275 6.554115 4.562708 44 H 2.800023 5.158784 2.677940 3.644737 2.561287 45 H 4.098952 4.602366 3.784035 2.559290 3.028784 46 H 4.242229 7.415056 6.259021 2.653800 3.060115 47 H 4.428845 8.596132 6.840321 3.881974 2.514162 48 H 3.069510 7.887967 5.750349 3.754787 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708588 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744374 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815243 10.099858 7.351937 5.456909 42 H 11.091021 12.233375 13.910186 11.583253 9.502993 43 H 9.723188 11.144967 13.113471 11.541356 9.239329 44 H 6.056311 7.087379 9.032852 8.286782 6.107747 45 H 4.864628 5.513173 7.318934 6.656052 4.598670 46 H 5.799007 6.885487 8.468986 6.399613 4.061922 47 H 5.351697 6.963000 8.869601 7.555444 5.164464 48 H 6.691907 8.110868 9.929655 8.105707 5.719922 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478760 5.974597 4.513885 0.000000 45 H 4.571383 7.186945 6.069502 1.770132 0.000000 46 H 3.490847 6.387299 6.050754 4.763296 4.411551 47 H 4.893549 6.870187 5.983267 4.909127 4.829108 48 H 3.557945 5.131628 4.544971 4.417823 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512922197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000000 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2080 979. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 0.000000698 0.000000212 2 9 0.000000291 0.000001121 0.000000669 3 9 -0.000000414 0.000000434 -0.000000041 4 8 -0.000000205 -0.000000017 -0.000000070 5 7 0.000000653 -0.000000424 0.000000464 6 7 0.000000594 -0.000000370 0.000000185 7 7 0.000001296 -0.000000514 0.000000454 8 7 -0.000000185 -0.000000002 -0.000000142 9 7 -0.000000403 -0.000002164 -0.000001066 10 6 0.000000906 -0.000000814 0.000000311 11 6 0.000000835 -0.000000089 0.000000569 12 6 0.000000505 0.000000202 0.000000412 13 6 0.000000126 0.000000459 0.000000131 14 6 -0.000000189 0.000000560 0.000000189 15 6 -0.000000569 0.000000820 -0.000000075 16 6 -0.000000334 0.000000533 0.000000025 17 6 -0.000000084 0.000000276 0.000000080 18 6 -0.000000201 -0.000000073 -0.000000128 19 6 -0.000000632 -0.000001623 -0.000001159 20 6 -0.000000212 -0.000000511 -0.000000363 21 6 -0.000000047 -0.000000710 -0.000000266 22 6 0.000000037 -0.000001164 -0.000000580 23 6 -0.000000378 -0.000001339 -0.000000713 24 6 -0.000000528 -0.000001196 -0.000000606 25 6 -0.000000378 -0.000000795 -0.000000543 26 6 0.000000028 0.000000516 0.000000230 27 6 -0.000000252 0.000000416 0.000000096 28 6 -0.000000096 0.000000551 0.000000069 29 6 -0.000000054 0.000000965 0.000000366 30 6 0.000000122 0.000001142 0.000000529 31 6 0.000000281 0.000000866 0.000000496 32 1 0.000000963 -0.000001114 0.000000172 33 1 0.000000889 0.000000212 0.000000580 34 1 -0.000000139 -0.000000128 -0.000000182 35 1 -0.000000019 0.000000931 0.000000355 36 1 -0.000000036 0.000000241 0.000000075 37 1 0.000000042 -0.000000465 -0.000000160 38 1 -0.000000043 -0.000001208 -0.000000562 39 1 -0.000000678 -0.000001365 -0.000000942 40 1 -0.000000555 -0.000000628 -0.000000607 41 1 -0.000000280 0.000000097 -0.000000148 42 1 -0.000000054 0.000001108 0.000000392 43 1 0.000000270 0.000001425 0.000000724 44 1 0.000000673 0.000000449 0.000000610 45 1 0.000000551 0.000000058 0.000000297 46 1 -0.000000793 0.000000566 -0.000000280 47 1 -0.000000761 0.000001045 -0.000000071 48 1 -0.000000637 0.000001020 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002164 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000058 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -3.23D-11 DEPred=-4.38D-12 R= 7.36D+00 Trust test= 7.36D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.96864039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 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0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.025539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926432 6.673676 2 9 0 -1.989193 10.819254 2.821687 3 9 0 2.367811 9.375962 -0.054684 4 8 0 1.084456 8.418384 4.470085 5 7 0 1.125828 11.197555 5.089227 6 7 0 2.143341 10.918540 5.935438 7 7 0 2.702029 12.623200 4.566718 8 7 0 -0.492369 7.381517 6.489987 9 7 0 3.769351 4.254691 11.990047 10 6 0 3.060305 11.796708 5.583453 11 6 0 1.480110 12.213159 4.284122 12 6 0 -0.101818 10.427959 5.115950 13 6 0 -0.055077 9.191358 4.179760 14 6 0 -1.351211 8.339296 4.373915 15 6 0 -1.369012 7.117975 3.443995 16 6 0 -1.478382 7.879591 5.803377 17 6 0 -2.193865 7.228651 8.034175 18 6 0 -0.874552 7.012713 7.765493 19 6 0 2.985412 4.722485 11.278574 20 6 0 0.121005 6.429783 8.682257 21 6 0 -0.114475 6.371315 10.060173 22 6 0 0.818217 5.810004 10.914138 23 6 0 2.013892 5.301819 10.397218 24 6 0 2.264412 5.361841 9.023737 25 6 0 1.322467 5.922329 8.177957 26 6 0 0.069882 9.649344 2.730046 27 6 0 1.179051 9.294862 1.966310 28 6 0 1.283540 9.734262 0.658468 29 6 0 0.320776 10.524757 0.057936 30 6 0 -0.791025 10.885641 0.808393 31 6 0 -0.892838 10.445729 2.114719 32 1 0 4.018889 11.848101 6.080614 33 1 0 0.824983 12.618471 3.526666 34 1 0 0.912617 7.973324 5.323017 35 1 0 -2.207696 8.974835 4.140718 36 1 0 -2.744131 7.002854 8.934785 37 1 0 -1.027564 6.782077 10.475293 38 1 0 0.628878 5.770787 11.980387 39 1 0 3.191680 4.967651 8.624569 40 1 0 1.511223 5.963497 7.112507 41 1 0 1.954040 8.677394 2.399045 42 1 0 0.441160 10.847253 -0.969014 43 1 0 -1.579471 11.502609 0.394521 44 1 0 -0.929763 11.081043 4.841461 45 1 0 -0.239959 10.104695 6.146943 46 1 0 -0.486914 6.499188 3.616901 47 1 0 -2.260021 6.514179 3.627457 48 1 0 -1.377297 7.427935 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647801 4.234230 4.799738 0.000000 5 N 5.482044 3.871460 5.596476 2.847602 0.000000 6 N 5.977180 5.175242 6.189627 3.085332 1.352499 7 N 7.665675 5.320425 5.658057 4.506257 2.188582 8 N 2.551362 5.245469 7.415602 2.764322 4.375253 9 N 9.342020 12.661482 13.163103 9.005267 10.139669 10 C 7.254636 5.837825 6.174799 4.068985 2.084573 11 C 6.630345 4.014692 5.259557 3.819875 1.343564 12 C 4.117893 2.996487 5.825909 2.421317 1.449174 13 C 4.045196 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875226 2.438848 3.849290 15 C 3.697776 3.804123 5.594918 2.960309 5.057073 16 C 1.734565 4.218177 7.165835 2.938725 4.277944 17 C 1.718386 6.332799 9.531499 4.986542 5.953594 18 C 2.540037 6.338249 8.789370 4.083301 5.355075 19 C 8.187406 11.551460 12.266989 7.976768 9.148366 20 C 3.984808 7.620148 9.490112 4.756592 6.054022 21 C 4.699680 8.700253 10.839740 6.072644 7.038554 22 C 6.072287 9.922797 11.637540 6.957036 7.940398 23 C 6.758192 10.190949 11.223464 6.760750 7.982677 24 C 6.291554 9.292036 9.926812 5.609858 7.129678 25 C 4.977350 7.977254 8.988698 4.476076 6.116120 26 C 5.273588 2.369995 3.620764 2.360584 3.012925 27 C 6.427569 3.618454 2.346091 2.654439 3.657278 28 C 7.590283 4.070320 1.346331 4.037275 4.668804 29 C 7.835929 3.614001 2.350056 4.948441 5.139519 30 C 6.923993 2.343794 3.605867 4.797163 4.700762 31 C 5.610632 1.356952 4.059869 3.683418 3.672595 32 H 8.042935 6.912031 6.817581 4.792458 3.126637 33 H 6.810448 3.413761 5.071514 4.312551 2.133332 34 H 4.118740 4.772469 5.744967 0.977292 3.239719 35 H 2.847546 2.278040 6.220737 3.355054 4.117346 36 H 2.453638 7.246020 10.610096 6.049409 6.881890 37 H 4.423388 8.706389 11.363856 6.572721 7.289941 38 H 6.768910 10.780681 12.683221 7.976338 8.785491 39 H 7.115219 9.734276 9.769411 5.797214 7.455072 40 H 4.919303 7.364945 7.984190 3.631941 5.624727 41 H 6.569798 4.507247 2.584567 2.261077 3.778125 42 H 8.867531 4.502978 2.590885 5.991413 6.106862 43 H 7.360227 2.554601 4.506157 5.763608 5.426967 44 H 4.183801 2.295737 6.144390 3.359278 2.073745 45 H 3.538304 3.824623 6.766955 2.722053 2.044133 46 H 4.193664 4.642432 5.468621 2.623060 5.181056 47 H 3.433587 4.388198 6.569992 3.939740 5.961104 48 H 4.592883 3.472057 4.882117 3.366868 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432604 0.000000 9 N 9.149268 11.237301 7.628234 0.000000 10 C 1.317533 1.358382 5.739094 9.921150 0.000000 11 C 2.200626 1.319500 5.665800 11.311902 2.087752 12 C 2.439871 3.603096 3.364717 10.017405 3.477219 13 C 3.301304 4.419153 2.967137 9.999876 4.296953 14 C 4.615490 5.900658 2.476432 10.045378 5.733947 15 C 5.743536 6.938399 3.180570 10.374786 6.788716 16 C 4.729644 6.442592 1.300667 8.885578 5.999321 17 C 6.068883 8.068098 2.302819 7.749407 7.381022 18 C 5.264245 7.382524 1.381664 6.857067 6.567420 19 C 8.224919 10.370662 6.488141 1.157405 9.082106 20 C 5.637712 7.871325 2.467401 5.383580 6.859005 21 C 6.541286 8.786171 3.729549 4.825828 7.717197 22 C 7.255381 9.500428 4.874463 3.505107 8.323688 23 C 7.174385 9.384609 5.086545 2.591374 8.151741 24 C 6.358393 8.531346 4.254270 3.505655 7.340062 25 C 5.537586 7.736014 2.876126 4.827037 6.652808 26 C 4.023012 4.375544 4.426774 11.337371 4.657868 27 C 4.395470 4.489924 5.188274 11.514698 4.783521 28 C 5.476147 5.062855 6.534209 12.830029 5.627261 29 C 6.166185 5.513887 7.205030 13.913363 6.297160 30 C 5.907468 5.417153 6.681961 13.776644 6.201934 31 C 4.903042 4.865876 5.356561 12.553369 5.429973 32 H 2.098294 2.150995 6.361557 9.625152 1.081061 33 H 3.229553 2.145934 6.159738 12.257689 3.146797 34 H 3.250237 5.039378 1.919906 8.150979 4.393024 35 H 5.092203 6.131676 3.316637 10.936948 6.147868 36 H 6.943779 8.962642 3.345273 7.701460 8.240384 37 H 6.911964 9.107131 4.065516 5.629614 8.110936 38 H 8.082968 10.306115 5.830620 3.487293 9.118351 39 H 6.613889 8.678326 4.894426 3.488332 7.476741 40 H 5.132009 7.228465 2.532329 5.639996 6.226074 41 H 4.191020 4.563735 4.939638 10.716482 4.592864 42 H 7.111536 6.237776 8.277651 14.915629 7.120127 43 H 6.700912 6.082286 7.437736 14.683271 6.966996 44 H 3.266062 3.955205 4.073751 10.944544 4.121089 45 H 2.527290 4.182735 2.756282 9.189069 3.751289 46 H 5.641324 6.969580 3.005522 9.657285 6.671867 47 H 6.641895 7.926178 3.474327 10.554218 7.748349 48 H 6.090522 6.952418 4.187084 11.338857 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391014 1.551714 0.000000 14 C 4.799089 2.544427 1.563223 0.000000 15 C 5.897814 3.918827 2.562555 1.535152 0.000000 16 C 5.462657 2.976855 2.526393 1.506938 2.481673 17 C 7.239221 4.809186 4.825262 3.916772 4.665017 18 C 6.686481 4.391026 4.274987 3.672851 4.350967 19 C 10.358499 8.947702 8.922363 8.919750 9.277931 20 C 7.391766 5.362239 5.284863 4.937152 5.489366 21 C 8.368549 6.395456 6.521919 6.142963 6.775335 22 C 9.240975 7.469335 7.586043 7.340181 7.892895 23 C 9.242375 7.658024 7.620101 7.538592 7.942907 24 C 8.367774 6.821686 6.596162 6.599910 6.886167 25 C 7.400091 5.630735 5.345069 5.240326 5.575305 26 C 3.313163 2.515603 1.525463 2.537328 2.997994 27 C 3.738897 3.583959 2.536365 3.621034 3.662651 28 C 4.396469 4.719065 3.806066 4.763653 4.651897 29 C 4.696318 5.076560 4.348408 5.118540 5.091851 30 C 4.359020 4.386288 3.844260 4.417084 4.634196 31 C 3.668924 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221947 6.637959 7.639066 33 H 1.080374 2.860616 3.598074 4.874934 5.922491 34 H 4.401995 2.664054 1.930563 2.481863 3.077040 35 H 4.909911 2.738132 2.163833 1.091722 2.153309 36 H 8.162118 5.770326 5.884796 4.952559 5.661535 37 H 8.609047 6.547673 6.810587 6.305275 7.047593 38 H 10.072798 8.327285 8.545050 8.269003 8.869975 39 H 8.617793 7.278221 6.938117 7.076292 7.229257 40 H 6.859957 5.149715 4.633939 4.619290 4.804847 41 H 4.034819 3.830483 2.733433 3.865114 3.816593 42 H 5.526351 6.123513 5.431216 6.168413 6.054658 43 H 4.999492 5.062630 4.689744 5.088637 5.344960 44 H 2.720258 1.089659 2.184910 2.813075 4.225133 45 H 3.297630 1.089279 2.176735 2.737726 4.183441 46 H 6.079790 4.222640 2.784075 2.169349 1.091280 47 H 6.848224 4.710746 3.511995 2.171218 1.091845 48 H 5.884008 4.244480 2.834341 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288420 6.767348 27 C 4.877296 7.243257 6.561708 10.530329 7.377809 28 C 6.126835 8.530621 7.910373 11.865957 8.755127 29 C 6.576014 8.989334 8.553929 12.910049 9.549221 30 C 5.870150 8.219092 7.962901 12.722841 9.093085 31 C 4.531459 6.861649 6.611897 11.479224 7.764551 32 H 6.785714 7.984612 7.082765 8.880387 7.163812 33 H 5.739850 7.647302 7.230532 11.274135 8.085515 34 H 2.440575 4.189886 3.175285 7.094583 3.780696 35 H 2.120352 4.267125 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686850 4.590148 2.148079 41 H 4.899743 7.145535 6.290538 9.775023 6.920298 42 H 7.639171 10.054603 9.629455 13.928008 10.619019 43 H 6.510930 8.775450 8.659522 13.611424 9.864672 44 H 3.387559 5.160649 5.010422 9.858818 6.122911 45 H 2.569594 3.956137 3.547220 8.105852 4.479184 46 H 2.769332 4.791463 4.198189 8.597381 5.102177 47 H 2.685133 4.464752 4.392198 9.447980 5.588149 48 H 3.436934 5.698755 5.407203 10.257766 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031825 9.070827 9.025834 7.925225 6.718582 27 C 8.702352 9.609269 9.365978 8.151928 7.069590 28 C 10.082455 10.990682 10.724888 9.489885 8.430603 29 C 10.839062 11.846243 11.706685 10.527061 9.387250 30 C 10.316603 11.422690 11.445182 10.360500 9.133006 31 C 8.963087 10.091949 10.173921 9.140496 7.882359 32 H 7.932009 8.370536 8.093632 7.335648 6.839906 33 H 9.088247 10.046393 10.106997 9.216747 8.168250 34 H 5.105095 5.995791 5.839287 4.726788 3.539102 35 H 6.797046 8.065452 8.393846 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263754 9.056425 8.681525 7.414565 6.433125 42 H 11.915775 12.912217 12.744275 11.544222 10.425865 43 H 11.040888 12.199058 12.305121 11.267114 10.007130 44 H 7.076806 8.229015 8.539963 7.771966 6.543476 45 H 5.409920 6.503096 6.797963 6.086253 4.904934 46 H 6.455294 7.444999 7.325328 6.172296 4.940634 47 H 6.782596 7.941481 8.097272 7.135700 5.821645 48 H 7.837341 8.942420 8.944946 7.838018 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626322 5.613484 6.430406 7.190266 7.201244 33 H 3.165517 3.688693 4.093348 4.082885 3.605994 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046240 4.094207 36 H 7.308992 8.318912 9.601049 10.029751 9.215688 37 H 8.331534 9.142539 10.508409 11.151099 10.504482 38 H 10.046118 10.630311 12.013474 12.839003 12.368966 39 H 8.149189 8.191937 9.477360 10.607107 10.581926 40 H 5.904989 6.139354 7.478311 8.484647 8.322842 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975481 4.040182 45 H 3.461001 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649066 4.727847 5.433581 5.217391 47 H 4.007874 4.724281 5.633885 5.957075 5.405068 48 H 2.671966 3.194757 3.927377 4.236565 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466841 0.000000 33 H 3.108909 4.161389 0.000000 34 H 4.434594 5.023622 4.981159 0.000000 35 H 2.827906 7.126655 4.780197 3.483849 0.000000 36 H 7.860914 8.795519 8.574466 5.230534 5.211482 37 H 9.129058 8.393121 9.261686 5.632879 6.806448 38 H 11.022799 9.123225 10.880930 7.017995 8.931544 39 H 9.437731 7.382179 9.493414 5.012829 8.081814 40 H 7.130764 6.479332 7.590643 2.756812 5.632943 41 H 3.363415 5.279293 4.251868 3.182749 4.521277 42 H 3.383811 7.968632 4.847233 6.933353 6.052416 43 H 2.132497 7.987030 4.103277 6.554115 4.562708 44 H 2.800019 5.158782 2.677966 3.644746 2.561301 45 H 4.098949 4.602352 3.784048 2.559302 3.028780 46 H 4.242229 7.415053 6.258981 2.653789 3.060115 47 H 4.428843 8.596128 6.840307 3.881966 2.514161 48 H 3.069508 7.887977 5.750318 3.754777 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708596 2.455976 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950951 2.470218 0.000000 41 H 8.221484 8.815213 10.099829 7.351946 5.456927 42 H 11.091019 12.233354 13.910166 11.583260 9.503004 43 H 9.723186 11.144954 13.113462 11.541372 9.239345 44 H 6.056307 7.087365 9.032854 8.286843 6.107810 45 H 4.864603 5.513141 7.318928 6.656125 4.598746 46 H 5.799017 6.885483 8.468971 6.399563 4.061870 47 H 5.351718 6.963015 8.869600 7.555391 5.164408 48 H 6.691919 8.110868 9.929645 8.105668 5.719885 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513880 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490847 6.387300 6.050755 4.763303 4.411551 47 H 4.893548 6.870186 5.983266 4.909138 4.829106 48 H 3.557943 5.131628 4.544971 4.417829 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520416168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000007 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000191 0.000000694 0.000000317 2 9 0.000000400 0.000001123 0.000000647 3 9 -0.000000194 0.000000351 -0.000000186 4 8 -0.000000012 -0.000000188 -0.000000146 5 7 0.000000777 0.000000024 0.000000442 6 7 0.000000797 -0.000000624 0.000000293 7 7 0.000000984 -0.000000251 0.000000640 8 7 -0.000000364 0.000000242 -0.000000295 9 7 -0.000000462 -0.000002081 -0.000001148 10 6 0.000000944 -0.000000959 0.000000117 11 6 0.000000682 -0.000000412 0.000000408 12 6 0.000000571 0.000000167 0.000000340 13 6 -0.000000166 0.000000278 0.000000196 14 6 -0.000000069 0.000000854 0.000000162 15 6 -0.000000773 0.000000822 -0.000000052 16 6 0.000000275 0.000000256 0.000000132 17 6 -0.000000060 0.000000280 -0.000000046 18 6 -0.000000234 -0.000000167 0.000000158 19 6 -0.000000474 -0.000001805 -0.000000946 20 6 -0.000000249 -0.000000459 -0.000000467 21 6 -0.000000118 -0.000000710 -0.000000268 22 6 -0.000000241 -0.000001053 -0.000000539 23 6 -0.000000255 -0.000001366 -0.000000731 24 6 -0.000000509 -0.000001146 -0.000000807 25 6 -0.000000354 -0.000000747 -0.000000589 26 6 0.000000028 0.000000624 0.000000195 27 6 -0.000000089 0.000000356 0.000000033 28 6 -0.000000432 0.000000656 0.000000290 29 6 0.000000030 0.000000960 0.000000252 30 6 0.000000149 0.000001128 0.000000593 31 6 0.000000160 0.000000940 0.000000444 32 1 0.000001018 -0.000001129 0.000000206 33 1 0.000000972 0.000000242 0.000000696 34 1 -0.000000193 -0.000000122 -0.000000152 35 1 0.000000002 0.000000980 0.000000389 36 1 -0.000000061 0.000000265 0.000000068 37 1 0.000000080 -0.000000538 -0.000000134 38 1 -0.000000081 -0.000001226 -0.000000500 39 1 -0.000000626 -0.000001350 -0.000000969 40 1 -0.000000496 -0.000000645 -0.000000561 41 1 -0.000000317 0.000000105 -0.000000176 42 1 -0.000000069 0.000001104 0.000000408 43 1 0.000000260 0.000001429 0.000000749 44 1 0.000000626 0.000000440 0.000000524 45 1 0.000000409 0.000000084 0.000000367 46 1 -0.000000705 0.000000545 -0.000000244 47 1 -0.000000724 0.000001049 -0.000000080 48 1 -0.000000643 0.000000977 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000055 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= 8.64D-12 DEPred=-3.03D-11 R=-2.86D-01 Trust test=-2.86D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.16455637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818105D-03 Quartic linear search produced a step of -0.65005. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 0.00000 -0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 -0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 -0.00000 0.00000 2.09438 A59 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 -0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 -0.00000 0.00000 2.08385 A65 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A66 2.10602 0.00000 -0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 -0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 -0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 -0.00000 0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 0.00000 2.14054 A75 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 -0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 -0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 0.00000 2.12244 A80 2.08143 -0.00000 -0.00000 0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 0.00000 -0.00000 2.07798 A82 2.05366 -0.00000 -0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 -0.00000 0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 -0.00000 0.00000 -0.00000 -3.11455 D5 1.27112 -0.00000 -0.00001 -0.00000 -0.00001 1.27111 D6 -0.83631 0.00000 -0.00001 -0.00000 -0.00001 -0.83632 D7 -2.93514 -0.00000 -0.00001 -0.00000 -0.00001 -2.93515 D8 0.00094 0.00000 -0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 -0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 -0.00000 0.00000 -3.13401 D12 -3.11614 -0.00000 -0.00000 -0.00000 -0.00001 -3.11614 D13 0.03453 0.00000 -0.00000 -0.00000 -0.00000 0.03452 D14 -1.55922 0.00000 0.00002 0.00000 0.00003 -1.55920 D15 2.58161 0.00000 0.00002 0.00000 0.00003 2.58164 D16 0.54199 0.00000 0.00002 0.00000 0.00003 0.54202 D17 1.55270 0.00000 0.00002 0.00001 0.00003 1.55273 D18 -0.58965 0.00000 0.00003 0.00001 0.00003 -0.58962 D19 -2.62927 0.00000 0.00003 0.00001 0.00004 -2.62924 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 -0.00000 -0.00000 0.00000 0.00000 -3.13512 D24 0.00131 0.00000 0.00000 -0.00000 0.00000 0.00131 D25 3.13342 0.00000 -0.00000 0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 -0.00000 0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.398503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926414 6.673670 2 9 0 -1.989180 10.819264 2.821696 3 9 0 2.367808 9.375951 -0.054688 4 8 0 1.084455 8.418367 4.470079 5 7 0 1.125839 11.197550 5.089220 6 7 0 2.143375 10.918519 5.935398 7 7 0 2.702017 12.623220 4.566710 8 7 0 -0.492369 7.381520 6.489991 9 7 0 3.769350 4.254707 11.990060 10 6 0 3.060325 11.796702 5.583414 11 6 0 1.480094 12.213178 4.284133 12 6 0 -0.101804 10.427950 5.115953 13 6 0 -0.055073 9.191351 4.179761 14 6 0 -1.351212 8.339299 4.373917 15 6 0 -1.369028 7.117982 3.443993 16 6 0 -1.478383 7.879589 5.803378 17 6 0 -2.193872 7.228635 8.034170 18 6 0 -0.874555 7.012707 7.765494 19 6 0 2.985410 4.722497 11.278585 20 6 0 0.121002 6.429782 8.682259 21 6 0 -0.114491 6.371292 10.060172 22 6 0 0.818201 5.809985 10.914140 23 6 0 2.013890 5.301827 10.397226 24 6 0 2.264423 5.361871 9.023749 25 6 0 1.322478 5.922354 8.177966 26 6 0 0.069886 9.649340 2.730047 27 6 0 1.179052 9.294853 1.966309 28 6 0 1.283540 9.734256 0.658467 29 6 0 0.320780 10.524758 0.057939 30 6 0 -0.791017 10.885648 0.808399 31 6 0 -0.892830 10.445733 2.114724 32 1 0 4.018920 11.848089 6.080552 33 1 0 0.824945 12.618506 3.526705 34 1 0 0.912618 7.973314 5.323015 35 1 0 -2.207693 8.974846 4.140726 36 1 0 -2.744141 7.002830 8.934776 37 1 0 -1.027592 6.782032 10.475289 38 1 0 0.628851 5.770750 11.980386 39 1 0 3.191702 4.967702 8.624585 40 1 0 1.511245 5.963539 7.112519 41 1 0 1.954037 8.677380 2.399040 42 1 0 0.441163 10.847256 -0.969010 43 1 0 -1.579460 11.502621 0.394530 44 1 0 -0.929752 11.081034 4.841471 45 1 0 -0.239937 10.104685 6.146947 46 1 0 -0.486934 6.499187 3.616891 47 1 0 -2.260041 6.514191 3.627458 48 1 0 -1.377317 7.427945 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799737 0.000000 5 N 5.482064 3.871448 5.596472 2.847614 0.000000 6 N 5.977217 5.175230 6.189589 3.085325 1.352499 7 N 7.665694 5.320401 5.658072 4.506289 2.188582 8 N 2.551362 5.245466 7.415604 2.764321 4.375253 9 N 9.342021 12.661476 13.163108 9.005267 10.139665 10 C 7.254668 5.837805 6.174772 4.068995 2.084573 11 C 6.630356 4.014671 5.259588 3.819908 1.343564 12 C 4.117909 2.996487 5.825909 2.421320 1.449174 13 C 4.045203 2.869706 4.882108 1.407236 2.499301 14 C 2.847115 2.994431 5.875227 2.438847 3.849291 15 C 3.697763 3.804120 5.594920 2.960310 5.057075 16 C 1.734565 4.218178 7.165836 2.938725 4.277950 17 C 1.718386 6.332804 9.531501 4.986546 5.953612 18 C 2.540037 6.338249 8.789373 4.083303 5.355084 19 C 8.187407 11.551454 12.266994 7.976768 9.148363 20 C 3.984808 7.620146 9.490116 4.756593 6.054027 21 C 4.699680 8.700256 10.839750 6.072654 7.038576 22 C 6.072287 9.922798 11.637551 6.957045 7.940415 23 C 6.758193 10.190944 11.223469 6.760750 7.982676 24 C 6.291556 9.292025 9.926809 5.609848 7.129659 25 C 4.977351 7.977244 8.988695 4.476065 6.116102 26 C 5.273593 2.369995 3.620765 2.360584 3.012920 27 C 6.427573 3.618454 2.346091 2.654439 3.657275 28 C 7.590285 4.070320 1.346332 4.037275 4.668798 29 C 7.835931 3.614001 2.350057 4.948441 5.139510 30 C 6.923998 2.343793 3.605867 4.797163 4.700750 31 C 5.610638 1.356952 4.059869 3.683418 3.672585 32 H 8.042975 6.912011 6.817537 4.792463 3.126637 33 H 6.810446 3.413739 5.071584 4.312594 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239726 35 H 2.847547 2.278040 6.220739 3.355054 4.117340 36 H 2.453638 7.246025 10.610098 6.049414 6.881912 37 H 4.423387 8.706398 11.363871 6.572738 7.289979 38 H 6.768909 10.780686 12.683235 7.976350 8.785518 39 H 7.115220 9.734261 9.769403 5.797197 7.455039 40 H 4.919306 7.364930 7.984179 3.631916 5.624691 41 H 6.569800 4.507247 2.584567 2.261076 3.778126 42 H 8.867534 4.502978 2.590885 5.991412 6.106852 43 H 7.360232 2.554600 4.506157 5.763608 5.426954 44 H 4.183809 2.295736 6.144394 3.359279 2.073743 45 H 3.538328 3.824626 6.766954 2.722052 2.044135 46 H 4.193653 4.642429 5.468621 2.623060 5.181062 47 H 3.433566 4.388197 6.569996 3.939740 5.961106 48 H 4.592870 3.472053 4.882122 3.366871 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432615 0.000000 9 N 9.149269 11.237319 7.628235 0.000000 10 C 1.317533 1.358382 5.739107 9.921165 0.000000 11 C 2.200627 1.319500 5.665805 11.311908 2.087752 12 C 2.439872 3.603095 3.364708 10.017390 3.477220 13 C 3.301295 4.419163 2.967134 9.999872 4.296952 14 C 4.615489 5.900663 2.476433 10.045381 5.733949 15 C 5.743532 6.938412 3.180580 10.374803 6.788719 16 C 4.729657 6.442603 1.300667 8.885578 5.999335 17 C 6.068921 8.068120 2.302819 7.749408 7.381059 18 C 5.264269 7.382543 1.381664 6.857068 6.567447 19 C 8.224923 10.370680 6.488141 1.157405 9.082123 20 C 5.637731 7.871344 2.467401 5.383580 6.859030 21 C 6.541330 8.786208 3.729550 4.825828 7.717247 22 C 7.255418 9.500463 4.874465 3.505107 8.323734 23 C 7.174393 9.384627 5.086545 2.591374 8.151762 24 C 6.358373 8.531346 4.254270 3.505655 7.340056 25 C 5.537567 7.736013 2.876124 4.827038 6.652802 26 C 4.022989 4.375547 4.426773 11.337369 4.657852 27 C 4.395438 4.489937 5.188275 11.514700 4.783501 28 C 5.476111 5.062861 6.534210 12.830032 5.627233 29 C 6.166152 5.513879 7.205030 13.913364 6.297128 30 C 5.907441 5.417135 6.681960 13.776642 6.201905 31 C 4.903021 4.865862 5.356559 12.553365 5.429950 32 H 2.098294 2.150995 6.361573 9.625176 1.081061 33 H 3.229553 2.145934 6.159741 12.257693 3.146797 34 H 3.250233 5.039403 1.919906 8.150978 4.393035 35 H 5.092200 6.131668 3.316636 10.936946 6.147864 36 H 6.943825 8.962668 3.345273 7.701461 8.240428 37 H 6.912031 9.107182 4.065519 5.629614 8.111006 38 H 8.083019 10.306161 5.830622 3.487293 9.118411 39 H 6.613845 8.678312 4.894424 3.488332 7.476712 40 H 5.131962 7.228446 2.532327 5.639996 6.226042 41 H 4.190988 4.563762 4.939640 10.716486 4.592851 42 H 7.111502 6.237765 8.277651 14.915631 7.120093 43 H 6.700887 6.082259 7.437734 14.683267 6.966965 44 H 3.266067 3.955197 4.073736 10.944524 4.121088 45 H 2.527303 4.182735 2.756271 9.189047 3.751296 46 H 5.641320 6.969602 3.005535 9.657308 6.671875 47 H 6.641895 7.926188 3.474337 10.554238 7.748353 48 H 6.090513 6.952428 4.187093 11.338875 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799094 2.544426 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976855 2.526393 1.506938 2.481673 17 C 7.239232 4.809195 4.825266 3.916772 4.665012 18 C 6.686490 4.391024 4.274988 3.672852 4.350972 19 C 10.358506 8.947687 8.922360 8.919753 9.277948 20 C 7.391774 5.362232 5.284862 4.937153 5.489376 21 C 8.368570 6.395462 6.521925 6.142966 6.775341 22 C 9.240995 7.469336 7.586047 7.340184 7.892904 23 C 9.242382 7.658011 7.620097 7.538594 7.942922 24 C 8.367768 6.821660 6.596151 6.599912 6.886187 25 C 7.400084 5.630710 5.345057 5.240327 5.575323 26 C 3.313176 2.515603 1.525463 2.537329 2.997994 27 C 3.738925 3.583959 2.536365 3.621035 3.662654 28 C 4.396492 4.719065 3.806066 4.763653 4.651899 29 C 4.696328 5.076560 4.348408 5.118541 5.091850 30 C 4.359015 4.386288 3.844260 4.417084 4.634194 31 C 3.668919 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464035 5.221942 6.637961 7.639067 33 H 1.080374 2.860614 3.598097 4.874940 5.922510 34 H 4.402018 2.664051 1.930562 2.481866 3.077048 35 H 4.909902 2.738129 2.163833 1.091722 2.153309 36 H 8.162130 5.770338 5.884801 4.952558 5.661528 37 H 8.609079 6.547693 6.810601 6.305280 7.047593 38 H 10.072825 8.327293 8.545059 8.269007 8.869981 39 H 8.617776 7.278186 6.938100 7.076293 7.229281 40 H 6.859936 5.149676 4.633918 4.619290 4.804872 41 H 4.034857 3.830483 2.733433 3.865115 3.816598 42 H 5.526359 6.123513 5.431216 6.168414 6.054657 43 H 4.999478 5.062630 4.689744 5.088637 5.344957 44 H 2.720245 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737728 4.183444 46 H 6.079811 4.222640 2.784075 2.169349 1.091280 47 H 6.848233 4.710745 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288419 6.767348 27 C 4.877297 7.243260 6.561710 10.530331 7.377811 28 C 6.126835 8.530623 7.910375 11.865959 8.755129 29 C 6.576015 8.989337 8.553931 12.910050 9.549222 30 C 5.870151 8.219094 7.962902 12.722839 9.093085 31 C 4.531460 6.861652 6.611898 11.479221 7.764550 32 H 6.785732 7.984658 7.082799 8.880413 7.163846 33 H 5.739851 7.647301 7.230534 11.274139 8.085517 34 H 2.440577 4.189891 3.175288 7.094582 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022163 2.686852 4.590147 2.148079 41 H 4.899745 7.145538 6.290541 9.775027 6.920301 42 H 7.639172 10.054605 9.629457 13.928010 10.619020 43 H 6.510930 8.775452 8.659522 13.611421 9.864671 44 H 3.387552 5.160650 5.010413 9.858799 6.122898 45 H 2.569599 3.956151 3.547219 8.105832 4.479173 46 H 2.769332 4.791459 4.198197 8.597404 5.102191 47 H 2.685131 4.464742 4.392201 9.447998 5.588158 48 H 3.436934 5.698750 5.407208 10.257783 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070832 9.025833 7.925217 6.718573 27 C 8.702361 9.609277 9.365980 8.151923 7.069583 28 C 10.082464 10.990690 10.724890 9.489880 8.430598 29 C 10.839069 11.846249 11.706686 10.527056 9.387245 30 C 10.316608 11.422694 11.445181 10.360492 9.132998 31 C 8.963092 10.091952 10.173919 9.140488 7.882350 32 H 7.932072 8.370596 8.093662 7.335645 6.839903 33 H 9.088257 10.046402 10.107000 9.216742 8.168244 34 H 5.105104 5.995797 5.839286 4.726779 3.539091 35 H 6.797046 8.065452 8.393845 7.543031 6.170828 36 H 2.929234 4.246297 5.260326 5.271278 4.275228 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056435 8.681528 7.414561 6.433120 42 H 11.915783 12.912224 12.744277 11.544218 10.425860 43 H 11.040893 12.199061 12.305119 11.267106 10.007122 44 H 7.076804 8.229009 8.539945 7.771938 6.543447 45 H 5.409925 6.503094 6.797945 6.086221 4.904902 46 H 6.455303 7.445013 7.325349 6.172322 4.940659 47 H 6.782597 7.941487 8.097288 7.135725 5.821669 48 H 7.837347 8.942430 8.944961 7.838038 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626299 5.613453 6.430366 7.190224 7.201207 33 H 3.165553 3.688753 4.093409 4.082928 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037393 4.989142 5.046242 4.094208 36 H 7.308996 8.318915 9.601052 10.029754 9.215691 37 H 8.331547 9.142554 10.508423 11.151112 10.504494 38 H 10.046127 10.630323 12.013486 12.839013 12.368973 39 H 8.149175 8.191926 9.477350 10.607097 10.581914 40 H 5.904973 6.139339 7.478298 8.484635 8.322830 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987988 4.920365 4.975485 4.040185 45 H 3.461002 4.488551 5.708031 6.129183 5.423439 46 H 3.319639 3.649066 4.727845 5.433578 5.217387 47 H 4.007876 4.724284 5.633888 5.957076 5.405068 48 H 2.671968 3.194762 3.927381 4.236565 3.850387 31 32 33 34 35 31 C 0.000000 32 H 6.466814 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023630 4.981188 0.000000 35 H 2.827907 7.126651 4.780186 3.483850 0.000000 36 H 7.860918 8.795574 8.574463 5.230539 5.211481 37 H 9.129069 8.393207 9.261703 5.632894 6.806450 38 H 11.022806 9.123303 10.880944 7.018006 8.931544 39 H 9.437717 7.382148 9.493404 5.012813 8.081811 40 H 7.130749 6.479299 7.590629 2.756787 5.632941 41 H 3.363415 5.279268 4.251935 3.182750 4.521279 42 H 3.383811 7.968585 4.847275 6.933354 6.052418 43 H 2.132497 7.986993 4.103277 6.554115 4.562709 44 H 2.800021 5.158784 2.677946 3.644740 2.561289 45 H 4.098951 4.602362 3.784038 2.559295 3.028782 46 H 4.242226 7.415058 6.259011 2.653799 3.060115 47 H 4.428843 8.596132 6.840318 3.881973 2.514162 48 H 3.069506 7.887971 5.750341 3.754786 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744370 4.292300 4.950951 2.470217 0.000000 41 H 8.221487 8.815229 10.099843 7.351935 5.456912 42 H 11.091021 12.233367 13.910177 11.583251 9.502993 43 H 9.723189 11.144964 13.113468 11.541359 9.239332 44 H 6.056310 7.087375 9.032854 8.286806 6.107771 45 H 4.864620 5.513163 7.318934 6.656082 4.598701 46 H 5.799012 6.885487 8.468981 6.399594 4.061902 47 H 5.351705 6.963007 8.869601 7.555422 5.164442 48 H 6.691912 8.110869 9.929652 8.105692 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974593 4.513883 0.000000 45 H 4.571382 7.186944 6.069501 1.770132 0.000000 46 H 3.490849 6.387297 6.050750 4.763297 4.411553 47 H 4.893552 6.870187 5.983264 4.909129 4.829108 48 H 3.557950 5.131628 4.544967 4.417823 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515477599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000009 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000007 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2616 2498. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000715 0.000000287 2 9 0.000000357 0.000001133 0.000000675 3 9 -0.000000334 0.000000377 -0.000000114 4 8 -0.000000070 -0.000000044 -0.000000128 5 7 0.000000642 0.000000017 0.000000362 6 7 0.000000826 -0.000000627 0.000000398 7 7 0.000000963 -0.000000565 0.000000447 8 7 -0.000000207 0.000000105 -0.000000142 9 7 -0.000000395 -0.000002108 -0.000001044 10 6 0.000000922 -0.000000776 0.000000225 11 6 0.000000934 -0.000000118 0.000000454 12 6 0.000000441 0.000000123 0.000000340 13 6 -0.000000010 0.000000324 0.000000181 14 6 -0.000000117 0.000000730 0.000000184 15 6 -0.000000647 0.000000840 -0.000000052 16 6 -0.000000055 0.000000403 0.000000108 17 6 -0.000000103 0.000000201 -0.000000015 18 6 -0.000000217 -0.000000071 -0.000000054 19 6 -0.000000664 -0.000001656 -0.000001199 20 6 -0.000000253 -0.000000505 -0.000000383 21 6 -0.000000098 -0.000000696 -0.000000260 22 6 -0.000000044 -0.000001167 -0.000000576 23 6 -0.000000276 -0.000001370 -0.000000642 24 6 -0.000000510 -0.000001131 -0.000000659 25 6 -0.000000343 -0.000000812 -0.000000593 26 6 -0.000000024 0.000000570 0.000000221 27 6 -0.000000129 0.000000348 0.000000006 28 6 -0.000000281 0.000000623 0.000000149 29 6 -0.000000006 0.000000955 0.000000338 30 6 0.000000182 0.000001150 0.000000544 31 6 0.000000170 0.000000945 0.000000429 32 1 0.000001001 -0.000001150 0.000000183 33 1 0.000000961 0.000000203 0.000000704 34 1 -0.000000199 -0.000000144 -0.000000172 35 1 -0.000000027 0.000000934 0.000000356 36 1 -0.000000045 0.000000236 0.000000068 37 1 0.000000044 -0.000000517 -0.000000158 38 1 -0.000000081 -0.000001222 -0.000000538 39 1 -0.000000642 -0.000001329 -0.000000961 40 1 -0.000000521 -0.000000615 -0.000000580 41 1 -0.000000307 0.000000080 -0.000000156 42 1 -0.000000060 0.000001105 0.000000413 43 1 0.000000273 0.000001438 0.000000749 44 1 0.000000656 0.000000480 0.000000609 45 1 0.000000493 -0.000000002 0.000000350 46 1 -0.000000741 0.000000546 -0.000000257 47 1 -0.000000747 0.000001046 -0.000000079 48 1 -0.000000637 0.000001002 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000052 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= 2.41D-11 DEPred=-1.40D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.69760383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.450686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978102 7.926371 6.673651 2 9 0 -1.989174 10.819285 2.821712 3 9 0 2.367785 9.375947 -0.054703 4 8 0 1.084449 8.418352 4.470066 5 7 0 1.125854 11.197526 5.089231 6 7 0 2.143385 10.918483 5.935410 7 7 0 2.702051 12.623177 4.566723 8 7 0 -0.492372 7.381521 6.489987 9 7 0 3.769369 4.254782 11.990081 10 6 0 3.060347 11.796654 5.583427 11 6 0 1.480123 12.213150 4.284144 12 6 0 -0.101796 10.427938 5.115957 13 6 0 -0.055076 9.191345 4.179757 14 6 0 -1.351219 8.339300 4.373913 15 6 0 -1.369047 7.117989 3.443980 16 6 0 -1.478388 7.879579 5.803370 17 6 0 -2.193884 7.228595 8.034152 18 6 0 -0.874562 7.012693 7.765485 19 6 0 2.985424 4.722554 11.278600 20 6 0 0.121000 6.429783 8.682255 21 6 0 -0.114505 6.371280 10.060166 22 6 0 0.818192 5.809991 10.914140 23 6 0 2.013898 5.301864 10.397235 24 6 0 2.264442 5.361920 9.023760 25 6 0 1.322492 5.922385 8.177971 26 6 0 0.069881 9.649342 2.730046 27 6 0 1.179039 9.294849 1.966299 28 6 0 1.283525 9.734260 0.658460 29 6 0 0.320771 10.524777 0.057942 30 6 0 -0.791019 10.885672 0.808410 31 6 0 -0.892830 10.445749 2.114733 32 1 0 4.018942 11.848028 6.080566 33 1 0 0.824981 12.618487 3.526715 34 1 0 0.912614 7.973303 5.323005 35 1 0 -2.207697 8.974855 4.140730 36 1 0 -2.744156 7.002776 8.934752 37 1 0 -1.027618 6.781998 10.475277 38 1 0 0.628833 5.770748 11.980384 39 1 0 3.191735 4.967774 8.624603 40 1 0 1.511269 5.963579 7.112526 41 1 0 1.954020 8.677365 2.399022 42 1 0 0.441152 10.847280 -0.969006 43 1 0 -1.579458 11.502657 0.394550 44 1 0 -0.929738 11.081031 4.841478 45 1 0 -0.239935 10.104667 6.146949 46 1 0 -0.486955 6.499189 3.616870 47 1 0 -2.260062 6.514201 3.627446 48 1 0 -1.377340 7.427958 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917760 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647812 4.234231 4.799737 0.000000 5 N 5.482089 3.871448 5.596481 2.847612 0.000000 6 N 5.977237 5.175230 6.189607 3.085326 1.352499 7 N 7.665720 5.320403 5.658075 4.506277 2.188582 8 N 2.551362 5.245463 7.415606 2.764320 4.375234 9 N 9.342021 12.661458 13.163115 9.005261 10.139606 10 C 7.254691 5.837806 6.174785 4.068989 2.084573 11 C 6.630384 4.014672 5.259587 3.819898 1.343563 12 C 4.117934 2.996483 5.825912 2.421320 1.449174 13 C 4.045213 2.869706 4.882109 1.407237 2.499301 14 C 2.847114 2.994435 5.875225 2.438847 3.849290 15 C 3.697744 3.804125 5.594916 2.960311 5.057075 16 C 1.734566 4.218182 7.165835 2.938726 4.277949 17 C 1.718386 6.332811 9.531502 4.986552 5.953624 18 C 2.540037 6.338249 8.789376 4.083306 5.355076 19 C 8.187407 11.551438 12.267001 7.976764 9.148309 20 C 3.984808 7.620140 9.490120 4.756593 6.054002 21 C 4.699679 8.700250 10.839759 6.072661 7.038561 22 C 6.072286 9.922788 11.637560 6.957049 7.940388 23 C 6.758194 10.190931 11.223476 6.760747 7.982629 24 C 6.291557 9.292012 9.926812 5.609839 7.129601 25 C 4.977353 7.977235 8.988696 4.476056 6.116053 26 C 5.273600 2.369995 3.620765 2.360584 3.012923 27 C 6.427575 3.618454 2.346091 2.654439 3.657282 28 C 7.590287 4.070319 1.346332 4.037275 4.668805 29 C 7.835935 3.614001 2.350056 4.948441 5.139515 30 C 6.924005 2.343793 3.605867 4.797163 4.700753 31 C 5.610647 1.356952 4.059869 3.683418 3.672587 32 H 8.042995 6.912012 6.817553 4.792457 3.126637 33 H 6.810477 3.413741 5.071574 4.312583 2.133333 34 H 4.118752 4.772469 5.744970 0.977292 3.239713 35 H 2.847548 2.278044 6.220738 3.355054 4.117340 36 H 2.453638 7.246034 10.610099 6.049421 6.881929 37 H 4.423385 8.706396 11.363882 6.572749 7.289981 38 H 6.768908 10.780676 12.683247 7.976357 8.785497 39 H 7.115223 9.734246 9.769403 5.797182 7.454967 40 H 4.919311 7.364922 7.984176 3.631898 5.624631 41 H 6.569800 4.507247 2.584567 2.261077 3.778134 42 H 8.867537 4.502978 2.590885 5.991413 6.106858 43 H 7.360241 2.554600 4.506157 5.763608 5.426955 44 H 4.183842 2.295729 6.144393 3.359279 2.073743 45 H 3.538354 3.824620 6.766958 2.722056 2.044135 46 H 4.193635 4.642432 5.468614 2.623059 5.181059 47 H 3.433536 4.388204 6.569991 3.939740 5.961105 48 H 4.592854 3.472059 4.882119 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445770 6.432592 0.000000 9 N 9.149196 11.237235 7.628235 0.000000 10 C 1.317533 1.358382 5.739082 9.921077 0.000000 11 C 2.200627 1.319500 5.665785 11.311841 2.087752 12 C 2.439873 3.603095 3.364694 10.017353 3.477220 13 C 3.301296 4.419158 2.967129 9.999860 4.296950 14 C 4.615487 5.900659 2.476435 10.045384 5.733946 15 C 5.743532 6.938407 3.180592 10.374831 6.788716 16 C 4.729653 6.442599 1.300666 8.885578 5.999330 17 C 6.068929 8.068132 2.302819 7.749408 7.381067 18 C 5.264255 7.382531 1.381665 6.857068 6.567432 19 C 8.224855 10.370604 6.488142 1.157405 9.082043 20 C 5.637697 7.871312 2.467402 5.383580 6.858994 21 C 6.541310 8.786188 3.729550 4.825828 7.717224 22 C 7.255383 9.500427 4.874465 3.505106 8.323694 23 C 7.174333 9.384564 5.086546 2.591373 8.151693 24 C 6.358298 8.531268 4.254271 3.505655 7.339970 25 C 5.537503 7.735949 2.876126 4.827037 6.652731 26 C 4.022997 4.375545 4.426771 11.337361 4.657855 27 C 4.395452 4.489937 5.188275 11.514699 4.783509 28 C 5.476126 5.062863 6.534210 12.830033 5.627243 29 C 6.166163 5.513881 7.205031 13.913361 6.297137 30 C 5.907447 5.417137 6.681960 13.776633 6.201910 31 C 4.903025 4.865863 5.356558 12.553353 5.429953 32 H 2.098294 2.150995 6.361546 9.625074 1.081061 33 H 3.229553 2.145934 6.159725 12.257632 3.146797 34 H 3.250219 5.039382 1.919906 8.150972 4.393016 35 H 5.092198 6.131668 3.316634 10.936942 6.147862 36 H 6.943837 8.962687 3.345273 7.701461 8.240443 37 H 6.912030 9.107184 4.065519 5.629613 8.111007 38 H 8.082992 10.306133 5.830622 3.487293 9.118381 39 H 6.613753 8.678212 4.894425 3.488332 7.476604 40 H 5.131886 7.228369 2.532329 5.639995 6.225958 41 H 4.191004 4.563761 4.939640 10.716490 4.592860 42 H 7.111514 6.237769 8.277652 14.915629 7.120103 43 H 6.700892 6.082262 7.437733 14.683255 6.966969 44 H 3.266067 3.955198 4.073726 10.944487 4.121089 45 H 2.527303 4.182736 2.756252 9.189008 3.751298 46 H 5.641319 6.969592 3.005552 9.657345 6.671868 47 H 6.641893 7.926184 3.474351 10.554273 7.748349 48 H 6.090518 6.952426 4.187105 11.338904 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799091 2.544425 1.563222 0.000000 15 C 5.897823 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976857 2.526394 1.506939 2.481672 17 C 7.239246 4.809209 4.825272 3.916772 4.665004 18 C 6.686481 4.391021 4.274989 3.672853 4.350977 19 C 10.358445 8.947653 8.922349 8.919755 9.277974 20 C 7.391748 5.362216 5.284858 4.937155 5.489389 21 C 8.368555 6.395454 6.521925 6.142967 6.775350 22 C 9.240965 7.469319 7.586044 7.340185 7.892918 23 C 9.242330 7.657982 7.620089 7.538597 7.942945 24 C 8.367704 6.821624 6.596138 6.599915 6.886216 25 C 7.400031 5.630678 5.345045 5.240331 5.575349 26 C 3.313173 2.515603 1.525463 2.537328 2.997994 27 C 3.738922 3.583961 2.536365 3.621033 3.662650 28 C 4.396491 4.719067 3.806066 4.763652 4.651896 29 C 4.696327 5.076560 4.348409 5.118541 5.091851 30 C 4.359015 4.386287 3.844260 4.417086 4.634197 31 C 3.668918 3.103772 2.557281 3.122682 3.614923 32 H 3.131461 4.464036 5.221941 6.637957 7.639064 33 H 1.080374 2.860614 3.598092 4.874939 5.922506 34 H 4.402000 2.664044 1.930561 2.481869 3.077056 35 H 4.909903 2.738127 2.163832 1.091723 2.153310 36 H 8.162150 5.770355 5.884808 4.952558 5.661517 37 H 8.609083 6.547696 6.810607 6.305279 7.047595 38 H 10.072803 8.327280 8.545057 8.269007 8.869993 39 H 8.617695 7.278140 6.938082 7.076297 7.229316 40 H 6.859873 5.149638 4.633902 4.619296 4.804905 41 H 4.034853 3.830487 2.733434 3.865112 3.816591 42 H 5.526359 6.123513 5.431217 6.168414 6.054658 43 H 4.999478 5.062627 4.689744 5.088639 5.344962 44 H 2.720247 1.089659 2.184908 2.813069 4.225127 45 H 3.297627 1.089279 2.176735 2.737724 4.183441 46 H 6.079803 4.222639 2.784073 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244481 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771728 2.451988 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542409 4.933607 3.763197 2.452123 2.418947 25 C 4.161042 3.753900 2.487159 3.717370 1.398334 26 C 3.869693 6.254454 5.761904 10.288412 6.767347 27 C 4.877297 7.243263 6.561712 10.530331 7.377813 28 C 6.126835 8.530625 7.910377 11.865961 8.755132 29 C 6.576016 8.989340 8.553933 12.910048 9.549224 30 C 5.870153 8.219099 7.962904 12.722831 9.093084 31 C 4.531463 6.861658 6.611899 11.479211 7.764547 32 H 6.785726 7.984665 7.082782 8.880321 7.163807 33 H 5.739853 7.647318 7.230528 11.274085 8.085496 34 H 2.440580 4.189897 3.175292 7.094577 3.780697 35 H 2.120352 4.267124 4.331994 9.797946 5.703128 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820227 2.742027 2.723898 4.581610 2.158310 38 H 6.858794 5.066143 4.644136 2.672963 3.401452 39 H 6.184498 5.870675 4.631905 2.673275 3.401501 40 H 3.784574 4.022166 2.686854 4.590147 2.148079 41 H 4.899743 7.145540 6.290543 9.775031 6.920305 42 H 7.639173 10.054608 9.629459 13.928009 10.619022 43 H 6.510933 8.775457 8.659523 13.611411 9.864668 44 H 3.387558 5.160668 5.010413 9.858766 6.122886 45 H 2.569597 3.956166 3.547213 8.105796 4.479155 46 H 2.769332 4.791452 4.198205 8.597439 5.102211 47 H 2.685128 4.464727 4.392205 9.448030 5.588173 48 H 3.436934 5.698743 5.407213 10.257810 6.537321 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070832 9.025828 7.925209 6.718567 27 C 8.702367 9.609282 9.365981 8.151920 7.069580 28 C 10.082470 10.990696 10.724892 9.489879 8.430596 29 C 10.839072 11.846251 11.706685 10.527053 9.387243 30 C 10.316608 11.422691 11.445175 10.360486 9.132994 31 C 8.963091 10.091948 10.173911 9.140479 7.882343 32 H 7.932047 8.370551 8.093584 7.335548 6.839824 33 H 9.088245 10.046377 10.106955 9.216687 8.168199 34 H 5.105110 5.995801 5.839283 4.726770 3.539081 35 H 6.797041 8.065447 8.393842 7.543031 6.170828 36 H 2.929233 4.246296 5.260326 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867326 3.388187 2.140579 1.082823 41 H 8.263774 9.056444 8.681533 7.414560 6.433117 42 H 11.915786 12.912226 12.744277 11.544217 10.425859 43 H 11.040890 12.199055 12.305111 11.267098 10.007117 44 H 7.076797 8.228994 8.539918 7.771905 6.543421 45 H 5.409915 6.503075 6.797913 6.086181 4.904866 46 H 6.455319 7.445035 7.325380 6.172360 4.940692 47 H 6.782605 7.941503 8.097317 7.135762 5.821702 48 H 7.837356 8.942444 8.944985 7.838067 6.554919 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626304 5.613463 6.430378 7.190235 7.201214 33 H 3.165545 3.688743 4.093399 4.082920 3.606006 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762666 4.037391 4.989142 5.046243 4.094211 36 H 7.309001 8.318918 9.601054 10.029757 9.215697 37 H 8.331553 9.142563 10.508431 11.151117 10.504496 38 H 10.046128 10.630330 12.013493 12.839016 12.368971 39 H 8.149163 8.191919 9.477346 10.607092 10.581905 40 H 5.904963 6.139332 7.478294 8.484632 8.322825 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987987 4.920363 4.975481 4.040179 45 H 3.461002 4.488555 5.708033 6.129183 5.423436 46 H 3.319637 3.649060 4.727840 5.433576 5.217388 47 H 4.007876 4.724281 5.633885 5.957078 5.405073 48 H 2.671970 3.194760 3.927379 4.236567 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466818 0.000000 33 H 3.108916 4.161388 0.000000 34 H 4.434595 5.023611 4.981171 0.000000 35 H 2.827909 7.126649 4.780189 3.483852 0.000000 36 H 7.860925 8.795587 8.574486 5.230546 5.211481 37 H 9.129071 8.393207 9.261708 5.632905 6.806444 38 H 11.022803 9.123269 10.880925 7.018011 8.931538 39 H 9.437706 7.382025 9.493334 5.012798 8.081811 40 H 7.130742 6.479206 7.590575 2.756767 5.632944 41 H 3.363415 5.279278 4.251925 3.182752 4.521276 42 H 3.383811 7.968597 4.847267 6.933356 6.052420 43 H 2.132497 7.986999 4.103274 6.554116 4.562712 44 H 2.800016 5.158784 2.677948 3.644737 2.561290 45 H 4.098948 4.602363 3.784040 2.559290 3.028775 46 H 4.242227 7.415052 6.259002 2.653809 3.060115 47 H 4.428848 8.596127 6.840317 3.881980 2.514163 48 H 3.069511 7.887973 5.750339 3.754795 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282692 4.951701 4.298197 0.000000 40 H 4.744373 4.292301 4.950951 2.470216 0.000000 41 H 8.221489 8.815241 10.099854 7.351929 5.456903 42 H 11.091024 12.233372 13.910180 11.583248 9.502992 43 H 9.723195 11.144963 13.113462 11.541350 9.239328 44 H 6.056333 7.087380 9.032842 8.286765 6.107740 45 H 4.864638 5.513166 7.318920 6.656035 4.598660 46 H 5.799002 6.885494 8.469001 6.399639 4.061944 47 H 5.351687 6.963003 8.869612 7.555468 5.164485 48 H 6.691902 8.110871 9.929664 8.105728 5.719940 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974588 4.513876 0.000000 45 H 4.571388 7.186944 6.069497 1.770132 0.000000 46 H 3.490840 6.387295 6.050753 4.763297 4.411552 47 H 4.893546 6.870189 5.983271 4.909132 4.829105 48 H 3.557946 5.131630 4.544973 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724520 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521179396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000024 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2247. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2247. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1111 585. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000121 0.000000756 0.000000262 2 9 0.000000304 0.000001089 0.000000667 3 9 -0.000000435 0.000000447 0.000000003 4 8 -0.000000252 0.000000087 -0.000000105 5 7 0.000000784 -0.000000252 0.000000459 6 7 0.000000613 -0.000000618 0.000000020 7 7 0.000001097 -0.000000428 0.000000346 8 7 -0.000000045 -0.000000125 0.000000051 9 7 -0.000000473 -0.000002186 -0.000001109 10 6 0.000000827 -0.000000783 0.000000476 11 6 0.000001013 -0.000000086 0.000000508 12 6 0.000000467 0.000000282 0.000000450 13 6 0.000000283 0.000000381 0.000000118 14 6 -0.000000330 0.000000421 0.000000092 15 6 -0.000000434 0.000000855 -0.000000087 16 6 -0.000000481 0.000000579 0.000000005 17 6 -0.000000035 0.000000269 0.000000123 18 6 -0.000000146 -0.000000019 -0.000000270 19 6 -0.000000278 -0.000001745 -0.000000884 20 6 -0.000000212 -0.000000519 -0.000000296 21 6 -0.000000121 -0.000000594 -0.000000446 22 6 -0.000000196 -0.000001082 -0.000000431 23 6 -0.000000429 -0.000001351 -0.000000775 24 6 -0.000000414 -0.000001210 -0.000000868 25 6 -0.000000567 -0.000000711 -0.000000555 26 6 -0.000000012 0.000000543 0.000000261 27 6 -0.000000249 0.000000459 0.000000039 28 6 0.000000002 0.000000499 0.000000019 29 6 -0.000000125 0.000000956 0.000000435 30 6 0.000000105 0.000001147 0.000000475 31 6 0.000000222 0.000000867 0.000000533 32 1 0.000000980 -0.000001122 0.000000183 33 1 0.000000886 0.000000169 0.000000669 34 1 -0.000000167 -0.000000169 -0.000000154 35 1 -0.000000019 0.000000892 0.000000326 36 1 -0.000000047 0.000000221 0.000000067 37 1 0.000000078 -0.000000504 -0.000000190 38 1 -0.000000032 -0.000001243 -0.000000523 39 1 -0.000000674 -0.000001376 -0.000000918 40 1 -0.000000574 -0.000000614 -0.000000585 41 1 -0.000000254 0.000000083 -0.000000136 42 1 -0.000000039 0.000001111 0.000000371 43 1 0.000000292 0.000001414 0.000000725 44 1 0.000000660 0.000000446 0.000000649 45 1 0.000000568 0.000000072 0.000000309 46 1 -0.000000823 0.000000562 -0.000000284 47 1 -0.000000795 0.000001062 -0.000000057 48 1 -0.000000646 0.000001068 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002186 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000061 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= -1.09D-11 DEPred=-1.45D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.94982861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 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-3.12674 D102 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 0.00000 0.00000 -0.00000 -0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.119618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926431 6.673675 2 9 0 -1.989190 10.819255 2.821690 3 9 0 2.367810 9.375962 -0.054686 4 8 0 1.084457 8.418380 4.470083 5 7 0 1.125831 11.197554 5.089225 6 7 0 2.143350 10.918535 5.935425 7 7 0 2.702025 12.623207 4.566716 8 7 0 -0.492368 7.381516 6.489988 9 7 0 3.769348 4.254692 11.990052 10 6 0 3.060310 11.796708 5.583442 11 6 0 1.480105 12.213165 4.284124 12 6 0 -0.101814 10.427956 5.115951 13 6 0 -0.055075 9.191356 4.179760 14 6 0 -1.351210 8.339295 4.373915 15 6 0 -1.369013 7.117976 3.443995 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193866 7.228650 8.034175 18 6 0 -0.874552 7.012712 7.765494 19 6 0 2.985410 4.722486 11.278578 20 6 0 0.121004 6.429783 8.682258 21 6 0 -0.114479 6.371311 10.060173 22 6 0 0.818212 5.810000 10.914139 23 6 0 2.013890 5.301820 10.397221 24 6 0 2.264413 5.361846 9.023741 25 6 0 1.322469 5.922333 8.177960 26 6 0 0.069883 9.649343 2.730046 27 6 0 1.179052 9.294861 1.966309 28 6 0 1.283539 9.734262 0.658467 29 6 0 0.320776 10.524758 0.057936 30 6 0 -0.791025 10.885643 0.808395 31 6 0 -0.892836 10.445729 2.114720 32 1 0 4.018897 11.848099 6.080596 33 1 0 0.824971 12.618480 3.526676 34 1 0 0.912618 7.973321 5.323015 35 1 0 -2.207694 8.974836 4.140719 36 1 0 -2.744133 7.002853 8.934784 37 1 0 -1.027570 6.782069 10.475292 38 1 0 0.628871 5.770779 11.980388 39 1 0 3.191684 4.967659 8.624574 40 1 0 1.511227 5.963504 7.112511 41 1 0 1.954040 8.677393 2.399042 42 1 0 0.441158 10.847255 -0.969013 43 1 0 -1.579470 11.502612 0.394524 44 1 0 -0.929760 11.081040 4.841464 45 1 0 -0.239952 10.104692 6.146944 46 1 0 -0.486916 6.499186 3.616900 47 1 0 -2.260023 6.514180 3.627456 48 1 0 -1.377297 7.427936 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647801 4.234230 4.799738 0.000000 5 N 5.482046 3.871457 5.596474 2.847605 0.000000 6 N 5.977187 5.175239 6.189616 3.085330 1.352499 7 N 7.665676 5.320419 5.658061 4.506266 2.188582 8 N 2.551362 5.245468 7.415604 2.764323 4.375254 9 N 9.342020 12.661481 13.163108 9.005269 10.139671 10 C 7.254641 5.837819 6.174792 4.068987 2.084573 11 C 6.630345 4.014687 5.259564 3.819883 1.343564 12 C 4.117894 2.996487 5.825909 2.421318 1.449174 13 C 4.045197 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875227 2.438847 3.849291 15 C 3.697775 3.804123 5.594918 2.960308 5.057073 16 C 1.734565 4.218176 7.165836 2.938726 4.277945 17 C 1.718386 6.332798 9.531500 4.986543 5.953597 18 C 2.540037 6.338248 8.789373 4.083302 5.355077 19 C 8.187406 11.551458 12.266994 7.976770 9.148368 20 C 3.984808 7.620147 9.490115 4.756593 6.054024 21 C 4.699680 8.700252 10.839744 6.072648 7.038559 22 C 6.072287 9.922796 11.637545 6.957040 7.940403 23 C 6.758192 10.190948 11.223469 6.760752 7.982679 24 C 6.291555 9.292034 9.926815 5.609858 7.129676 25 C 4.977350 7.977252 8.988701 4.476076 6.116119 26 C 5.273588 2.369995 3.620765 2.360584 3.012923 27 C 6.427570 3.618454 2.346091 2.654439 3.657277 28 C 7.590283 4.070320 1.346331 4.037275 4.668802 29 C 7.835928 3.614001 2.350057 4.948441 5.139516 30 C 6.923993 2.343794 3.605867 4.797163 4.700758 31 C 5.610631 1.356952 4.059869 3.683418 3.672592 32 H 8.042943 6.912026 6.817569 4.792459 3.126637 33 H 6.810444 3.413755 5.071532 4.312562 2.133332 34 H 4.118741 4.772469 5.744967 0.977292 3.239722 35 H 2.847546 2.278039 6.220736 3.355054 4.117345 36 H 2.453638 7.246018 10.610097 6.049411 6.881894 37 H 4.423387 8.706389 11.363861 6.572726 7.289950 38 H 6.768910 10.780681 12.683227 7.976342 8.785498 39 H 7.115219 9.734274 9.769414 5.797213 7.455067 40 H 4.919304 7.364942 7.984191 3.631938 5.624721 41 H 6.569799 4.507247 2.584567 2.261077 3.778125 42 H 8.867531 4.502978 2.590885 5.991413 6.106859 43 H 7.360226 2.554601 4.506157 5.763608 5.426963 44 H 4.183799 2.295737 6.144391 3.359279 2.073745 45 H 3.538307 3.824624 6.766955 2.722053 2.044133 46 H 4.193663 4.642432 5.468623 2.623059 5.181057 47 H 3.433586 4.388198 6.569993 3.939739 5.961104 48 H 4.592882 3.472057 4.882117 3.366866 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432608 0.000000 9 N 9.149272 11.237311 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921159 0.000000 11 C 2.200627 1.319500 5.665802 11.311907 2.087752 12 C 2.439871 3.603095 3.364715 10.017403 3.477219 13 C 3.301300 4.419156 2.967137 9.999877 4.296953 14 C 4.615489 5.900659 2.476432 10.045379 5.733948 15 C 5.743533 6.938402 3.180572 10.374789 6.788716 16 C 4.729647 6.442594 1.300667 8.885578 5.999324 17 C 6.068891 8.068101 2.302819 7.749407 7.381029 18 C 5.264251 7.382529 1.381664 6.857067 6.567427 19 C 8.224923 10.370670 6.488141 1.157405 9.082114 20 C 5.637718 7.871332 2.467401 5.383580 6.859013 21 C 6.541298 8.786181 3.729549 4.825828 7.717210 22 C 7.255392 9.500439 4.874464 3.505106 8.323701 23 C 7.174390 9.384617 5.086545 2.591374 8.151750 24 C 6.358392 8.531351 4.254270 3.505655 7.340065 25 C 5.537584 7.736018 2.876125 4.827038 6.652811 26 C 4.023005 4.375545 4.426774 11.337373 4.657864 27 C 4.395461 4.489927 5.188276 11.514702 4.783515 28 C 5.476136 5.062856 6.534210 12.830033 5.627253 29 C 6.166175 5.513885 7.205031 13.913366 6.297151 30 C 5.907460 5.417149 6.681961 13.776646 6.201926 31 C 4.903036 4.865873 5.356561 12.553369 5.429966 32 H 2.098294 2.150995 6.361562 9.625164 1.081061 33 H 3.229553 2.145934 6.159740 12.257693 3.146797 34 H 3.250236 5.039386 1.919907 8.150981 4.393027 35 H 5.092203 6.131674 3.316637 10.936948 6.147868 36 H 6.943789 8.962647 3.345273 7.701460 8.240394 37 H 6.911981 9.107143 4.065517 5.629614 8.110953 38 H 8.082983 10.306128 5.830620 3.487292 9.118367 39 H 6.613883 8.678329 4.894425 3.488332 7.476740 40 H 5.132001 7.228465 2.532328 5.639996 6.226072 41 H 4.191010 4.563742 4.939641 10.716487 4.592860 42 H 7.111526 6.237773 8.277652 14.915633 7.120118 43 H 6.700905 6.082279 7.437735 14.683272 6.966988 44 H 3.266063 3.955203 4.073747 10.944540 4.121088 45 H 2.527293 4.182735 2.756280 9.189064 3.751290 46 H 5.641321 6.969586 3.005524 9.657288 6.671869 47 H 6.641894 7.926181 3.474330 10.554222 7.748349 48 H 6.090517 6.952419 4.187086 11.338860 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391017 1.551714 0.000000 14 C 4.799091 2.544427 1.563224 0.000000 15 C 5.897817 3.918827 2.562555 1.535152 0.000000 16 C 5.462658 2.976854 2.526393 1.506938 2.481673 17 C 7.239222 4.809186 4.825262 3.916772 4.665017 18 C 6.686483 4.391025 4.274988 3.672851 4.350968 19 C 10.358504 8.947699 8.922363 8.919751 9.277934 20 C 7.391769 5.362237 5.284863 4.937152 5.489368 21 C 8.368554 6.395457 6.521920 6.142964 6.775336 22 C 9.240981 7.469335 7.586045 7.340182 7.892897 23 C 9.242379 7.658022 7.620101 7.538592 7.942910 24 C 8.367776 6.821681 6.596160 6.599911 6.886171 25 C 7.400093 5.630730 5.345067 5.240326 5.575308 26 C 3.313166 2.515603 1.525463 2.537328 2.997994 27 C 3.738903 3.583959 2.536365 3.621035 3.662652 28 C 4.396474 4.719065 3.806066 4.763653 4.651898 29 C 4.696320 5.076560 4.348408 5.118540 5.091851 30 C 4.359018 4.386289 3.844260 4.417084 4.634196 31 C 3.668922 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221945 6.637960 7.639065 33 H 1.080374 2.860615 3.598080 4.874936 5.922496 34 H 4.402001 2.664054 1.930563 2.481863 3.077040 35 H 4.909909 2.738132 2.163833 1.091722 2.153309 36 H 8.162118 5.770327 5.884796 4.952559 5.661534 37 H 8.609054 6.547676 6.810591 6.305276 7.047593 38 H 10.072805 8.327286 8.545053 8.269004 8.869977 39 H 8.617793 7.278214 6.938114 7.076292 7.229261 40 H 6.859956 5.149707 4.633935 4.619289 4.804851 41 H 4.034828 3.830483 2.733433 3.865114 3.816594 42 H 5.526352 6.123513 5.431216 6.168413 6.054658 43 H 4.999488 5.062630 4.689744 5.088637 5.344960 44 H 2.720255 1.089659 2.184910 2.813074 4.225132 45 H 3.297629 1.089279 2.176735 2.737727 4.183442 46 H 6.079795 4.222640 2.784076 2.169350 1.091280 47 H 6.848226 4.710746 3.511995 2.171218 1.091845 48 H 5.884010 4.244479 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288422 6.767349 27 C 4.877297 7.243258 6.561710 10.530332 7.377812 28 C 6.126835 8.530622 7.910374 11.865961 8.755129 29 C 6.576014 8.989334 8.553930 12.910052 9.549223 30 C 5.870150 8.219091 7.962902 12.722842 9.093086 31 C 4.531459 6.861648 6.611897 11.479224 7.764551 32 H 6.785719 7.984622 7.082774 8.880398 7.163823 33 H 5.739850 7.647299 7.230532 11.274139 8.085516 34 H 2.440575 4.189888 3.175287 7.094584 3.780698 35 H 2.120352 4.267125 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784570 4.022160 2.686850 4.590148 2.148078 41 H 4.899745 7.145537 6.290540 9.775028 6.920301 42 H 7.639171 10.054603 9.629456 13.928011 10.619020 43 H 6.510929 8.775449 8.659521 13.611424 9.864672 44 H 3.387556 5.160646 5.010418 9.858813 6.122907 45 H 2.569595 3.956139 3.547219 8.105848 4.479181 46 H 2.769332 4.791463 4.198191 8.597385 5.102180 47 H 2.685133 4.464752 4.392200 9.447984 5.588151 48 H 3.436934 5.698755 5.407205 10.257769 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070829 9.025835 7.925225 6.718582 27 C 8.702356 9.609273 9.365981 8.151930 7.069591 28 C 10.082459 10.990686 10.724891 9.489887 8.430604 29 C 10.839064 11.846246 11.706687 10.527062 9.387251 30 C 10.316604 11.422691 11.445183 10.360500 9.133005 31 C 8.963088 10.091950 10.173922 9.140496 7.882358 32 H 7.932026 8.370553 8.093644 7.335653 6.839910 33 H 9.088249 10.046396 10.106999 9.216749 8.168251 34 H 5.105099 5.995794 5.839288 4.726788 3.539101 35 H 6.797046 8.065453 8.393846 7.543033 6.170830 36 H 2.929237 4.246298 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263759 9.056430 8.681529 7.414568 6.433127 42 H 11.915778 12.912220 12.744278 11.544224 10.425866 43 H 11.040889 12.199059 12.305122 11.267113 10.007129 44 H 7.076804 8.229013 8.539959 7.771960 6.543469 45 H 5.409921 6.503095 6.797959 6.086246 4.904927 46 H 6.455295 7.445002 7.325331 6.172300 4.940638 47 H 6.782597 7.941483 8.097276 7.135705 5.821650 48 H 7.837342 8.942422 8.944948 7.838021 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626315 5.613475 6.430395 7.190255 7.201234 33 H 3.165526 3.688708 4.093364 4.082896 3.605998 34 H 3.200428 3.617310 4.999650 5.880575 5.636117 35 H 2.762665 4.037390 4.989140 5.046239 4.094206 36 H 7.308992 8.318913 9.601050 10.029751 9.215687 37 H 8.331537 9.142544 10.508413 11.151102 10.504484 38 H 10.046121 10.630316 12.013479 12.839006 12.368968 39 H 8.149188 8.191938 9.477361 10.607108 10.581926 40 H 5.904988 6.139354 7.478311 8.484647 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987987 4.920363 4.975482 4.040183 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319642 3.649068 4.727849 5.433582 5.217392 47 H 4.007874 4.724281 5.633885 5.957074 5.405067 48 H 2.671966 3.194756 3.927377 4.236564 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466834 0.000000 33 H 3.108911 4.161388 0.000000 34 H 4.434594 5.023625 4.981167 0.000000 35 H 2.827905 7.126655 4.780194 3.483849 0.000000 36 H 7.860913 8.795531 8.574462 5.230536 5.211482 37 H 9.129059 8.393143 9.261689 5.632883 6.806449 38 H 11.022801 9.123247 10.880933 7.017999 8.931545 39 H 9.437730 7.382179 9.493416 5.012827 8.081813 40 H 7.130762 6.479330 7.590643 2.756808 5.632942 41 H 3.363415 5.279286 4.251885 3.182749 4.521277 42 H 3.383811 7.968619 4.847244 6.933353 6.052415 43 H 2.132497 7.987020 4.103277 6.554115 4.562707 44 H 2.800020 5.158782 2.677961 3.644745 2.561299 45 H 4.098950 4.602354 3.784045 2.559300 3.028783 46 H 4.242230 7.415054 6.258990 2.653789 3.060115 47 H 4.428843 8.596129 6.840309 3.881966 2.514160 48 H 3.069508 7.887974 5.750323 3.754776 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292300 4.950951 2.470218 0.000000 41 H 8.221486 8.815218 10.099835 7.351947 5.456928 42 H 11.091019 12.233357 13.910170 11.583261 9.503004 43 H 9.723184 11.144955 13.113463 11.541371 9.239344 44 H 6.056304 7.087365 9.032853 8.286835 6.107801 45 H 4.864604 5.513145 7.318929 6.656116 4.598737 46 H 5.799017 6.885483 8.468972 6.399568 4.061875 47 H 5.351718 6.963014 8.869601 7.555397 5.164415 48 H 6.691919 8.110868 9.929646 8.105671 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513881 0.000000 45 H 4.571384 7.186943 6.069500 1.770132 0.000000 46 H 3.490849 6.387302 6.050756 4.763302 4.411551 47 H 4.893549 6.870186 5.983265 4.909136 4.829107 48 H 3.557942 5.131628 4.544971 4.417828 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519058516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000032 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 1490. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2606. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 0.000000669 0.000000265 2 9 0.000000404 0.000001124 0.000000632 3 9 -0.000000238 0.000000366 -0.000000166 4 8 0.000000008 -0.000000167 -0.000000101 5 7 0.000000661 -0.000000212 0.000000333 6 7 0.000000759 -0.000000405 0.000000423 7 7 0.000001106 -0.000000505 0.000000668 8 7 -0.000000412 0.000000231 -0.000000350 9 7 -0.000000542 -0.000002013 -0.000001240 10 6 0.000001064 -0.000000831 0.000000026 11 6 0.000000648 -0.000000208 0.000000583 12 6 0.000000601 0.000000093 0.000000267 13 6 -0.000000259 0.000000290 0.000000185 14 6 -0.000000009 0.000000928 0.000000213 15 6 -0.000000811 0.000000796 -0.000000024 16 6 0.000000256 0.000000276 0.000000147 17 6 -0.000000100 0.000000274 -0.000000037 18 6 -0.000000187 -0.000000155 0.000000109 19 6 -0.000000375 -0.000001898 -0.000000818 20 6 -0.000000239 -0.000000483 -0.000000419 21 6 -0.000000070 -0.000000760 -0.000000253 22 6 -0.000000256 -0.000001030 -0.000000609 23 6 -0.000000301 -0.000001320 -0.000000804 24 6 -0.000000571 -0.000001143 -0.000000789 25 6 -0.000000328 -0.000000766 -0.000000563 26 6 0.000000049 0.000000591 0.000000183 27 6 -0.000000076 0.000000320 0.000000068 28 6 -0.000000423 0.000000669 0.000000263 29 6 0.000000060 0.000000964 0.000000242 30 6 0.000000166 0.000001100 0.000000619 31 6 0.000000119 0.000000992 0.000000433 32 1 0.000000997 -0.000001135 0.000000185 33 1 0.000000945 0.000000260 0.000000638 34 1 -0.000000154 -0.000000130 -0.000000144 35 1 -0.000000023 0.000000985 0.000000397 36 1 -0.000000045 0.000000276 0.000000063 37 1 0.000000078 -0.000000512 -0.000000115 38 1 -0.000000067 -0.000001226 -0.000000482 39 1 -0.000000605 -0.000001351 -0.000000960 40 1 -0.000000480 -0.000000637 -0.000000571 41 1 -0.000000327 0.000000110 -0.000000169 42 1 -0.000000075 0.000001099 0.000000418 43 1 0.000000252 0.000001432 0.000000743 44 1 0.000000612 0.000000478 0.000000511 45 1 0.000000441 0.000000029 0.000000379 46 1 -0.000000700 0.000000544 -0.000000249 47 1 -0.000000720 0.000001030 -0.000000085 48 1 -0.000000636 0.000000962 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000055 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= -4.23D-11 DEPred=-3.12D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.35056774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 -0.00001 -0.00001 1.27111 D6 -0.83631 0.00000 0.00000 -0.00001 -0.00001 -0.83632 D7 -2.93514 -0.00000 0.00000 -0.00001 -0.00001 -2.93515 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03453 0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55921 -0.00000 0.00000 0.00001 0.00001 -1.55920 D15 2.58162 0.00000 0.00000 0.00001 0.00001 2.58163 D16 0.54200 0.00000 0.00000 0.00001 0.00001 0.54201 D17 1.55271 0.00000 0.00000 0.00001 0.00001 1.55272 D18 -0.58964 0.00000 0.00000 0.00002 0.00002 -0.58963 D19 -2.62926 0.00000 0.00000 0.00002 0.00002 -2.62925 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D26 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.650733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926409 6.673668 2 9 0 -1.989182 10.819267 2.821697 3 9 0 2.367803 9.375951 -0.054691 4 8 0 1.084455 8.418368 4.470077 5 7 0 1.125840 11.197546 5.089224 6 7 0 2.143369 10.918517 5.935411 7 7 0 2.702029 12.623205 4.566714 8 7 0 -0.492369 7.381521 6.489990 9 7 0 3.769354 4.254717 11.990061 10 6 0 3.060325 11.796693 5.583426 11 6 0 1.480105 12.213168 4.284132 12 6 0 -0.101805 10.427950 5.115953 13 6 0 -0.055074 9.191352 4.179759 14 6 0 -1.351213 8.339299 4.373916 15 6 0 -1.369029 7.117982 3.443992 16 6 0 -1.478383 7.879589 5.803377 17 6 0 -2.193873 7.228630 8.034168 18 6 0 -0.874556 7.012706 7.765492 19 6 0 2.985413 4.722505 11.278586 20 6 0 0.121002 6.429783 8.682258 21 6 0 -0.114492 6.371292 10.060171 22 6 0 0.818201 5.809987 10.914140 23 6 0 2.013892 5.301833 10.397227 24 6 0 2.264426 5.361878 9.023750 25 6 0 1.322480 5.922359 8.177966 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179049 9.294854 1.966306 28 6 0 1.283536 9.734257 0.658465 29 6 0 0.320777 10.524761 0.057938 30 6 0 -0.791020 10.885651 0.808399 31 6 0 -0.892832 10.445735 2.114724 32 1 0 4.018918 11.848078 6.080569 33 1 0 0.824963 12.618494 3.526697 34 1 0 0.912617 7.973314 5.323013 35 1 0 -2.207695 8.974846 4.140726 36 1 0 -2.744142 7.002824 8.934773 37 1 0 -1.027594 6.782029 10.475287 38 1 0 0.628850 5.770751 11.980386 39 1 0 3.191707 4.967712 8.624586 40 1 0 1.511248 5.963545 7.112519 41 1 0 1.954034 8.677380 2.399036 42 1 0 0.441159 10.847259 -0.969011 43 1 0 -1.579463 11.502626 0.394531 44 1 0 -0.929751 11.081036 4.841468 45 1 0 -0.239943 10.104685 6.146946 46 1 0 -0.486934 6.499188 3.616890 47 1 0 -2.260041 6.514190 3.627458 48 1 0 -1.377318 7.427945 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917747 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647806 4.234231 4.799737 0.000000 5 N 5.482065 3.871452 5.596476 2.847611 0.000000 6 N 5.977213 5.175233 6.189604 3.085328 1.352499 7 N 7.665695 5.320408 5.658070 4.506278 2.188582 8 N 2.551362 5.245467 7.415605 2.764321 4.375248 9 N 9.342021 12.661475 13.163109 9.005267 10.139654 10 C 7.254666 5.837810 6.174782 4.068991 2.084573 11 C 6.630360 4.014677 5.259581 3.819898 1.343563 12 C 4.117911 2.996486 5.825910 2.421319 1.449174 13 C 4.045204 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697761 3.804122 5.594919 2.960310 5.057075 16 C 1.734566 4.218179 7.165836 2.938725 4.277948 17 C 1.718386 6.332805 9.531501 4.986547 5.953611 18 C 2.540037 6.338250 8.789374 4.083303 5.355080 19 C 8.187407 11.551453 12.266995 7.976768 9.148353 20 C 3.984808 7.620146 9.490116 4.756593 6.054020 21 C 4.699680 8.700256 10.839751 6.072655 7.038570 22 C 6.072287 9.922798 11.637552 6.957045 7.940408 23 C 6.758193 10.190944 11.223470 6.760750 7.982667 24 C 6.291556 9.292025 9.926810 5.609848 7.129649 25 C 4.977352 7.977244 8.988695 4.476065 6.116093 26 C 5.273593 2.369995 3.620765 2.360584 3.012923 27 C 6.427573 3.618454 2.346091 2.654439 3.657279 28 C 7.590285 4.070319 1.346332 4.037275 4.668802 29 C 7.835932 3.614001 2.350057 4.948441 5.139515 30 C 6.923999 2.343793 3.605867 4.797163 4.700755 31 C 5.610639 1.356952 4.059869 3.683418 3.672589 32 H 8.042970 6.912016 6.817552 4.792460 3.126637 33 H 6.810454 3.413745 5.071566 4.312581 2.133332 34 H 4.118746 4.772469 5.744968 0.977292 3.239721 35 H 2.847547 2.278041 6.220738 3.355054 4.117341 36 H 2.453638 7.246026 10.610098 6.049415 6.881911 37 H 4.423387 8.706399 11.363873 6.572739 7.289976 38 H 6.768909 10.780686 12.683237 7.976351 8.785512 39 H 7.115221 9.734260 9.769404 5.797196 7.455027 40 H 4.919307 7.364930 7.984179 3.631915 5.624681 41 H 6.569800 4.507247 2.584567 2.261077 3.778129 42 H 8.867534 4.502978 2.590885 5.991413 6.106857 43 H 7.360233 2.554600 4.506157 5.763608 5.426958 44 H 4.183816 2.295734 6.144392 3.359279 2.073743 45 H 3.538328 3.824623 6.766956 2.722054 2.044135 46 H 4.193650 4.642430 5.468619 2.623059 5.181059 47 H 3.433563 4.388200 6.569995 3.939740 5.961105 48 H 4.592869 3.472056 4.882121 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432606 0.000000 9 N 9.149254 11.237297 7.628235 0.000000 10 C 1.317533 1.358382 5.739097 9.921144 0.000000 11 C 2.200627 1.319500 5.665799 11.311893 2.087752 12 C 2.439872 3.603095 3.364707 10.017387 3.477220 13 C 3.301298 4.419159 2.967134 9.999871 4.296952 14 C 4.615489 5.900660 2.476433 10.045381 5.733947 15 C 5.743533 6.938407 3.180580 10.374804 6.788718 16 C 4.729652 6.442599 1.300667 8.885578 5.999330 17 C 6.068914 8.068118 2.302819 7.749408 7.381052 18 C 5.264260 7.382536 1.381664 6.857068 6.567437 19 C 8.224909 10.370660 6.488142 1.157405 9.082103 20 C 5.637719 7.871333 2.467401 5.383580 6.859016 21 C 6.541319 8.786198 3.729550 4.825828 7.717233 22 C 7.255405 9.500451 4.874465 3.505107 8.323718 23 C 7.174379 9.384610 5.086545 2.591374 8.151743 24 C 6.358359 8.531326 4.254270 3.505655 7.340036 25 C 5.537555 7.735996 2.876125 4.827037 6.652784 26 C 4.022998 4.375546 4.426773 11.337369 4.657857 27 C 4.395451 4.489935 5.188275 11.514700 4.783508 28 C 5.476125 5.062861 6.534210 12.830032 5.627243 29 C 6.166164 5.513882 7.205031 13.913364 6.297139 30 C 5.907450 5.417141 6.681961 13.776642 6.201914 31 C 4.903028 4.865866 5.356560 12.553364 5.429956 32 H 2.098294 2.150995 6.361562 9.625149 1.081061 33 H 3.229553 2.145934 6.159736 12.257680 3.146797 34 H 3.250231 5.039391 1.919907 8.150978 4.393027 35 H 5.092200 6.131669 3.316635 10.936946 6.147864 36 H 6.943817 8.962667 3.345273 7.701461 8.240421 37 H 6.912020 9.107176 4.065519 5.629614 8.110995 38 H 8.083006 10.306150 5.830622 3.487293 9.118396 39 H 6.613831 8.678288 4.894424 3.488332 7.476690 40 H 5.131950 7.228427 2.532327 5.639995 6.226024 41 H 4.191001 4.563755 4.939640 10.716487 4.592856 42 H 7.111515 6.237770 8.277652 14.915631 7.120104 43 H 6.700895 6.082267 7.437735 14.683267 6.966974 44 H 3.266066 3.955199 4.073738 10.944523 4.121089 45 H 2.527301 4.182736 2.756269 9.189047 3.751296 46 H 5.641321 6.969593 3.005536 9.657309 6.671871 47 H 6.641894 7.926184 3.474337 10.554239 7.748351 48 H 6.090518 6.952426 4.187094 11.338876 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897823 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976855 2.526393 1.506938 2.481672 17 C 7.239233 4.809197 4.825267 3.916772 4.665010 18 C 6.686486 4.391025 4.274989 3.672852 4.350971 19 C 10.358492 8.947685 8.922359 8.919753 9.277949 20 C 7.391766 5.362231 5.284862 4.937153 5.489376 21 C 8.368565 6.395462 6.521926 6.142966 6.775340 22 C 9.240987 7.469335 7.586048 7.340184 7.892904 23 C 9.242370 7.658010 7.620097 7.538595 7.942923 24 C 8.367753 6.821658 6.596150 6.599912 6.886188 25 C 7.400071 5.630707 5.345056 5.240327 5.575325 26 C 3.313172 2.515603 1.525463 2.537328 2.997994 27 C 3.738918 3.583960 2.536365 3.621035 3.662653 28 C 4.396487 4.719066 3.806066 4.763653 4.651898 29 C 4.696326 5.076560 4.348409 5.118541 5.091851 30 C 4.359017 4.386288 3.844260 4.417084 4.634196 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221943 6.637959 7.639065 33 H 1.080374 2.860614 3.598091 4.874938 5.922505 34 H 4.402008 2.664050 1.930562 2.481866 3.077048 35 H 4.909904 2.738128 2.163833 1.091723 2.153310 36 H 8.162132 5.770340 5.884802 4.952558 5.661526 37 H 8.609078 6.547694 6.810602 6.305280 7.047592 38 H 10.072819 8.327293 8.545059 8.269007 8.869981 39 H 8.617758 7.278182 6.938099 7.076293 7.229283 40 H 6.859922 5.149673 4.633917 4.619290 4.804874 41 H 4.034847 3.830484 2.733434 3.865114 3.816595 42 H 5.526358 6.123513 5.431217 6.168414 6.054658 43 H 4.999482 5.062629 4.689744 5.088638 5.344960 44 H 2.720248 1.089659 2.184908 2.813069 4.225128 45 H 3.297627 1.089279 2.176735 2.737725 4.183442 46 H 6.079804 4.222639 2.784074 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171219 1.091845 48 H 5.884019 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288419 6.767348 27 C 4.877297 7.243260 6.561711 10.530331 7.377812 28 C 6.126835 8.530623 7.910376 11.865960 8.755130 29 C 6.576016 8.989337 8.553932 12.910051 9.549223 30 C 5.870152 8.219095 7.962903 12.722839 9.093085 31 C 4.531461 6.861653 6.611899 11.479221 7.764550 32 H 6.785725 7.984649 7.082787 8.880388 7.163829 33 H 5.739851 7.647306 7.230532 11.274128 8.085512 34 H 2.440577 4.189892 3.175289 7.094582 3.780697 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290541 9.775028 6.920302 42 H 7.639172 10.054606 9.629458 13.928010 10.619021 43 H 6.510931 8.775453 8.659523 13.611420 9.864671 44 H 3.387556 5.160656 5.010417 9.858799 6.122900 45 H 2.569596 3.956152 3.547218 8.105832 4.479173 46 H 2.769332 4.791457 4.198196 8.597405 5.102191 47 H 2.685130 4.464739 4.392200 9.447999 5.588157 48 H 3.436934 5.698749 5.407208 10.257785 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070833 9.025833 7.925217 6.718573 27 C 8.702362 9.609278 9.365981 8.151923 7.069583 28 C 10.082465 10.990691 10.724891 9.489881 8.430598 29 C 10.839070 11.846250 11.706687 10.527056 9.387245 30 C 10.316609 11.422694 11.445181 10.360492 9.132999 31 C 8.963093 10.091953 10.173919 9.140488 7.882350 32 H 7.932055 8.370576 8.093639 7.335621 6.839883 33 H 9.088255 10.046398 10.106990 9.216730 8.168233 34 H 5.105105 5.995798 5.839286 4.726779 3.539090 35 H 6.797046 8.065452 8.393844 7.543031 6.170828 36 H 2.929235 4.246297 5.260326 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263766 9.056437 8.681529 7.414561 6.433120 42 H 11.915784 12.912225 12.744277 11.544218 10.425860 43 H 11.040893 12.199061 12.305119 11.267106 10.007122 44 H 7.076807 8.229012 8.539946 7.771937 6.543448 45 H 5.409926 6.503094 6.797945 6.086221 4.904901 46 H 6.455303 7.445013 7.325350 6.172324 4.940660 47 H 6.782596 7.941486 8.097289 7.135726 5.821670 48 H 7.837347 8.942430 8.944962 7.838039 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626306 5.613463 6.430379 7.190237 7.201219 33 H 3.165543 3.688737 4.093393 4.082917 3.606007 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094209 36 H 7.308997 8.318915 9.601052 10.029754 9.215692 37 H 8.331549 9.142555 10.508424 11.151113 10.504495 38 H 10.046128 10.630325 12.013488 12.839014 12.368974 39 H 8.149174 8.191925 9.477350 10.607097 10.581914 40 H 5.904972 6.139339 7.478298 8.484635 8.322830 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920363 4.975483 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319639 3.649065 4.727845 5.433579 5.217389 47 H 4.007876 4.724283 5.633887 5.957077 5.405070 48 H 2.671969 3.194761 3.927381 4.236567 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466822 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023623 4.981177 0.000000 35 H 2.827908 7.126651 4.780189 3.483850 0.000000 36 H 7.860919 8.795564 8.574470 5.230540 5.211481 37 H 9.129070 8.393193 9.261705 5.632895 6.806449 38 H 11.022807 9.123283 10.880941 7.018007 8.931544 39 H 9.437717 7.382123 9.493388 5.012812 8.081811 40 H 7.130749 6.479279 7.590616 2.756785 5.632941 41 H 3.363415 5.279277 4.251917 3.182750 4.521278 42 H 3.383811 7.968600 4.847265 6.933354 6.052419 43 H 2.132497 7.987004 4.103278 6.554116 4.562709 44 H 2.800019 5.158784 2.677950 3.644741 2.561292 45 H 4.098950 4.602361 3.784040 2.559297 3.028778 46 H 4.242227 7.415055 6.259002 2.653798 3.060115 47 H 4.428845 8.596129 6.840316 3.881972 2.514162 48 H 3.069509 7.887974 5.750336 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815231 10.099844 7.351935 5.456911 42 H 11.091022 12.233368 13.910178 11.583251 9.502994 43 H 9.723190 11.144964 13.113468 11.541359 9.239333 44 H 6.056317 7.087380 9.032857 8.286805 6.107771 45 H 4.864620 5.513164 7.318935 6.656081 4.598700 46 H 5.799010 6.885486 8.468981 6.399597 4.061904 47 H 5.351702 6.963005 8.869600 7.555425 5.164444 48 H 6.691910 8.110869 9.929652 8.105694 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974589 4.513880 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490847 6.387298 6.050752 4.763298 4.411552 47 H 4.893550 6.870189 5.983267 4.909132 4.829106 48 H 3.557948 5.131630 4.544970 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516908535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000009 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000151 0.000000796 0.000000261 2 9 0.000000294 0.000001124 0.000000688 3 9 -0.000000411 0.000000428 -0.000000034 4 8 -0.000000193 -0.000000004 -0.000000108 5 7 0.000000711 -0.000000176 0.000000557 6 7 0.000000642 -0.000000653 0.000000073 7 7 0.000001142 -0.000000414 0.000000401 8 7 -0.000000243 -0.000000071 0.000000152 9 7 -0.000000449 -0.000002155 -0.000001089 10 6 0.000000850 -0.000000762 0.000000398 11 6 0.000000895 -0.000000214 0.000000415 12 6 0.000000467 0.000000273 0.000000444 13 6 0.000000195 0.000000424 0.000000171 14 6 -0.000000203 0.000000581 0.000000047 15 6 -0.000000559 0.000000793 -0.000000120 16 6 -0.000000083 0.000000402 0.000000162 17 6 0.000000109 0.000000208 0.000000079 18 6 -0.000000107 -0.000000023 -0.000000341 19 6 -0.000000359 -0.000001761 -0.000000938 20 6 -0.000000264 -0.000000491 -0.000000418 21 6 -0.000000076 -0.000000659 -0.000000416 22 6 -0.000000188 -0.000001078 -0.000000444 23 6 -0.000000430 -0.000001314 -0.000000751 24 6 -0.000000480 -0.000001178 -0.000000886 25 6 -0.000000537 -0.000000730 -0.000000542 26 6 0.000000019 0.000000517 0.000000242 27 6 -0.000000224 0.000000425 0.000000066 28 6 -0.000000100 0.000000558 0.000000048 29 6 -0.000000057 0.000000951 0.000000387 30 6 0.000000133 0.000001155 0.000000498 31 6 0.000000248 0.000000869 0.000000475 32 1 0.000000995 -0.000001118 0.000000199 33 1 0.000000933 0.000000186 0.000000649 34 1 -0.000000192 -0.000000129 -0.000000179 35 1 -0.000000039 0.000000949 0.000000351 36 1 -0.000000063 0.000000257 0.000000080 37 1 0.000000067 -0.000000473 -0.000000153 38 1 -0.000000030 -0.000001213 -0.000000526 39 1 -0.000000649 -0.000001394 -0.000000933 40 1 -0.000000547 -0.000000646 -0.000000544 41 1 -0.000000277 0.000000094 -0.000000148 42 1 -0.000000054 0.000001106 0.000000391 43 1 0.000000273 0.000001417 0.000000729 44 1 0.000000666 0.000000436 0.000000622 45 1 0.000000529 0.000000046 0.000000291 46 1 -0.000000794 0.000000575 -0.000000265 47 1 -0.000000767 0.000001059 -0.000000064 48 1 -0.000000643 0.000001030 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002155 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000056 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= 6.37D-12 DEPred=-8.65D-12 R=-7.36D-01 Trust test=-7.36D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.43532573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 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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=-3.016125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926451 6.673683 2 9 0 -1.989199 10.819244 2.821680 3 9 0 2.367819 9.375969 -0.054679 4 8 0 1.084459 8.418393 4.470089 5 7 0 1.125819 11.197561 5.089228 6 7 0 2.143325 10.918555 5.935449 7 7 0 2.702023 12.623205 4.566722 8 7 0 -0.492367 7.381513 6.489986 9 7 0 3.769347 4.254668 11.990038 10 6 0 3.060291 11.796721 5.583467 11 6 0 1.480108 12.213159 4.284117 12 6 0 -0.101825 10.427964 5.115947 13 6 0 -0.055078 9.191361 4.179760 14 6 0 -1.351208 8.339293 4.373914 15 6 0 -1.369002 7.117970 3.443998 16 6 0 -1.478380 7.879593 5.803378 17 6 0 -2.193859 7.228669 8.034182 18 6 0 -0.874549 7.012718 7.765495 19 6 0 2.985409 4.722467 11.278567 20 6 0 0.121007 6.429783 8.682256 21 6 0 -0.114463 6.371332 10.060174 22 6 0 0.818227 5.810015 10.914138 23 6 0 2.013891 5.301808 10.397213 24 6 0 2.264401 5.361813 9.023730 25 6 0 1.322457 5.922307 8.177952 26 6 0 0.069882 9.649344 2.730045 27 6 0 1.179055 9.294866 1.966313 28 6 0 1.283544 9.734265 0.658470 29 6 0 0.320778 10.524754 0.057934 30 6 0 -0.791027 10.885634 0.808388 31 6 0 -0.892840 10.445723 2.114715 32 1 0 4.018870 11.848120 6.080636 33 1 0 0.824987 12.618463 3.526652 34 1 0 0.912617 7.973329 5.323018 35 1 0 -2.207696 8.974828 4.140713 36 1 0 -2.744123 7.002880 8.934794 37 1 0 -1.027543 6.782111 10.475298 38 1 0 0.628896 5.770810 11.980388 39 1 0 3.191660 4.967606 8.624558 40 1 0 1.511206 5.963463 7.112500 41 1 0 1.954046 8.677404 2.399050 42 1 0 0.441162 10.847249 -0.969016 43 1 0 -1.579475 11.502597 0.394513 44 1 0 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6.332794 9.531499 4.986538 5.953580 18 C 2.540037 6.338248 8.789370 4.083299 5.355071 19 C 8.187406 11.551465 12.266987 7.976769 9.148379 20 C 3.984808 7.620150 9.490111 4.756591 6.054024 21 C 4.699681 8.700250 10.839734 6.072638 7.038544 22 C 6.072287 9.922796 11.637534 6.957031 7.940393 23 C 6.758192 10.190953 11.223462 6.760751 7.982687 24 C 6.291554 9.292044 9.926815 5.609865 7.129700 25 C 4.977349 7.977261 8.988702 4.476085 6.116142 26 C 5.273584 2.369995 3.620764 2.360585 3.012926 27 C 6.427568 3.618454 2.346091 2.654440 3.657278 28 C 7.590282 4.070320 1.346331 4.037276 4.668804 29 C 7.835926 3.614001 2.350056 4.948442 5.139521 30 C 6.923989 2.343794 3.605867 4.797164 4.700765 31 C 5.610626 1.356952 4.059869 3.683418 3.672598 32 H 8.042912 6.912038 6.817594 4.792459 3.126637 33 H 6.810438 3.413768 5.071491 4.312538 2.133332 34 H 4.118735 4.772469 5.744967 0.977292 3.239720 35 H 2.847545 2.278038 6.220736 3.355054 4.117347 36 H 2.453639 7.246013 10.610096 6.049406 6.881874 37 H 4.423389 8.706382 11.363846 6.572709 7.289919 38 H 6.768911 10.780679 12.683212 7.976329 8.785480 39 H 7.115217 9.734288 9.769418 5.797227 7.455106 40 H 4.919301 7.364956 7.984199 3.631959 5.624761 41 H 6.569798 4.507247 2.584567 2.261078 3.778123 42 H 8.867530 4.502978 2.590885 5.991413 6.106864 43 H 7.360223 2.554601 4.506157 5.763608 5.426971 44 H 4.183788 2.295737 6.144387 3.359278 2.073745 45 H 3.538285 3.824621 6.766956 2.722054 2.044132 46 H 4.193674 4.642432 5.468625 2.623060 5.181054 47 H 3.433604 4.388197 6.569994 3.939740 5.961103 48 H 4.592892 3.472057 4.882118 3.366866 5.264952 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432605 0.000000 9 N 9.149283 11.237314 7.628233 0.000000 10 C 1.317533 1.358382 5.739096 9.921163 0.000000 11 C 2.200626 1.319500 5.665803 11.311915 2.087753 12 C 2.439870 3.603096 3.364724 10.017419 3.477219 13 C 3.301306 4.419151 2.967139 9.999880 4.296954 14 C 4.615489 5.900657 2.476431 10.045377 5.733947 15 C 5.743536 6.938398 3.180564 10.374774 6.788716 16 C 4.729638 6.442588 1.300667 8.885577 5.999315 17 C 6.068863 8.068082 2.302819 7.749407 7.381002 18 C 5.264237 7.382518 1.381664 6.857067 6.567411 19 C 8.224932 10.370672 6.488140 1.157405 9.082116 20 C 5.637711 7.871324 2.467400 5.383580 6.859002 21 C 6.541269 8.786156 3.729547 4.825828 7.717177 22 C 7.255371 9.500418 4.874462 3.505107 8.323674 23 C 7.174395 9.384616 5.086544 2.591374 8.151749 24 C 6.358421 8.531368 4.254270 3.505655 7.340088 25 C 5.537611 7.736034 2.876126 4.827038 6.652831 26 C 4.023018 4.375545 4.426775 11.337374 4.657874 27 C 4.395478 4.489922 5.188275 11.514699 4.783527 28 C 5.476156 5.062854 6.534209 12.830029 5.627269 29 C 6.166193 5.513891 7.205030 13.913365 6.297170 30 C 5.907475 5.417160 6.681962 13.776648 6.201944 31 C 4.903048 4.865882 5.356562 12.553373 5.429980 32 H 2.098294 2.150995 6.361557 9.625165 1.081061 33 H 3.229553 2.145934 6.159741 12.257701 3.146797 34 H 3.250241 5.039376 1.919906 8.150981 4.393025 35 H 5.092203 6.131678 3.316638 10.936949 6.147870 36 H 6.943755 8.962623 3.345273 7.701459 8.240360 37 H 6.911931 9.107102 4.065514 5.629615 8.110901 38 H 8.082949 10.306096 5.830618 3.487293 9.118327 39 H 6.613933 8.678363 4.894426 3.488332 7.476785 40 H 5.132052 7.228499 2.532330 5.639997 6.226115 41 H 4.191027 4.563729 4.939639 10.716481 4.592868 42 H 7.111545 6.237780 8.277651 14.915630 7.120138 43 H 6.700919 6.082295 7.437737 14.683275 6.967006 44 H 3.266060 3.955207 4.073760 10.944561 4.121088 45 H 2.527287 4.182735 2.756291 9.189087 3.751287 46 H 5.641325 6.969576 3.005513 9.657268 6.671867 47 H 6.641895 7.926177 3.474320 10.554204 7.748348 48 H 6.090524 6.952417 4.187079 11.338844 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.391010 1.551714 0.000000 14 C 4.799088 2.544428 1.563224 0.000000 15 C 5.897811 3.918827 2.562555 1.535152 0.000000 16 C 5.462654 2.976853 2.526392 1.506938 2.481674 17 C 7.239210 4.809177 4.825258 3.916772 4.665022 18 C 6.686478 4.391026 4.274987 3.672850 4.350965 19 C 10.358510 8.947715 8.922367 8.919748 9.277920 20 C 7.391767 5.362244 5.284864 4.937151 5.489360 21 C 8.368539 6.395452 6.521914 6.142961 6.775332 22 C 9.240970 7.469335 7.586040 7.340179 7.892889 23 C 9.242383 7.658035 7.620104 7.538590 7.942897 24 C 8.367795 6.821706 6.596170 6.599909 6.886153 25 C 7.400110 5.630755 5.345077 5.240326 5.575292 26 C 3.313159 2.515603 1.525463 2.537328 2.997994 27 C 3.738888 3.583959 2.536365 3.621035 3.662653 28 C 4.396461 4.719064 3.806066 4.763653 4.651899 29 C 4.696315 5.076559 4.348408 5.118540 5.091852 30 C 4.359021 4.386288 3.844259 4.417084 4.634197 31 C 3.668926 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221949 6.637959 7.639067 33 H 1.080374 2.860616 3.598068 4.874932 5.922485 34 H 4.401991 2.664058 1.930563 2.481861 3.077034 35 H 4.909913 2.738133 2.163833 1.091722 2.153309 36 H 8.162104 5.770315 5.884791 4.952559 5.661541 37 H 8.609025 6.547659 6.810578 6.305272 7.047593 38 H 10.072786 8.327280 8.545045 8.269001 8.869972 39 H 8.617824 7.278249 6.938130 7.076292 7.229240 40 H 6.859987 5.149744 4.633954 4.619289 4.804830 41 H 4.034806 3.830483 2.733433 3.865115 3.816594 42 H 5.526348 6.123512 5.431216 6.168414 6.054660 43 H 4.999496 5.062630 4.689743 5.088637 5.344961 44 H 2.720261 1.089659 2.184910 2.813077 4.225135 45 H 3.297631 1.089279 2.176735 2.737725 4.183440 46 H 6.079784 4.222640 2.784076 2.169350 1.091280 47 H 6.848222 4.710746 3.511995 2.171218 1.091845 48 H 5.884005 4.244479 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027137 2.500932 3.716510 1.399115 22 C 5.973058 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196332 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487157 3.717370 1.398334 26 C 3.869691 6.254443 5.761901 10.288423 6.767348 27 C 4.877297 7.243256 6.561707 10.530329 7.377809 28 C 6.126835 8.530620 7.910372 11.865957 8.755127 29 C 6.576014 8.989332 8.553928 12.910050 9.549221 30 C 5.870149 8.219089 7.962901 12.722843 9.093086 31 C 4.531458 6.861645 6.611896 11.479227 7.764551 32 H 6.785708 7.984589 7.082754 8.880397 7.163807 33 H 5.739849 7.647295 7.230532 11.274146 8.085518 34 H 2.440573 4.189882 3.175283 7.094584 3.780695 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820224 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673274 3.401500 40 H 3.784571 4.022157 2.686849 4.590148 2.148078 41 H 4.899744 7.145534 6.290537 9.775022 6.920297 42 H 7.639171 10.054602 9.629455 13.928009 10.619018 43 H 6.510929 8.775447 8.659521 13.611427 9.864672 44 H 3.387560 5.160643 5.010425 9.858833 6.122919 45 H 2.569592 3.956125 3.547221 8.105869 4.479192 46 H 2.769332 4.791467 4.198185 8.597366 5.102168 47 H 2.685134 4.464761 4.392196 9.447966 5.588142 48 H 3.436935 5.698759 5.407201 10.257754 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031821 9.070824 9.025836 7.925232 6.718589 27 C 8.702347 9.609264 9.365978 8.151934 7.069595 28 C 10.082450 10.990677 10.724887 9.489889 8.430608 29 C 10.839057 11.846239 11.706686 10.527066 9.387255 30 C 10.316599 11.422687 11.445184 10.360506 9.133011 31 C 8.963083 10.091947 10.173924 9.140503 7.882365 32 H 7.931984 8.370518 8.093638 7.335676 6.839929 33 H 9.088241 10.046390 10.107005 9.216764 8.168266 34 H 5.105089 5.995786 5.839288 4.726796 3.539111 35 H 6.797046 8.065453 8.393847 7.543035 6.170831 36 H 2.929240 4.246300 5.260324 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396993 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263748 9.056419 8.681523 7.414570 6.433131 42 H 11.915771 12.912213 12.744275 11.544227 10.425869 43 H 11.040885 12.199056 12.305124 11.267120 10.007136 44 H 7.076806 8.229019 8.539977 7.771987 6.543496 45 H 5.409918 6.503099 6.797978 6.086278 4.904958 46 H 6.455288 7.444991 7.325314 6.172277 4.940617 47 H 6.782595 7.941477 8.097260 7.135681 5.821628 48 H 7.837337 8.942414 8.944935 7.838004 6.554863 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626329 5.613494 6.430419 7.190280 7.201256 33 H 3.165506 3.688674 4.093329 4.082872 3.605988 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762665 4.037391 4.989140 5.046239 4.094206 36 H 7.308988 8.318910 9.601048 10.029749 9.215685 37 H 8.331525 9.142529 10.508399 11.151090 10.504475 38 H 10.046112 10.630304 12.013467 12.838997 12.368961 39 H 8.149200 8.191947 9.477368 10.607116 10.581936 40 H 5.905002 6.139366 7.478321 8.484656 8.322852 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739912 3.987984 4.920359 4.975478 4.040179 45 H 3.461001 4.488553 5.708032 6.129182 5.423436 46 H 3.319643 3.649069 4.727850 5.433584 5.217394 47 H 4.007875 4.724282 5.633886 5.957076 5.405068 48 H 2.671966 3.194757 3.927378 4.236566 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466850 0.000000 33 H 3.108905 4.161389 0.000000 34 H 4.434594 5.023624 4.981153 0.000000 35 H 2.827905 7.126656 4.780199 3.483848 0.000000 36 H 7.860910 8.795490 8.574457 5.230530 5.211482 37 H 9.129050 8.393079 9.261671 5.632868 6.806448 38 H 11.022795 9.123195 10.880922 7.017988 8.931545 39 H 9.437742 7.382228 9.493440 5.012841 8.081815 40 H 7.130775 6.479376 7.590667 2.756830 5.632944 41 H 3.363415 5.279301 4.251848 3.182749 4.521277 42 H 3.383811 7.968647 4.847220 6.933353 6.052416 43 H 2.132497 7.987042 4.103277 6.554115 4.562707 44 H 2.800018 5.158781 2.677971 3.644749 2.561304 45 H 4.098948 4.602349 3.784050 2.559307 3.028780 46 H 4.242231 7.415054 6.258973 2.653783 3.060115 47 H 4.428843 8.596128 6.840303 3.881961 2.514160 48 H 3.069509 7.887980 5.750311 3.754771 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708598 2.455976 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744361 4.292300 4.950951 2.470218 0.000000 41 H 8.221483 8.815202 10.099820 7.351955 5.456940 42 H 11.091017 12.233346 13.910160 11.583268 9.503013 43 H 9.723182 11.144947 13.113458 11.541381 9.239354 44 H 6.056298 7.087355 9.032853 8.286870 6.107837 45 H 4.864588 5.513126 7.318925 6.656158 4.598780 46 H 5.799023 6.885481 8.468964 6.399540 4.061847 47 H 5.351730 6.963021 8.869599 7.555366 5.164383 48 H 6.691925 8.110868 9.929640 8.105651 5.719869 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974584 4.513878 0.000000 45 H 4.571386 7.186942 6.069497 1.770132 0.000000 46 H 3.490850 6.387303 6.050757 4.763305 4.411551 47 H 4.893549 6.870187 5.983266 4.909140 4.829105 48 H 3.557942 5.131629 4.544972 4.417830 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521320422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 0.000000648 0.000000338 2 9 0.000000457 0.000001120 0.000000607 3 9 -0.000000147 0.000000331 -0.000000218 4 8 0.000000070 -0.000000217 -0.000000143 5 7 0.000000756 -0.000000034 0.000000199 6 7 0.000000840 -0.000000518 0.000000520 7 7 0.000000992 -0.000000524 0.000000581 8 7 -0.000000459 0.000000389 -0.000000559 9 7 -0.000000549 -0.000002014 -0.000001240 10 6 0.000001026 -0.000000836 0.000000007 11 6 0.000000623 -0.000000188 0.000000665 12 6 0.000000609 0.000000090 0.000000245 13 6 -0.000000396 0.000000180 0.000000212 14 6 -0.000000050 0.000000973 0.000000210 15 6 -0.000000845 0.000000839 0.000000002 16 6 0.000000443 0.000000201 0.000000076 17 6 -0.000000246 0.000000293 -0.000000003 18 6 -0.000000247 -0.000000165 0.000000238 19 6 -0.000000387 -0.000001880 -0.000000841 20 6 -0.000000222 -0.000000497 -0.000000360 21 6 -0.000000121 -0.000000725 -0.000000209 22 6 -0.000000286 -0.000001031 -0.000000594 23 6 -0.000000255 -0.000001351 -0.000000792 24 6 -0.000000515 -0.000001139 -0.000000775 25 6 -0.000000285 -0.000000770 -0.000000593 26 6 0.000000057 0.000000634 0.000000190 27 6 -0.000000004 0.000000304 0.000000009 28 6 -0.000000559 0.000000705 0.000000330 29 6 0.000000076 0.000000952 0.000000236 30 6 0.000000185 0.000001094 0.000000626 31 6 0.000000024 0.000001028 0.000000413 32 1 0.000001004 -0.000001151 0.000000191 33 1 0.000000979 0.000000261 0.000000710 34 1 -0.000000152 -0.000000142 -0.000000125 35 1 0.000000019 0.000000969 0.000000414 36 1 -0.000000045 0.000000257 0.000000064 37 1 0.000000092 -0.000000552 -0.000000127 38 1 -0.000000085 -0.000001238 -0.000000477 39 1 -0.000000614 -0.000001340 -0.000000966 40 1 -0.000000472 -0.000000636 -0.000000594 41 1 -0.000000322 0.000000105 -0.000000164 42 1 -0.000000074 0.000001099 0.000000424 43 1 0.000000255 0.000001430 0.000000756 44 1 0.000000611 0.000000465 0.000000507 45 1 0.000000409 0.000000057 0.000000406 46 1 -0.000000672 0.000000527 -0.000000243 47 1 -0.000000715 0.000001037 -0.000000085 48 1 -0.000000638 0.000000959 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000079 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= 4.05D-11 DEPred=-3.02D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.57530864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818095D-03 Quartic linear search produced a step of -0.80333. Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 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D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.401346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926417 6.673672 2 9 0 -1.989184 10.819259 2.821692 3 9 0 2.367813 9.375955 -0.054684 4 8 0 1.084455 8.418370 4.470081 5 7 0 1.125836 11.197551 5.089222 6 7 0 2.143365 10.918525 5.935407 7 7 0 2.702018 12.623218 4.566715 8 7 0 -0.492369 7.381519 6.489991 9 7 0 3.769351 4.254701 11.990055 10 6 0 3.060318 11.796705 5.583425 11 6 0 1.480097 12.213175 4.284131 12 6 0 -0.101808 10.427952 5.115952 13 6 0 -0.055074 9.191352 4.179761 14 6 0 -1.351213 8.339298 4.373917 15 6 0 -1.369027 7.117981 3.443993 16 6 0 -1.478383 7.879589 5.803378 17 6 0 -2.193870 7.228638 8.034172 18 6 0 -0.874554 7.012708 7.765494 19 6 0 2.985412 4.722493 11.278581 20 6 0 0.121003 6.429783 8.682259 21 6 0 -0.114484 6.371302 10.060173 22 6 0 0.818208 5.809994 10.914140 23 6 0 2.013892 5.301825 10.397223 24 6 0 2.264419 5.361859 9.023745 25 6 0 1.322474 5.922344 8.177963 26 6 0 0.069886 9.649340 2.730047 27 6 0 1.179054 9.294856 1.966311 28 6 0 1.283543 9.734258 0.658469 29 6 0 0.320782 10.524757 0.057938 30 6 0 -0.791018 10.885644 0.808397 31 6 0 -0.892831 10.445730 2.114722 32 1 0 4.018910 11.848093 6.080569 33 1 0 0.824953 12.618499 3.526697 34 1 0 0.912617 7.973316 5.323017 35 1 0 -2.207694 8.974845 4.140726 36 1 0 -2.744138 7.002835 8.934779 37 1 0 -1.027580 6.782051 10.475291 38 1 0 0.628863 5.770766 11.980387 39 1 0 3.191694 4.967681 8.624579 40 1 0 1.511236 5.963522 7.112515 41 1 0 1.954040 8.677385 2.399043 42 1 0 0.441166 10.847255 -0.969011 43 1 0 -1.579462 11.502616 0.394526 44 1 0 -0.929755 11.081036 4.841466 45 1 0 -0.239946 10.104689 6.146945 46 1 0 -0.486932 6.499188 3.616890 47 1 0 -2.260039 6.514189 3.627459 48 1 0 -1.377318 7.427945 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647803 4.234231 4.799737 0.000000 5 N 5.482060 3.871452 5.596471 2.847612 0.000000 6 N 5.977208 5.175234 6.189595 3.085327 1.352499 7 N 7.665690 5.320409 5.658068 4.506283 2.188582 8 N 2.551362 5.245467 7.415604 2.764320 4.375253 9 N 9.342021 12.661478 13.163104 9.005266 10.139667 10 C 7.254660 5.837811 6.174776 4.068994 2.084573 11 C 6.630354 4.014678 5.259579 3.819902 1.343564 12 C 4.117906 2.996487 5.825907 2.421320 1.449174 13 C 4.045202 2.869706 4.882108 1.407236 2.499300 14 C 2.847115 2.994430 5.875229 2.438847 3.849290 15 C 3.697765 3.804117 5.594923 2.960312 5.057075 16 C 1.734565 4.218178 7.165837 2.938724 4.277948 17 C 1.718386 6.332803 9.531501 4.986543 5.953608 18 C 2.540037 6.338249 8.789372 4.083301 5.355082 19 C 8.187407 11.551456 12.266990 7.976767 9.148365 20 C 3.984808 7.620146 9.490113 4.756591 6.054025 21 C 4.699680 8.700254 10.839745 6.072649 7.038567 22 C 6.072287 9.922797 11.637545 6.957040 7.940408 23 C 6.758193 10.190946 11.223465 6.760749 7.982676 24 C 6.291555 9.292029 9.926808 5.609851 7.129666 25 C 4.977350 7.977248 8.988695 4.476068 6.116109 26 C 5.273593 2.369995 3.620765 2.360584 3.012921 27 C 6.427573 3.618454 2.346091 2.654439 3.657274 28 C 7.590286 4.070320 1.346332 4.037275 4.668798 29 C 7.835932 3.614001 2.350057 4.948441 5.139511 30 C 6.923998 2.343793 3.605867 4.797163 4.700753 31 C 5.610637 1.356952 4.059869 3.683418 3.672587 32 H 8.042965 6.912017 6.817545 4.792463 3.126637 33 H 6.810447 3.413746 5.071567 4.312586 2.133332 34 H 4.118743 4.772469 5.744968 0.977292 3.239724 35 H 2.847546 2.278038 6.220741 3.355054 4.117340 36 H 2.453638 7.246025 10.610098 6.049412 6.881907 37 H 4.423388 8.706395 11.363864 6.572730 7.289965 38 H 6.768910 10.780684 12.683228 7.976344 8.785507 39 H 7.115219 9.734267 9.769404 5.797203 7.455052 40 H 4.919305 7.364936 7.984182 3.631925 5.624705 41 H 6.569801 4.507247 2.584567 2.261077 3.778124 42 H 8.867535 4.502978 2.590885 5.991412 6.106854 43 H 7.360232 2.554600 4.506157 5.763608 5.426957 44 H 4.183810 2.295736 6.144390 3.359279 2.073743 45 H 3.538323 3.824625 6.766954 2.722054 2.044134 46 H 4.193656 4.642425 5.468621 2.623061 5.181061 47 H 3.433569 4.388194 6.569999 3.939741 5.961105 48 H 4.592872 3.472048 4.882127 3.366874 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432612 0.000000 9 N 9.149270 11.237315 7.628234 0.000000 10 C 1.317533 1.358382 5.739103 9.921162 0.000000 11 C 2.200627 1.319500 5.665804 11.311908 2.087752 12 C 2.439872 3.603095 3.364710 10.017395 3.477220 13 C 3.301296 4.419162 2.967134 9.999873 4.296953 14 C 4.615489 5.900662 2.476433 10.045381 5.733949 15 C 5.743534 6.938411 3.180579 10.374801 6.788720 16 C 4.729653 6.442600 1.300667 8.885578 5.999331 17 C 6.068911 8.068114 2.302819 7.749407 7.381049 18 C 5.264262 7.382538 1.381664 6.857068 6.567440 19 C 8.224923 10.370676 6.488141 1.157405 9.082119 20 C 5.637725 7.871339 2.467401 5.383581 6.859023 21 C 6.541316 8.786195 3.729549 4.825828 7.717230 22 C 7.255405 9.500451 4.874464 3.505107 8.323719 23 C 7.174391 9.384623 5.086545 2.591374 8.151756 24 C 6.358381 8.531350 4.254270 3.505655 7.340061 25 C 5.537575 7.736017 2.876125 4.827038 6.652807 26 C 4.022994 4.375547 4.426773 11.337369 4.657856 27 C 4.395444 4.489935 5.188274 11.514698 4.783505 28 C 5.476118 5.062860 6.534209 12.830029 5.627238 29 C 6.166158 5.513881 7.205030 13.913362 6.297135 30 C 5.907447 5.417141 6.681960 13.776642 6.201912 31 C 4.903026 4.865867 5.356560 12.553366 5.429956 32 H 2.098294 2.150995 6.361568 9.625171 1.081061 33 H 3.229553 2.145934 6.159740 12.257693 3.146797 34 H 3.250233 5.039398 1.919905 8.150978 4.393032 35 H 5.092199 6.131669 3.316636 10.936946 6.147863 36 H 6.943813 8.962661 3.345273 7.701460 8.240416 37 H 6.912008 9.107162 4.065517 5.629614 8.110981 38 H 8.083001 10.306144 5.830621 3.487293 9.118390 39 H 6.613862 8.678322 4.894425 3.488332 7.476726 40 H 5.131980 7.228458 2.532328 5.639996 6.226057 41 H 4.190993 4.563756 4.939639 10.716483 4.592852 42 H 7.111509 6.237768 8.277651 14.915628 7.120100 43 H 6.700893 6.082267 7.437734 14.683268 6.966973 44 H 3.266066 3.955198 4.073741 10.944532 4.121088 45 H 2.527301 4.182734 2.756274 9.189056 3.751295 46 H 5.641322 6.969598 3.005536 9.657306 6.671875 47 H 6.641895 7.926187 3.474336 10.554234 7.748353 48 H 6.090517 6.952428 4.187093 11.338874 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391026 1.551714 0.000000 14 C 4.799093 2.544426 1.563223 0.000000 15 C 5.897825 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976855 2.526393 1.506939 2.481673 17 C 7.239229 4.809193 4.825265 3.916772 4.665014 18 C 6.686487 4.391025 4.274988 3.672852 4.350972 19 C 10.358505 8.947692 8.922360 8.919752 9.277946 20 C 7.391771 5.362234 5.284861 4.937153 5.489375 21 C 8.368562 6.395459 6.521922 6.142965 6.775341 22 C 9.240987 7.469335 7.586045 7.340183 7.892904 23 C 9.242380 7.658016 7.620098 7.538594 7.942920 24 C 8.367773 6.821670 6.596154 6.599912 6.886184 25 C 7.400089 5.630719 5.345060 5.240327 5.575320 26 C 3.313174 2.515602 1.525463 2.537329 2.997994 27 C 3.738918 3.583958 2.536365 3.621036 3.662655 28 C 4.396487 4.719064 3.806066 4.763654 4.651900 29 C 4.696325 5.076559 4.348408 5.118541 5.091850 30 C 4.359017 4.386288 3.844260 4.417084 4.634193 31 C 3.668922 3.103774 2.557281 3.122679 3.614918 32 H 3.131461 4.464035 5.221944 6.637961 7.639068 33 H 1.080374 2.860614 3.598093 4.874939 5.922506 34 H 4.402013 2.664052 1.930562 2.481865 3.077049 35 H 4.909903 2.738127 2.163833 1.091723 2.153310 36 H 8.162127 5.770335 5.884800 4.952559 5.661530 37 H 8.609065 6.547684 6.810595 6.305278 7.047595 38 H 10.072814 8.327289 8.545054 8.269005 8.869982 39 H 8.617785 7.278199 6.938105 7.076293 7.229276 40 H 6.859948 5.149691 4.633925 4.619291 4.804867 41 H 4.034847 3.830482 2.733433 3.865116 3.816600 42 H 5.526357 6.123512 5.431216 6.168414 6.054658 43 H 4.999482 5.062630 4.689744 5.088637 5.344955 44 H 2.720247 1.089659 2.184908 2.813068 4.225126 45 H 3.297626 1.089279 2.176735 2.737727 4.183443 46 H 6.079807 4.222640 2.784074 2.169349 1.091280 47 H 6.848231 4.710745 3.511995 2.171219 1.091845 48 H 5.884020 4.244479 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716510 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761902 10.288418 6.767347 27 C 4.877298 7.243259 6.561709 10.530328 7.377810 28 C 6.126836 8.530623 7.910374 11.865957 8.755128 29 C 6.576016 8.989337 8.553930 12.910048 9.549221 30 C 5.870151 8.219095 7.962902 12.722838 9.093085 31 C 4.531460 6.861652 6.611898 11.479221 7.764549 32 H 6.785727 7.984645 7.082790 8.880407 7.163837 33 H 5.739851 7.647301 7.230533 11.274139 8.085516 34 H 2.440575 4.189888 3.175286 7.094581 3.780695 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401501 40 H 3.784570 4.022161 2.686851 4.590148 2.148079 41 H 4.899745 7.145537 6.290540 9.775024 6.920299 42 H 7.639172 10.054606 9.629457 13.928008 10.619019 43 H 6.510930 8.775453 8.659522 13.611421 9.864671 44 H 3.387555 5.160652 5.010417 9.858806 6.122903 45 H 2.569598 3.956148 3.547220 8.105840 4.479178 46 H 2.769334 4.791462 4.198198 8.597402 5.102192 47 H 2.685131 4.464744 4.392200 9.447994 5.588156 48 H 3.436934 5.698751 5.407208 10.257782 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070829 9.025832 7.925219 6.718576 27 C 8.702357 9.609273 9.365978 8.151923 7.069585 28 C 10.082460 10.990686 10.724888 9.489880 8.430599 29 C 10.839066 11.846246 11.706685 10.527057 9.387246 30 C 10.316606 11.422692 11.445181 10.360494 9.133000 31 C 8.963090 10.091950 10.173919 9.140490 7.882352 32 H 7.932051 8.370576 8.093654 7.335649 6.839907 33 H 9.088252 10.046397 10.106999 9.216746 8.168249 34 H 5.105099 5.995793 5.839285 4.726782 3.539094 35 H 6.797045 8.065451 8.393844 7.543032 6.170829 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396993 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263760 9.056430 8.681525 7.414561 6.433120 42 H 11.915779 12.912220 12.744275 11.544218 10.425861 43 H 11.040891 12.199059 12.305119 11.267108 10.007125 44 H 7.076805 8.229012 8.539952 7.771948 6.543458 45 H 5.409923 6.503094 6.797952 6.086234 4.904915 46 H 6.455305 7.445014 7.325348 6.172319 4.940656 47 H 6.782598 7.941487 8.097285 7.135719 5.821663 48 H 7.837347 8.942430 8.944960 7.838036 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626305 5.613460 6.430374 7.190233 7.201217 33 H 3.165545 3.688739 4.093395 4.082919 3.606009 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308995 8.318914 9.601051 10.029754 9.215691 37 H 8.331541 9.142547 10.508416 11.151106 10.504489 38 H 10.046123 10.630317 12.013480 12.839008 12.368970 39 H 8.149179 8.191929 9.477352 10.607099 10.581918 40 H 5.904979 6.139344 7.478302 8.484639 8.322834 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461001 4.488552 5.708031 6.129183 5.423438 46 H 3.319637 3.649065 4.727844 5.433575 5.217384 47 H 4.007876 4.724286 5.633890 5.957077 5.405068 48 H 2.671969 3.194766 3.927384 4.236566 3.850385 31 32 33 34 35 31 C 0.000000 32 H 6.466821 0.000000 33 H 3.108919 4.161389 0.000000 34 H 4.434594 5.023628 4.981181 0.000000 35 H 2.827907 7.126651 4.780187 3.483850 0.000000 36 H 7.860918 8.795559 8.574464 5.230536 5.211481 37 H 9.129064 8.393178 9.261693 5.632886 6.806448 38 H 11.022803 9.123277 10.880936 7.018000 8.931543 39 H 9.437722 7.382164 9.493412 5.012818 8.081812 40 H 7.130754 6.479315 7.590638 2.756796 5.632942 41 H 3.363415 5.279272 4.251919 3.182750 4.521280 42 H 3.383811 7.968595 4.847266 6.933354 6.052420 43 H 2.132497 7.987003 4.103279 6.554115 4.562709 44 H 2.800019 5.158783 2.677948 3.644742 2.561289 45 H 4.098950 4.602360 3.784039 2.559298 3.028778 46 H 4.242223 7.415060 6.259004 2.653800 3.060115 47 H 4.428842 8.596132 6.840316 3.881973 2.514162 48 H 3.069504 7.887976 5.750337 3.754788 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221486 8.815222 10.099836 7.351937 5.456917 42 H 11.091022 12.233362 13.910171 11.583253 9.502997 43 H 9.723189 11.144960 13.113465 11.541363 9.239337 44 H 6.056312 7.087371 9.032854 8.286820 6.107786 45 H 4.864616 5.513154 7.318931 6.656100 4.598720 46 H 5.799015 6.885490 8.468983 6.399589 4.061897 47 H 5.351708 6.963010 8.869602 7.555414 5.164432 48 H 6.691913 8.110870 9.929652 8.105689 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974589 4.513881 0.000000 45 H 4.571383 7.186943 6.069500 1.770132 0.000000 46 H 3.490850 6.387294 6.050747 4.763297 4.411555 47 H 4.893555 6.870189 5.983263 4.909130 4.829107 48 H 3.557956 5.131629 4.544964 4.417821 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516477333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000004 0.000011 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000018 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2950 2791. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000018 0.000000742 0.000000293 2 9 0.000000425 0.000001114 0.000000620 3 9 -0.000000283 0.000000368 -0.000000143 4 8 -0.000000036 -0.000000031 -0.000000113 5 7 0.000000728 0.000000018 0.000000373 6 7 0.000000774 -0.000000609 0.000000252 7 7 0.000001049 -0.000000477 0.000000429 8 7 -0.000000304 0.000000172 -0.000000343 9 7 -0.000000555 -0.000002031 -0.000001200 10 6 0.000000931 -0.000000820 0.000000307 11 6 0.000000756 -0.000000235 0.000000571 12 6 0.000000541 0.000000147 0.000000319 13 6 -0.000000141 0.000000319 0.000000176 14 6 -0.000000134 0.000000769 0.000000271 15 6 -0.000000661 0.000000864 -0.000000016 16 6 0.000000017 0.000000391 0.000000042 17 6 -0.000000229 0.000000196 0.000000015 18 6 -0.000000192 -0.000000085 0.000000039 19 6 -0.000000265 -0.000001888 -0.000000821 20 6 -0.000000244 -0.000000526 -0.000000275 21 6 -0.000000116 -0.000000661 -0.000000288 22 6 -0.000000275 -0.000001081 -0.000000537 23 6 -0.000000382 -0.000001306 -0.000000801 24 6 -0.000000473 -0.000001117 -0.000000857 25 6 -0.000000332 -0.000000823 -0.000000593 26 6 0.000000012 0.000000576 0.000000166 27 6 -0.000000121 0.000000342 0.000000025 28 6 -0.000000313 0.000000607 0.000000223 29 6 -0.000000003 0.000000969 0.000000293 30 6 0.000000165 0.000001134 0.000000580 31 6 0.000000082 0.000000973 0.000000480 32 1 0.000001020 -0.000001148 0.000000164 33 1 0.000000959 0.000000253 0.000000706 34 1 -0.000000191 -0.000000173 -0.000000166 35 1 -0.000000018 0.000000894 0.000000349 36 1 -0.000000034 0.000000229 0.000000075 37 1 0.000000073 -0.000000542 -0.000000154 38 1 -0.000000070 -0.000001253 -0.000000489 39 1 -0.000000614 -0.000001330 -0.000000938 40 1 -0.000000497 -0.000000598 -0.000000588 41 1 -0.000000320 0.000000089 -0.000000162 42 1 -0.000000059 0.000001105 0.000000401 43 1 0.000000270 0.000001438 0.000000745 44 1 0.000000643 0.000000477 0.000000611 45 1 0.000000494 -0.000000014 0.000000335 46 1 -0.000000725 0.000000529 -0.000000251 47 1 -0.000000736 0.000001045 -0.000000090 48 1 -0.000000631 0.000000991 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000061 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -4.37D-11 DEPred=-3.40D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.69910572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91183 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27111 0.00000 0.00000 -0.00001 -0.00001 1.27110 D6 -0.83632 -0.00000 0.00000 -0.00001 -0.00001 -0.83633 D7 -2.93515 0.00000 0.00000 -0.00001 -0.00001 -2.93516 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11826 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03452 0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55920 0.00000 0.00000 0.00002 0.00002 -1.55918 D15 2.58164 0.00000 0.00000 0.00002 0.00002 2.58166 D16 0.54201 0.00000 0.00000 0.00002 0.00002 0.54204 D17 1.55273 0.00000 0.00000 0.00002 0.00002 1.55274 D18 -0.58962 0.00000 0.00000 0.00002 0.00002 -0.58960 D19 -2.62924 -0.00000 0.00000 0.00002 0.00002 -2.62922 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.92709 0.00000 0.00000 0.00001 0.00001 0.92710 D31 3.04218 -0.00000 0.00000 0.00001 0.00001 3.04218 D32 -1.12242 0.00000 0.00000 0.00001 0.00001 -1.12242 D33 3.05284 0.00000 0.00000 0.00001 0.00001 3.05285 D34 -1.11526 -0.00000 0.00000 0.00000 0.00000 -1.11525 D35 1.00333 0.00000 0.00000 0.00000 0.00000 1.00333 D36 -1.14005 0.00000 0.00000 0.00000 0.00000 -1.14005 D37 0.97503 -0.00000 0.00000 0.00000 0.00000 0.97503 D38 3.09362 0.00000 0.00000 0.00000 0.00000 3.09362 D39 -1.05515 0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07473 0.00000 0.00000 0.00000 0.00000 1.07474 D41 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D42 3.11858 0.00000 0.00000 0.00000 0.00000 3.11858 D43 -1.03473 0.00000 0.00000 0.00000 0.00000 -1.03473 D44 1.03071 0.00000 0.00000 0.00000 0.00000 1.03071 D45 1.00837 0.00000 0.00000 0.00000 0.00000 1.00837 D46 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D47 -1.07950 0.00000 0.00000 0.00000 0.00000 -1.07950 D48 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01002 D49 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06764 0.00000 0.00000 0.00000 0.00000 2.06765 D51 -1.05848 -0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10667 0.00000 0.00000 0.00000 0.00000 -2.10667 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00366 0.00000 0.00000 -0.00000 -0.00000 1.00366 D55 3.09771 0.00000 0.00000 -0.00000 -0.00000 3.09771 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14035 -0.00000 0.00000 -0.00000 -0.00000 -1.14035 D58 0.95370 -0.00000 0.00000 -0.00000 -0.00000 0.95370 D59 3.04423 -0.00000 0.00000 -0.00000 -0.00000 3.04423 D60 3.08028 0.00000 0.00000 -0.00000 -0.00000 3.08028 D61 -1.10886 0.00000 0.00000 -0.00000 -0.00000 -1.10886 D62 0.98167 0.00000 0.00000 0.00000 0.00000 0.98167 D63 2.38675 0.00000 0.00000 0.00003 0.00003 2.38678 D64 -0.78620 0.00000 0.00000 0.00002 0.00002 -0.78618 D65 -1.74354 0.00000 0.00000 0.00003 0.00003 -1.74351 D66 1.36670 0.00000 0.00000 0.00002 0.00002 1.36672 D67 0.32603 0.00000 0.00000 0.00002 0.00002 0.32605 D68 -2.84692 0.00000 0.00000 0.00002 0.00002 -2.84690 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84399 0.00000 0.00000 0.00002 0.00002 2.84400 D74 -0.29929 0.00000 0.00000 0.00002 0.00002 -0.29927 D75 -0.31125 0.00000 0.00000 0.00002 0.00002 -0.31123 D76 2.82866 0.00000 0.00000 0.00002 0.00002 2.82868 D77 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D78 -0.02951 0.00000 0.00000 0.00000 0.00000 -0.02951 D79 -0.01027 -0.00000 0.00000 0.00000 0.00000 -0.01027 D80 3.11375 0.00000 0.00000 0.00000 0.00000 3.11375 D81 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D82 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D83 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D84 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11766 0.00000 0.00000 -0.00000 -0.00000 -3.11766 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00591 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D92 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D93 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D95 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.016533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978096 7.926387 6.673658 2 9 0 -1.989171 10.819281 2.821709 3 9 0 2.367792 9.375944 -0.054701 4 8 0 1.084453 8.418350 4.470068 5 7 0 1.125853 11.197536 5.089221 6 7 0 2.143401 10.918489 5.935379 7 7 0 2.702026 12.623212 4.566711 8 7 0 -0.492369 7.381522 6.489992 9 7 0 3.769355 4.254748 11.990080 10 6 0 3.060347 11.796675 5.583395 11 6 0 1.480097 12.213177 4.284146 12 6 0 -0.101792 10.427939 5.115957 13 6 0 -0.055071 9.191344 4.179758 14 6 0 -1.351214 8.339301 4.373916 15 6 0 -1.369043 7.117987 3.443987 16 6 0 -1.478384 7.879584 5.803375 17 6 0 -2.193880 7.228608 8.034159 18 6 0 -0.874559 7.012698 7.765490 19 6 0 2.985413 4.722528 11.278601 20 6 0 0.120999 6.429782 8.682260 21 6 0 -0.114508 6.371272 10.060170 22 6 0 0.818185 5.809975 10.914142 23 6 0 2.013891 5.301848 10.397237 24 6 0 2.264439 5.361912 9.023763 25 6 0 1.322492 5.922385 8.177975 26 6 0 0.069886 9.649340 2.730046 27 6 0 1.179045 9.294847 1.966301 28 6 0 1.283531 9.734255 0.658461 29 6 0 0.320775 10.524768 0.057940 30 6 0 -0.791016 10.885664 0.808407 31 6 0 -0.892826 10.445743 2.114731 32 1 0 4.018951 11.848051 6.080519 33 1 0 0.824937 12.618521 3.526736 34 1 0 0.912619 7.973303 5.323007 35 1 0 -2.207692 8.974855 4.140732 36 1 0 -2.744152 7.002795 8.934761 37 1 0 -1.027622 6.781988 10.475281 38 1 0 0.628823 5.770724 11.980386 39 1 0 3.191731 4.967767 8.624606 40 1 0 1.511271 5.963584 7.112531 41 1 0 1.954028 8.677366 2.399025 42 1 0 0.441156 10.847270 -0.969008 43 1 0 -1.579456 11.502646 0.394546 44 1 0 -0.929738 11.081027 4.841481 45 1 0 -0.239924 10.104669 6.146950 46 1 0 -0.486951 6.499187 3.616878 47 1 0 -2.260058 6.514200 3.627454 48 1 0 -1.377336 7.427954 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917755 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647811 4.234231 4.799737 0.000000 5 N 5.482085 3.871441 5.596476 2.847620 0.000000 6 N 5.977245 5.175222 6.189576 3.085320 1.352499 7 N 7.665714 5.320388 5.658084 4.506300 2.188582 8 N 2.551362 5.245464 7.415608 2.764322 4.375244 9 N 9.342021 12.661466 13.163122 9.005269 10.139638 10 C 7.254695 5.837794 6.174763 4.068996 2.084573 11 C 6.630372 4.014659 5.259609 3.819923 1.343563 12 C 4.117927 2.996485 5.825911 2.421321 1.449174 13 C 4.045211 2.869706 4.882109 1.407237 2.499302 14 C 2.847114 2.994434 5.875227 2.438847 3.849290 15 C 3.697748 3.804124 5.594919 2.960310 5.057076 16 C 1.734566 4.218181 7.165837 2.938726 4.277952 17 C 1.718386 6.332808 9.531503 4.986552 5.953627 18 C 2.540038 6.338249 8.789378 4.083307 5.355085 19 C 8.187408 11.551445 12.267007 7.976771 9.148339 20 C 3.984808 7.620142 9.490123 4.756596 6.054018 21 C 4.699678 8.700256 10.839764 6.072667 7.038583 22 C 6.072286 9.922795 11.637566 6.957055 7.940415 23 C 6.758194 10.190937 11.223480 6.760753 7.982655 24 C 6.291557 9.292015 9.926814 5.609841 7.129622 25 C 4.977354 7.977235 8.988697 4.476057 6.116068 26 C 5.273598 2.369995 3.620765 2.360584 3.012919 27 C 6.427575 3.618454 2.346091 2.654439 3.657278 28 C 7.590286 4.070319 1.346332 4.037275 4.668800 29 C 7.835934 3.614001 2.350057 4.948441 5.139509 30 C 6.924002 2.343793 3.605867 4.797163 4.700746 31 C 5.610644 1.356952 4.059869 3.683418 3.672581 32 H 8.043005 6.911999 6.817518 4.792460 3.126637 33 H 6.810455 3.413727 5.071626 4.312616 2.133333 34 H 4.118752 4.772469 5.744970 0.977292 3.239723 35 H 2.847547 2.278043 6.220739 3.355053 4.117337 36 H 2.453637 7.246030 10.610100 6.049421 6.881930 37 H 4.423385 8.706404 11.363888 6.572756 7.290004 38 H 6.768907 10.780685 12.683254 7.976365 8.785526 39 H 7.115223 9.734247 9.769404 5.797183 7.454987 40 H 4.919311 7.364919 7.984174 3.631895 5.624641 41 H 6.569802 4.507247 2.584566 2.261076 3.778133 42 H 8.867535 4.502978 2.590885 5.991413 6.106852 43 H 7.360236 2.554600 4.506157 5.763608 5.426948 44 H 4.183825 2.295732 6.144397 3.359280 2.073742 45 H 3.538350 3.824625 6.766956 2.722054 2.044136 46 H 4.193639 4.642430 5.468618 2.623058 5.181063 47 H 3.433541 4.388202 6.569995 3.939739 5.961106 48 H 4.592856 3.472057 4.882123 3.366872 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432611 0.000000 9 N 9.149239 11.237294 7.628236 0.000000 10 C 1.317533 1.358382 5.739102 9.921138 0.000000 11 C 2.200627 1.319500 5.665798 11.311884 2.087752 12 C 2.439873 3.603094 3.364696 10.017366 3.477220 13 C 3.301290 4.419166 2.967131 9.999867 4.296949 14 C 4.615487 5.900663 2.476435 10.045385 5.733948 15 C 5.743528 6.938416 3.180590 10.374825 6.788718 16 C 4.729661 6.442606 1.300666 8.885579 5.999340 17 C 6.068946 8.068137 2.302819 7.749408 7.381083 18 C 5.264276 7.382548 1.381665 6.857068 6.567455 19 C 8.224898 10.370659 6.488143 1.157405 9.082100 20 C 5.637726 7.871341 2.467402 5.383581 6.859029 21 C 6.541349 8.786223 3.729552 4.825828 7.717268 22 C 7.255426 9.500470 4.874466 3.505107 8.323746 23 C 7.174372 9.384612 5.086546 2.591374 8.151744 24 C 6.358327 8.531311 4.254270 3.505655 7.340013 25 C 5.537526 7.735983 2.876124 4.827038 6.652765 26 C 4.022979 4.375547 4.426773 11.337368 4.657843 27 C 4.395427 4.489946 5.188277 11.514706 4.783493 28 C 5.476098 5.062867 6.534212 12.830040 5.627222 29 C 6.166139 5.513877 7.205032 13.913368 6.297114 30 C 5.907429 5.417127 6.681961 13.776641 6.201890 31 C 4.903011 4.865854 5.356559 12.553361 5.429938 32 H 2.098294 2.150995 6.361569 9.625148 1.081061 33 H 3.229553 2.145934 6.159735 12.257670 3.146797 34 H 3.250223 5.039407 1.919908 8.150979 4.393031 35 H 5.092198 6.131663 3.316634 10.936945 6.147860 36 H 6.943855 8.962689 3.345274 7.701461 8.240458 37 H 6.912072 9.107215 4.065522 5.629613 8.111050 38 H 8.083040 10.306179 5.830624 3.487294 9.118437 39 H 6.613776 8.678258 4.894424 3.488332 7.476645 40 H 5.131896 7.228398 2.532327 5.639995 6.225982 41 H 4.190978 4.563778 4.939643 10.716496 4.592847 42 H 7.111488 6.237763 8.277654 14.915637 7.120078 43 H 6.700876 6.082246 7.437734 14.683263 6.966949 44 H 3.266070 3.955192 4.073722 10.944497 4.121089 45 H 2.527311 4.182736 2.756254 9.189019 3.751302 46 H 5.641314 6.969608 3.005549 9.657337 6.671873 47 H 6.641892 7.926191 3.474347 10.554263 7.748352 48 H 6.090509 6.952433 4.187103 11.338899 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391034 1.551714 0.000000 14 C 4.799094 2.544424 1.563222 0.000000 15 C 5.897833 3.918825 2.562556 1.535152 0.000000 16 C 5.462664 2.976855 2.526394 1.506939 2.481672 17 C 7.239243 4.809205 4.825271 3.916772 4.665005 18 C 6.686490 4.391021 4.274990 3.672853 4.350976 19 C 10.358484 8.947666 8.922356 8.919757 9.277969 20 C 7.391767 5.362221 5.284861 4.937155 5.489386 21 C 8.368577 6.395463 6.521931 6.142969 6.775347 22 C 9.240995 7.469331 7.586051 7.340187 7.892914 23 C 9.242364 7.657992 7.620094 7.538598 7.942941 24 C 8.367736 6.821629 6.596140 6.599915 6.886211 25 C 7.400055 5.630680 5.345046 5.240330 5.575346 26 C 3.313183 2.515603 1.525463 2.537329 2.997995 27 C 3.738942 3.583961 2.536365 3.621035 3.662653 28 C 4.396509 4.719067 3.806066 4.763653 4.651899 29 C 4.696336 5.076561 4.348409 5.118541 5.091852 30 C 4.359014 4.386288 3.844260 4.417085 4.634197 31 C 3.668917 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221938 6.637959 7.639063 33 H 1.080374 2.860612 3.598109 4.874944 5.922522 34 H 4.402023 2.664045 1.930562 2.481868 3.077055 35 H 4.909897 2.738126 2.163832 1.091723 2.153310 36 H 8.162143 5.770350 5.884807 4.952558 5.661519 37 H 8.609101 6.547707 6.810614 6.305283 7.047593 38 H 10.072833 8.327294 8.545066 8.269010 8.869989 39 H 8.617729 7.278145 6.938084 7.076296 7.229310 40 H 6.859894 5.149635 4.633899 4.619293 4.804902 41 H 4.034880 3.830485 2.733434 3.865114 3.816596 42 H 5.526367 6.123515 5.431217 6.168414 6.054658 43 H 4.999471 5.062629 4.689744 5.088638 5.344960 44 H 2.720238 1.089659 2.184907 2.813062 4.225122 45 H 3.297623 1.089279 2.176735 2.737726 4.183442 46 H 6.079820 4.222638 2.784073 2.169349 1.091280 47 H 6.848237 4.710743 3.511995 2.171219 1.091845 48 H 5.884030 4.244481 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699668 0.000000 20 C 3.598323 2.533145 1.473565 4.226177 0.000000 21 C 4.717570 3.027133 2.500932 3.716510 1.399115 22 C 5.973061 4.402199 3.771728 2.451989 2.418993 23 C 6.320149 5.196334 4.265706 1.433969 2.792207 24 C 5.542409 4.933607 3.763197 2.452123 2.418947 25 C 4.161041 3.753901 2.487159 3.717370 1.398334 26 C 3.869693 6.254453 5.761906 10.288419 6.767349 27 C 4.877298 7.243264 6.561714 10.530337 7.377816 28 C 6.126836 8.530626 7.910379 11.865968 8.755134 29 C 6.576016 8.989340 8.553934 12.910055 9.549226 30 C 5.870153 8.219098 7.962904 12.722838 9.093086 31 C 4.531462 6.861656 6.611899 11.479218 7.764549 32 H 6.785737 7.984687 7.082811 8.880390 7.163848 33 H 5.739852 7.647305 7.230531 11.274119 8.085508 34 H 2.440580 4.189898 3.175294 7.094583 3.780701 35 H 2.120352 4.267123 4.331994 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820229 2.742025 2.723898 4.581610 2.158311 38 H 6.858796 5.066141 4.644136 2.672963 3.401452 39 H 6.184496 5.870676 4.631905 2.673275 3.401501 40 H 3.784572 4.022167 2.686854 4.590147 2.148079 41 H 4.899745 7.145542 6.290546 9.775038 6.920308 42 H 7.639173 10.054608 9.629460 13.928016 10.619024 43 H 6.510932 8.775455 8.659523 13.611418 9.864670 44 H 3.387549 5.160656 5.010407 9.858774 6.122884 45 H 2.569598 3.956163 3.547213 8.105805 4.479158 46 H 2.769332 4.791454 4.198204 8.597432 5.102207 47 H 2.685129 4.464729 4.392203 9.448021 5.588168 48 H 3.436934 5.698744 5.407213 10.257806 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031839 9.070838 9.025833 7.925211 6.718568 27 C 8.702373 9.609288 9.365986 8.151922 7.069581 28 C 10.082475 10.990702 10.724897 9.489881 8.430597 29 C 10.839078 11.846258 11.706691 10.527055 9.387244 30 C 10.316613 11.422698 11.445181 10.360488 9.132994 31 C 8.963096 10.091955 10.173916 9.140481 7.882343 32 H 7.932101 8.370615 8.093646 7.335598 6.839864 33 H 9.088258 10.046398 10.106983 9.216715 8.168221 34 H 5.105115 5.995807 5.839288 4.726772 3.539082 35 H 6.797044 8.065450 8.393843 7.543030 6.170827 36 H 2.929231 4.246294 5.260326 5.271281 4.275231 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263779 9.056450 8.681538 7.414563 6.433119 42 H 11.915791 12.912233 12.744282 11.544219 10.425860 43 H 11.040895 12.199062 12.305116 11.267100 10.007117 44 H 7.076800 8.229000 8.539923 7.771906 6.543418 45 H 5.409924 6.503085 6.797920 6.086184 4.904866 46 H 6.455315 7.445029 7.325374 6.172354 4.940688 47 H 6.782598 7.941495 8.097308 7.135754 5.821697 48 H 7.837354 8.942441 8.944981 7.838062 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626287 5.613439 6.430347 7.190204 7.201189 33 H 3.165573 3.688787 4.093446 4.082955 3.606024 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762666 4.037392 4.989142 5.046243 4.094209 36 H 7.309001 8.318919 9.601054 10.029757 9.215695 37 H 8.331560 9.142570 10.508438 11.151124 10.504503 38 H 10.046136 10.630338 12.013501 12.839024 12.368979 39 H 8.149164 8.191920 9.477347 10.607093 10.581906 40 H 5.904961 6.139330 7.478292 8.484629 8.322822 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144074 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987990 4.920367 4.975487 4.040185 45 H 3.461002 4.488553 5.708032 6.129185 5.423439 46 H 3.319639 3.649063 4.727843 5.433577 5.217388 47 H 4.007877 4.724284 5.633888 5.957079 5.405072 48 H 2.671972 3.194764 3.927382 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466799 0.000000 33 H 3.108927 4.161388 0.000000 34 H 4.434595 5.023624 4.981198 0.000000 35 H 2.827908 7.126648 4.780181 3.483852 0.000000 36 H 7.860923 8.795611 8.574469 5.230547 5.211480 37 H 9.129078 8.393261 9.261715 5.632911 6.806448 38 H 11.022811 9.123338 10.880946 7.018018 8.931542 39 H 9.437707 7.382072 9.493368 5.012799 8.081810 40 H 7.130739 6.479233 7.590597 2.756764 5.632942 41 H 3.363415 5.279256 4.251974 3.182752 4.521278 42 H 3.383811 7.968563 4.847301 6.933355 6.052419 43 H 2.132497 7.986974 4.103279 6.554116 4.562710 44 H 2.800020 5.158785 2.677934 3.644735 2.561283 45 H 4.098951 4.602370 3.784032 2.559289 3.028779 46 H 4.242226 7.415054 6.259027 2.653806 3.060115 47 H 4.428847 8.596129 6.840326 3.881978 2.514163 48 H 3.069511 7.887966 5.750358 3.754794 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708587 2.455974 0.000000 39 H 6.282694 4.951701 4.298197 0.000000 40 H 4.744376 4.292301 4.950951 2.470216 0.000000 41 H 8.221491 8.815248 10.099862 7.351931 5.456902 42 H 11.091024 12.233379 13.910188 11.583248 9.502989 43 H 9.723192 11.144970 13.113471 11.541350 9.239325 44 H 6.056320 7.087384 9.032850 8.286766 6.107734 45 H 4.864635 5.513178 7.318933 6.656035 4.598654 46 H 5.799005 6.885491 8.468995 6.399632 4.061940 47 H 5.351689 6.962998 8.869603 7.555461 5.164481 48 H 6.691903 8.110870 9.929661 8.105722 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974594 4.513882 0.000000 45 H 4.571384 7.186945 6.069501 1.770132 0.000000 46 H 3.490845 6.387296 6.050751 4.763293 4.411551 47 H 4.893551 6.870190 5.983269 4.909125 4.829106 48 H 3.557951 5.131631 4.544971 4.417821 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724518 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513666331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000013 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 199. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000113 0.000000734 0.000000225 2 9 0.000000248 0.000001109 0.000000708 3 9 -0.000000534 0.000000468 0.000000056 4 8 -0.000000279 0.000000124 -0.000000056 5 7 0.000000601 -0.000000276 0.000000459 6 7 0.000000671 -0.000000631 0.000000152 7 7 0.000001018 -0.000000684 0.000000434 8 7 0.000000082 -0.000000196 0.000000121 9 7 -0.000000383 -0.000002215 -0.000001023 10 6 0.000000876 -0.000000578 0.000000348 11 6 0.000001278 0.000000102 0.000000411 12 6 0.000000377 0.000000237 0.000000436 13 6 0.000000327 0.000000385 0.000000092 14 6 -0.000000279 0.000000449 0.000000104 15 6 -0.000000403 0.000000828 -0.000000092 16 6 -0.000000660 0.000000633 0.000000045 17 6 -0.000000038 0.000000261 0.000000108 18 6 -0.000000174 0.000000009 -0.000000373 19 6 -0.000000613 -0.000001563 -0.000001193 20 6 -0.000000181 -0.000000543 -0.000000313 21 6 -0.000000063 -0.000000660 -0.000000371 22 6 0.000000077 -0.000001189 -0.000000532 23 6 -0.000000411 -0.000001355 -0.000000686 24 6 -0.000000473 -0.000001228 -0.000000596 25 6 -0.000000543 -0.000000743 -0.000000550 26 6 -0.000000037 0.000000504 0.000000308 27 6 -0.000000266 0.000000436 0.000000060 28 6 0.000000055 0.000000526 -0.000000115 29 6 -0.000000112 0.000000942 0.000000492 30 6 0.000000138 0.000001137 0.000000477 31 6 0.000000280 0.000000878 0.000000468 32 1 0.000000944 -0.000001134 0.000000187 33 1 0.000000875 0.000000141 0.000000645 34 1 -0.000000153 -0.000000144 -0.000000197 35 1 -0.000000050 0.000000882 0.000000323 36 1 -0.000000028 0.000000226 0.000000054 37 1 0.000000035 -0.000000454 -0.000000193 38 1 -0.000000028 -0.000001222 -0.000000575 39 1 -0.000000690 -0.000001366 -0.000000924 40 1 -0.000000591 -0.000000604 -0.000000608 41 1 -0.000000242 0.000000068 -0.000000119 42 1 -0.000000043 0.000001105 0.000000393 43 1 0.000000295 0.000001417 0.000000720 44 1 0.000000662 0.000000485 0.000000664 45 1 0.000000613 0.000000009 0.000000337 46 1 -0.000000841 0.000000571 -0.000000291 47 1 -0.000000812 0.000001049 -0.000000056 48 1 -0.000000639 0.000001071 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000074 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.77D-11 DEPred=-2.02D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.13751806D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818174D-03 Quartic linear search produced a step of -0.78246. Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 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A76 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 -0.00000 0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 -0.00000 0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 -0.00000 0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 0.00000 2.08143 A81 2.07798 0.00000 -0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11344 0.00000 0.00000 -0.00000 0.00000 3.11344 D3 0.00683 -0.00000 -0.00000 0.00000 0.00000 0.00683 D4 -3.11455 0.00000 0.00000 -0.00000 0.00000 -3.11455 D5 1.27110 0.00000 0.00001 0.00000 0.00001 1.27111 D6 -0.83633 -0.00000 0.00001 0.00000 0.00001 -0.83632 D7 -2.93516 0.00000 0.00001 0.00000 0.00001 -2.93515 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 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0.00000 0.00000 0.00009 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 0.00000 -0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.028961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926414 6.673668 2 9 0 -1.989183 10.819267 2.821698 3 9 0 2.367800 9.375955 -0.054694 4 8 0 1.084456 8.418370 4.470076 5 7 0 1.125839 11.197546 5.089226 6 7 0 2.143366 10.918517 5.935415 7 7 0 2.702030 12.623202 4.566716 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769352 4.254718 11.990064 10 6 0 3.060323 11.796692 5.583431 11 6 0 1.480107 12.213164 4.284133 12 6 0 -0.101807 10.427950 5.115953 13 6 0 -0.055074 9.191352 4.179758 14 6 0 -1.351211 8.339297 4.373914 15 6 0 -1.369023 7.117979 3.443991 16 6 0 -1.478382 7.879587 5.803375 17 6 0 -2.193871 7.228633 8.034168 18 6 0 -0.874555 7.012706 7.765491 19 6 0 2.985412 4.722505 11.278587 20 6 0 0.121003 6.429782 8.682258 21 6 0 -0.114489 6.371298 10.060171 22 6 0 0.818203 5.809993 10.914140 23 6 0 2.013891 5.301832 10.397227 24 6 0 2.264423 5.361871 9.023750 25 6 0 1.322478 5.922352 8.177965 26 6 0 0.069883 9.649343 2.730045 27 6 0 1.179047 9.294856 1.966304 28 6 0 1.283534 9.734260 0.658463 29 6 0 0.320773 10.524764 0.057937 30 6 0 -0.791022 10.885653 0.808400 31 6 0 -0.892834 10.445736 2.114724 32 1 0 4.018915 11.848077 6.080576 33 1 0 0.824966 12.618489 3.526695 34 1 0 0.912618 7.973314 5.323010 35 1 0 -2.207694 8.974842 4.140723 36 1 0 -2.744140 7.002830 8.934774 37 1 0 -1.027589 6.782041 10.475287 38 1 0 0.628854 5.770763 11.980387 39 1 0 3.191702 4.967700 8.624586 40 1 0 1.511244 5.963532 7.112518 41 1 0 1.954033 8.677382 2.399033 42 1 0 0.441155 10.847263 -0.969012 43 1 0 -1.579466 11.502628 0.394533 44 1 0 -0.929752 11.081036 4.841470 45 1 0 -0.239945 10.104682 6.146945 46 1 0 -0.486927 6.499187 3.616891 47 1 0 -2.260034 6.514186 3.627456 48 1 0 -1.377312 7.427942 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647805 4.234231 4.799738 0.000000 5 N 5.482059 3.871452 5.596479 2.847609 0.000000 6 N 5.977205 5.175234 6.189610 3.085327 1.352499 7 N 7.665689 5.320409 5.658070 4.506273 2.188582 8 N 2.551362 5.245467 7.415606 2.764323 4.375249 9 N 9.342021 12.661475 13.163115 9.005270 10.139654 10 C 7.254658 5.837812 6.174787 4.068988 2.084573 11 C 6.630355 4.014678 5.259579 3.819893 1.343563 12 C 4.117906 2.996485 5.825911 2.421319 1.449174 13 C 4.045202 2.869706 4.882109 1.407237 2.499300 14 C 2.847115 2.994434 5.875226 2.438847 3.849290 15 C 3.697764 3.804126 5.594918 2.960308 5.057074 16 C 1.734566 4.218179 7.165836 2.938726 4.277946 17 C 1.718386 6.332802 9.531501 4.986547 5.953606 18 C 2.540037 6.338249 8.789375 4.083305 5.355078 19 C 8.187407 11.551454 12.267001 7.976771 9.148353 20 C 3.984808 7.620146 9.490119 4.756595 6.054019 21 C 4.699679 8.700253 10.839752 6.072655 7.038564 22 C 6.072286 9.922795 11.637554 6.957046 7.940402 23 C 6.758193 10.190944 11.223475 6.760753 7.982666 24 C 6.291556 9.292028 9.926817 5.609853 7.129653 25 C 4.977352 7.977247 8.988701 4.476070 6.116098 26 C 5.273591 2.369995 3.620765 2.360585 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657280 28 C 7.590284 4.070319 1.346332 4.037275 4.668804 29 C 7.835930 3.614001 2.350057 4.948442 5.139517 30 C 6.923996 2.343793 3.605867 4.797164 4.700756 31 C 5.610636 1.356952 4.059869 3.683418 3.672590 32 H 8.042962 6.912018 6.817559 4.792458 3.126637 33 H 6.810450 3.413746 5.071559 4.312575 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239721 35 H 2.847546 2.278042 6.220736 3.355054 4.117343 36 H 2.453638 7.246023 10.610098 6.049415 6.881905 37 H 4.423386 8.706393 11.363871 6.572737 7.289965 38 H 6.768909 10.780682 12.683238 7.976351 8.785503 39 H 7.115221 9.734265 9.769413 5.797204 7.455035 40 H 4.919307 7.364936 7.984187 3.631925 5.624691 41 H 6.569799 4.507247 2.584567 2.261077 3.778130 42 H 8.867532 4.502978 2.590885 5.991413 6.106860 43 H 7.360230 2.554600 4.506157 5.763608 5.426960 44 H 4.183810 2.295734 6.144393 3.359279 2.073744 45 H 3.538321 3.824623 6.766957 2.722054 2.044134 46 H 4.193654 4.642434 5.468619 2.623058 5.181057 47 H 3.433569 4.388203 6.569992 3.939739 5.961105 48 H 4.592872 3.472061 4.882118 3.366868 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432605 0.000000 9 N 9.149253 11.237295 7.628235 0.000000 10 C 1.317533 1.358382 5.739096 9.921141 0.000000 11 C 2.200627 1.319500 5.665798 11.311892 2.087752 12 C 2.439872 3.603095 3.364708 10.017388 3.477220 13 C 3.301298 4.419157 2.967135 9.999873 4.296951 14 C 4.615488 5.900659 2.476433 10.045382 5.733947 15 C 5.743532 6.938405 3.180578 10.374803 6.788716 16 C 4.729650 6.442596 1.300667 8.885579 5.999327 17 C 6.068907 8.068112 2.302819 7.749408 7.381045 18 C 5.264256 7.382533 1.381664 6.857068 6.567433 19 C 8.224907 10.370657 6.488142 1.157405 9.082100 20 C 5.637716 7.871330 2.467401 5.383581 6.859012 21 C 6.541309 8.786190 3.729550 4.825828 7.717223 22 C 7.255397 9.500443 4.874465 3.505107 8.323709 23 C 7.174377 9.384607 5.086546 2.591374 8.151739 24 C 6.358363 8.531329 4.254271 3.505655 7.340039 25 C 5.537559 7.735999 2.876125 4.827038 6.652788 26 C 4.023000 4.375545 4.426774 11.337372 4.657859 27 C 4.395455 4.489934 5.188276 11.514705 4.783511 28 C 5.476130 5.062861 6.534211 12.830037 5.627247 29 C 6.166168 5.513884 7.205032 13.913368 6.297143 30 C 5.907453 5.417143 6.681962 13.776644 6.201917 31 C 4.903030 4.865867 5.356561 12.553367 5.429959 32 H 2.098294 2.150995 6.361560 9.625145 1.081061 33 H 3.229553 2.145934 6.159736 12.257679 3.146797 34 H 3.250231 5.039388 1.919908 8.150981 4.393026 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943808 8.962660 3.345273 7.701460 8.240413 37 H 6.912006 9.107163 4.065518 5.629614 8.110981 38 H 8.082995 10.306138 5.830622 3.487293 9.118383 39 H 6.613840 8.678295 4.894426 3.488332 7.476698 40 H 5.131961 7.228435 2.532329 5.639996 6.226034 41 H 4.191006 4.563753 4.939642 10.716492 4.592859 42 H 7.111519 6.237772 8.277653 14.915636 7.120109 43 H 6.700898 6.082270 7.437735 14.683269 6.966978 44 H 3.266065 3.955200 4.073739 10.944523 4.121089 45 H 2.527299 4.182736 2.756269 9.189046 3.751295 46 H 5.641318 6.969589 3.005532 9.657307 6.671867 47 H 6.641893 7.926182 3.474335 10.554237 7.748349 48 H 6.090517 6.952424 4.187092 11.338875 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391021 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897821 3.918826 2.562555 1.535152 0.000000 16 C 5.462659 2.976854 2.526393 1.506938 2.481672 17 C 7.239228 4.809193 4.825266 3.916772 4.665012 18 C 6.686483 4.391023 4.274989 3.672852 4.350971 19 C 10.358490 8.947686 8.922361 8.919753 9.277947 20 C 7.391764 5.362230 5.284863 4.937153 5.489374 21 C 8.368558 6.395458 6.521924 6.142965 6.775340 22 C 9.240981 7.469332 7.586047 7.340183 7.892903 23 C 9.242368 7.658010 7.620099 7.538595 7.942921 24 C 8.367756 6.821662 6.596154 6.599913 6.886186 25 C 7.400075 5.630712 5.345061 5.240328 5.575322 26 C 3.313170 2.515604 1.525463 2.537328 2.997995 27 C 3.738915 3.583961 2.536365 3.621034 3.662652 28 C 4.396486 4.719066 3.806066 4.763652 4.651898 29 C 4.696326 5.076561 4.348409 5.118541 5.091852 30 C 4.359017 4.386289 3.844260 4.417085 4.634198 31 C 3.668921 3.103774 2.557281 3.122681 3.614924 32 H 3.131461 4.464035 5.221943 6.637958 7.639063 33 H 1.080374 2.860614 3.598087 4.874937 5.922503 34 H 4.402005 2.664051 1.930562 2.481864 3.077043 35 H 4.909905 2.738130 2.163833 1.091723 2.153310 36 H 8.162127 5.770335 5.884801 4.952558 5.661528 37 H 8.609067 6.547686 6.810598 6.305278 7.047592 38 H 10.072810 8.327287 8.545057 8.269006 8.869981 39 H 8.617764 7.278189 6.938105 7.076295 7.229280 40 H 6.859930 5.149682 4.633924 4.619292 4.804870 41 H 4.034843 3.830485 2.733434 3.865113 3.816593 42 H 5.526358 6.123514 5.431217 6.168414 6.054659 43 H 4.999483 5.062629 4.689744 5.088638 5.344962 44 H 2.720250 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737725 4.183440 46 H 6.079800 4.222638 2.784074 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884017 4.244481 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288421 6.767350 27 C 4.877297 7.243260 6.561712 10.530335 7.377814 28 C 6.126835 8.530623 7.910377 11.865965 8.755132 29 C 6.576015 8.989336 8.553932 12.910054 9.549225 30 C 5.870151 8.219094 7.962903 12.722841 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764551 32 H 6.785722 7.984641 7.082782 8.880384 7.163825 33 H 5.739850 7.647303 7.230531 11.274126 8.085511 34 H 2.440577 4.189892 3.175290 7.094585 3.780700 35 H 2.120352 4.267124 4.331996 9.797950 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742029 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784572 4.022163 2.686852 4.590148 2.148079 41 H 4.899744 7.145539 6.290543 9.775033 6.920305 42 H 7.639172 10.054605 9.629458 13.928014 10.619022 43 H 6.510930 8.775451 8.659522 13.611422 9.864671 44 H 3.387555 5.160651 5.010415 9.858798 6.122899 45 H 2.569594 3.956146 3.547216 8.105831 4.479172 46 H 2.769332 4.791459 4.198195 8.597403 5.102189 47 H 2.685131 4.464742 4.392199 9.447997 5.588156 48 H 3.436934 5.698750 5.407207 10.257783 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070833 9.025835 7.925222 6.718578 27 C 8.702362 9.609279 9.365984 8.151929 7.069589 28 C 10.082465 10.990693 10.724895 9.489887 8.430604 29 C 10.839069 11.846250 11.706690 10.527062 9.387250 30 C 10.316607 11.422694 11.445183 10.360497 9.133003 31 C 8.963091 10.091951 10.173920 9.140491 7.882354 32 H 7.932044 8.370565 8.093634 7.335624 6.839886 33 H 9.088250 10.046393 10.106989 9.216732 8.168237 34 H 5.105105 5.995799 5.839289 4.726784 3.539096 35 H 6.797045 8.065451 8.393845 7.543033 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056439 8.681534 7.414568 6.433126 42 H 11.915783 12.912225 12.744281 11.544224 10.425865 43 H 11.040891 12.199059 12.305120 11.267110 10.007126 44 H 7.076802 8.229007 8.539946 7.771941 6.543452 45 H 5.409920 6.503090 6.797944 6.086224 4.904905 46 H 6.455302 7.445012 7.325347 6.172320 4.940656 47 H 6.782596 7.941486 8.097287 7.135722 5.821666 48 H 7.837346 8.942429 8.944961 7.838037 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613468 6.430385 7.190243 7.201223 33 H 3.165538 3.688730 4.093387 4.082913 3.606005 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762665 4.037390 4.989140 5.046241 4.094208 36 H 7.308995 8.318915 9.601051 10.029753 9.215690 37 H 8.331545 9.142553 10.508422 11.151109 10.504490 38 H 10.046126 10.630324 12.013487 12.839013 12.368971 39 H 8.149181 8.191934 9.477359 10.607105 10.581921 40 H 5.904980 6.139348 7.478306 8.484643 8.322837 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987988 4.920364 4.975483 4.040182 45 H 3.461002 4.488554 5.708033 6.129184 5.423437 46 H 3.319641 3.649065 4.727846 5.433581 5.217392 47 H 4.007876 4.724281 5.633886 5.957077 5.405072 48 H 2.671969 3.194759 3.927379 4.236567 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466824 0.000000 33 H 3.108915 4.161388 0.000000 34 H 4.434594 5.023622 4.981173 0.000000 35 H 2.827907 7.126652 4.780191 3.483850 0.000000 36 H 7.860917 8.795555 8.574466 5.230541 5.211481 37 H 9.129065 8.393176 9.261697 5.632894 6.806448 38 H 11.022804 9.123268 10.880934 7.018007 8.931543 39 H 9.437723 7.382131 9.493393 5.012818 8.081813 40 H 7.130756 6.479289 7.590623 2.756794 5.632944 41 H 3.363415 5.279281 4.251910 3.182750 4.521276 42 H 3.383811 7.968606 4.847260 6.933354 6.052417 43 H 2.132497 7.987008 4.103277 6.554115 4.562709 44 H 2.800019 5.158784 2.677953 3.644742 2.561295 45 H 4.098950 4.602360 3.784042 2.559297 3.028779 46 H 4.242230 7.415051 6.258998 2.653793 3.060115 47 H 4.428847 8.596127 6.840314 3.881969 2.514162 48 H 3.069512 7.887972 5.750334 3.754782 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950952 2.470217 0.000000 41 H 8.221488 8.815229 10.099845 7.351944 5.456920 42 H 11.091021 12.233365 13.910177 11.583259 9.503002 43 H 9.723187 11.144959 13.113465 11.541365 9.239339 44 H 6.056311 7.087371 9.032851 8.286811 6.107779 45 H 4.864614 5.513154 7.318928 6.656087 4.598708 46 H 5.799012 6.885486 8.468981 6.399592 4.061899 47 H 5.351706 6.963007 8.869601 7.555419 5.164438 48 H 6.691912 8.110868 9.929651 8.105691 5.719907 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974590 4.513880 0.000000 45 H 4.571386 7.186944 6.069499 1.770132 0.000000 46 H 3.490845 6.387300 6.050756 4.763299 4.411549 47 H 4.893547 6.870189 5.983270 4.909134 4.829105 48 H 3.557943 5.131630 4.544974 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517468658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000010 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000012 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3433. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000085 0.000000644 0.000000239 2 9 0.000000373 0.000001096 0.000000665 3 9 -0.000000422 0.000000422 -0.000000026 4 8 -0.000000165 -0.000000043 -0.000000099 5 7 0.000000818 -0.000000048 0.000000313 6 7 0.000000694 -0.000000722 0.000000105 7 7 0.000000848 -0.000000434 0.000000444 8 7 -0.000000125 0.000000077 -0.000000065 9 7 -0.000000528 -0.000002076 -0.000001180 10 6 0.000000990 -0.000000830 0.000000315 11 6 0.000000923 -0.000000081 0.000000587 12 6 0.000000521 0.000000234 0.000000403 13 6 0.000000057 0.000000263 0.000000154 14 6 -0.000000207 0.000000644 0.000000105 15 6 -0.000000580 0.000000808 -0.000000068 16 6 -0.000000166 0.000000438 0.000000141 17 6 -0.000000074 0.000000293 0.000000066 18 6 -0.000000147 -0.000000081 -0.000000233 19 6 -0.000000254 -0.000001860 -0.000000797 20 6 -0.000000197 -0.000000524 -0.000000319 21 6 -0.000000132 -0.000000717 -0.000000395 22 6 -0.000000244 -0.000001060 -0.000000509 23 6 -0.000000375 -0.000001322 -0.000000844 24 6 -0.000000453 -0.000001168 -0.000000801 25 6 -0.000000508 -0.000000661 -0.000000557 26 6 0.000000033 0.000000562 0.000000282 27 6 -0.000000142 0.000000363 0.000000018 28 6 -0.000000124 0.000000570 0.000000032 29 6 -0.000000052 0.000000949 0.000000404 30 6 0.000000164 0.000001129 0.000000519 31 6 0.000000074 0.000000991 0.000000484 32 1 0.000001015 -0.000001138 0.000000192 33 1 0.000000939 0.000000190 0.000000738 34 1 -0.000000145 -0.000000121 -0.000000144 35 1 -0.000000014 0.000000955 0.000000355 36 1 -0.000000045 0.000000235 0.000000056 37 1 0.000000065 -0.000000534 -0.000000172 38 1 -0.000000045 -0.000001267 -0.000000501 39 1 -0.000000634 -0.000001335 -0.000000922 40 1 -0.000000540 -0.000000601 -0.000000583 41 1 -0.000000277 0.000000073 -0.000000139 42 1 -0.000000052 0.000001105 0.000000400 43 1 0.000000294 0.000001428 0.000000739 44 1 0.000000619 0.000000458 0.000000563 45 1 0.000000517 0.000000052 0.000000379 46 1 -0.000000787 0.000000560 -0.000000276 47 1 -0.000000785 0.000001045 -0.000000063 48 1 -0.000000641 0.000001041 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000619 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 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.50D-11 DEPred=-4.03D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.96360768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51041 0.48959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 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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 0.000011 0.000004 NO Predicted change in Energy=-1.998953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926406 6.673665 2 9 0 -1.989178 10.819270 2.821703 3 9 0 2.367800 9.375951 -0.054694 4 8 0 1.084456 8.418362 4.470074 5 7 0 1.125844 11.197545 5.089221 6 7 0 2.143385 10.918509 5.935391 7 7 0 2.702020 12.623217 4.566710 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769349 4.254722 11.990070 10 6 0 3.060333 11.796693 5.583406 11 6 0 1.480095 12.213177 4.284137 12 6 0 -0.101799 10.427945 5.115956 13 6 0 -0.055072 9.191349 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369030 7.117982 3.443990 16 6 0 -1.478382 7.879586 5.803376 17 6 0 -2.193874 7.228626 8.034166 18 6 0 -0.874556 7.012703 7.765492 19 6 0 2.985410 4.722508 11.278592 20 6 0 0.121001 6.429782 8.682260 21 6 0 -0.114497 6.371288 10.060172 22 6 0 0.818195 5.809985 10.914142 23 6 0 2.013889 5.301834 10.397231 24 6 0 2.264427 5.361882 9.023755 25 6 0 1.322481 5.922362 8.177970 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179049 9.294853 1.966305 28 6 0 1.283535 9.734258 0.658464 29 6 0 0.320776 10.524764 0.057940 30 6 0 -0.791019 10.885655 0.808403 31 6 0 -0.892829 10.445737 2.114728 32 1 0 4.018931 11.848076 6.080539 33 1 0 0.824942 12.618510 3.526715 34 1 0 0.912619 7.973309 5.323010 35 1 0 -2.207692 8.974846 4.140727 36 1 0 -2.744144 7.002820 8.934771 37 1 0 -1.027601 6.782022 10.475286 38 1 0 0.628842 5.770747 11.980387 39 1 0 3.191710 4.967719 8.624593 40 1 0 1.511252 5.963549 7.112523 41 1 0 1.954034 8.677376 2.399033 42 1 0 0.441157 10.847264 -0.969009 43 1 0 -1.579461 11.502632 0.394538 44 1 0 -0.929747 11.081030 4.841478 45 1 0 -0.239930 10.104677 6.146949 46 1 0 -0.486936 6.499186 3.616888 47 1 0 -2.260043 6.514192 3.627454 48 1 0 -1.377318 7.427947 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482070 3.871445 5.596473 2.847615 0.000000 6 N 5.977226 5.175227 6.189585 3.085323 1.352499 7 N 7.665699 5.320395 5.658075 4.506291 2.188582 8 N 2.551362 5.245465 7.415607 2.764323 4.375251 9 N 9.342021 12.661472 13.163118 9.005270 10.139656 10 C 7.254677 5.837801 6.174769 4.068995 2.084573 11 C 6.630359 4.014666 5.259594 3.819912 1.343563 12 C 4.117913 2.996486 5.825910 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875226 2.438847 3.849291 15 C 3.697759 3.804124 5.594919 2.960309 5.057075 16 C 1.734566 4.218178 7.165836 2.938726 4.277951 17 C 1.718386 6.332803 9.531502 4.986549 5.953616 18 C 2.540037 6.338248 8.789376 4.083306 5.355084 19 C 8.187407 11.551450 12.267003 7.976771 9.148355 20 C 3.984808 7.620143 9.490120 4.756596 6.054024 21 C 4.699679 8.700253 10.839756 6.072659 7.038576 22 C 6.072286 9.922795 11.637558 6.957049 7.940413 23 C 6.758193 10.190941 11.223477 6.760753 7.982669 24 C 6.291556 9.292022 9.926816 5.609849 7.129648 25 C 4.977352 7.977242 8.988700 4.476066 6.116093 26 C 5.273593 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070320 1.346332 4.037275 4.668798 29 C 7.835931 3.614001 2.350057 4.948441 5.139509 30 C 6.923997 2.343793 3.605867 4.797163 4.700748 31 C 5.610638 1.356952 4.059869 3.683418 3.672583 32 H 8.042984 6.912006 6.817531 4.792461 3.126637 33 H 6.810447 3.413733 5.071596 4.312600 2.133332 34 H 4.118748 4.772469 5.744968 0.977292 3.239725 35 H 2.847546 2.278041 6.220737 3.355054 4.117340 36 H 2.453638 7.246024 10.610099 6.049418 6.881917 37 H 4.423385 8.706396 11.363877 6.572744 7.289984 38 H 6.768908 10.780682 12.683243 7.976356 8.785518 39 H 7.115221 9.734258 9.769410 5.797196 7.455025 40 H 4.919308 7.364929 7.984183 3.631914 5.624678 41 H 6.569801 4.507247 2.584567 2.261076 3.778129 42 H 8.867533 4.502978 2.590885 5.991412 6.106852 43 H 7.360231 2.554600 4.506157 5.763608 5.426951 44 H 4.183811 2.295735 6.144397 3.359279 2.073743 45 H 3.538335 3.824627 6.766954 2.722052 2.044135 46 H 4.193649 4.642432 5.468620 2.623058 5.181062 47 H 3.433561 4.388200 6.569994 3.939739 5.961106 48 H 4.592867 3.472058 4.882119 3.366868 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432614 0.000000 9 N 9.149260 11.237312 7.628235 0.000000 10 C 1.317533 1.358382 5.739106 9.921158 0.000000 11 C 2.200627 1.319500 5.665803 11.311901 2.087752 12 C 2.439872 3.603095 3.364703 10.017381 3.477220 13 C 3.301293 4.419163 2.967133 9.999872 4.296951 14 C 4.615489 5.900662 2.476434 10.045383 5.733949 15 C 5.743530 6.938412 3.180583 10.374810 6.788718 16 C 4.729659 6.442604 1.300667 8.885579 5.999337 17 C 6.068929 8.068125 2.302819 7.749408 7.381066 18 C 5.264271 7.382545 1.381664 6.857068 6.567450 19 C 8.224915 10.370674 6.488142 1.157405 9.082117 20 C 5.637730 7.871344 2.467401 5.383581 6.859030 21 C 6.541335 8.786211 3.729551 4.825828 7.717253 22 C 7.255419 9.500465 4.874465 3.505107 8.323737 23 C 7.174386 9.384623 5.086546 2.591374 8.151757 24 C 6.358360 8.531338 4.254270 3.505655 7.340045 25 C 5.537556 7.736006 2.876125 4.827038 6.652793 26 C 4.022986 4.375545 4.426774 11.337371 4.657849 27 C 4.395435 4.489939 5.188277 11.514705 4.783498 28 C 5.476107 5.062862 6.534211 12.830038 5.627229 29 C 6.166147 5.513877 7.205031 13.913368 6.297123 30 C 5.907436 5.417131 6.681961 13.776643 6.201899 31 C 4.903017 4.865858 5.356559 12.553365 5.429945 32 H 2.098294 2.150995 6.361573 9.625169 1.081061 33 H 3.229553 2.145934 6.159738 12.257685 3.146797 34 H 3.250230 5.039404 1.919909 8.150980 4.393034 35 H 5.092201 6.131667 3.316635 10.936946 6.147864 36 H 6.943834 8.962674 3.345274 7.701460 8.240438 37 H 6.912042 9.107190 4.065520 5.629614 8.111018 38 H 8.083024 10.306165 5.830622 3.487293 9.118417 39 H 6.613826 8.678299 4.894425 3.488332 7.476695 40 H 5.131945 7.228435 2.532327 5.639996 6.226028 41 H 4.190985 4.563766 4.939642 10.716494 4.592850 42 H 7.111497 6.237763 8.277653 14.915636 7.120087 43 H 6.700883 6.082253 7.437734 14.683267 6.966959 44 H 3.266068 3.955196 4.073730 10.944513 4.121088 45 H 2.527305 4.182735 2.756264 9.189035 3.751298 46 H 5.641317 6.969602 3.005539 9.657317 6.671873 47 H 6.641894 7.926188 3.474341 10.554246 7.748352 48 H 6.090510 6.952427 4.187096 11.338882 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799093 2.544426 1.563223 0.000000 15 C 5.897828 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526394 1.506939 2.481673 17 C 7.239234 4.809196 4.825267 3.916772 4.665011 18 C 6.686490 4.391022 4.274989 3.672852 4.350973 19 C 10.358499 8.947679 8.922359 8.919754 9.277954 20 C 7.391771 5.362227 5.284862 4.937154 5.489379 21 C 8.368570 6.395460 6.521926 6.142966 6.775343 22 C 9.240993 7.469332 7.586048 7.340185 7.892907 23 C 9.242376 7.658004 7.620097 7.538595 7.942928 24 C 8.367759 6.821650 6.596149 6.599913 6.886194 25 C 7.400077 5.630700 5.345055 5.240328 5.575330 26 C 3.313177 2.515603 1.525463 2.537328 2.997995 27 C 3.738929 3.583960 2.536365 3.621035 3.662653 28 C 4.396496 4.719066 3.806066 4.763652 4.651898 29 C 4.696329 5.076561 4.348408 5.118540 5.091851 30 C 4.359013 4.386289 3.844260 4.417084 4.634196 31 C 3.668917 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221941 6.637961 7.639065 33 H 1.080374 2.860613 3.598100 4.874941 5.922513 34 H 4.402019 2.664049 1.930562 2.481866 3.077048 35 H 4.909901 2.738129 2.163833 1.091723 2.153309 36 H 8.162133 5.770340 5.884803 4.952558 5.661526 37 H 8.609083 6.547693 6.810604 6.305280 7.047593 38 H 10.072825 8.327290 8.545060 8.269007 8.869984 39 H 8.617764 7.278174 6.938097 7.076294 7.229290 40 H 6.859926 5.149665 4.633915 4.619291 4.804880 41 H 4.034863 3.830484 2.733434 3.865114 3.816595 42 H 5.526360 6.123514 5.431217 6.168413 6.054658 43 H 4.999474 5.062630 4.689744 5.088637 5.344960 44 H 2.720244 1.089659 2.184908 2.813066 4.225126 45 H 3.297625 1.089279 2.176735 2.737728 4.183443 46 H 6.079813 4.222639 2.784075 2.169349 1.091280 47 H 6.848233 4.710745 3.511995 2.171219 1.091845 48 H 5.884022 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288420 6.767349 27 C 4.877298 7.243261 6.561713 10.530336 7.377814 28 C 6.126835 8.530624 7.910377 11.865966 8.755133 29 C 6.576015 8.989337 8.553932 12.910054 9.549225 30 C 5.870151 8.219094 7.962903 12.722840 9.093085 31 C 4.531460 6.861652 6.611898 11.479221 7.764549 32 H 6.785734 7.984668 7.082804 8.880408 7.163848 33 H 5.739851 7.647300 7.230532 11.274132 8.085513 34 H 2.440579 4.189895 3.175292 7.094584 3.780700 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820228 2.742028 2.723898 4.581611 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184496 5.870675 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590148 2.148079 41 H 4.899745 7.145540 6.290544 9.775035 6.920306 42 H 7.639172 10.054605 9.629458 13.928015 10.619022 43 H 6.510930 8.775451 8.659522 13.611421 9.864670 44 H 3.387550 5.160648 5.010408 9.858788 6.122891 45 H 2.569598 3.956153 3.547215 8.105821 4.479166 46 H 2.769332 4.791458 4.198198 8.597412 5.102196 47 H 2.685131 4.464740 4.392202 9.448006 5.588162 48 H 3.436934 5.698749 5.407209 10.257790 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070834 9.025834 7.925218 6.718574 27 C 8.702366 9.609282 9.365985 8.151926 7.069586 28 C 10.082468 10.990696 10.724896 9.489885 8.430601 29 C 10.839072 11.846253 11.706690 10.527059 9.387247 30 C 10.316609 11.422695 11.445182 10.360493 9.132999 31 C 8.963092 10.091952 10.173919 9.140487 7.882349 32 H 7.932081 8.370602 8.093658 7.335633 6.839894 33 H 9.088255 10.046399 10.106994 9.216735 8.168238 34 H 5.105109 5.995802 5.839289 4.726779 3.539091 35 H 6.797045 8.065451 8.393844 7.543032 6.170828 36 H 2.929233 4.246296 5.260326 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263771 9.056443 8.681535 7.414566 6.433124 42 H 11.915785 12.912227 12.744281 11.544222 10.425863 43 H 11.040892 12.199060 12.305118 11.267106 10.007122 44 H 7.076798 8.229002 8.539936 7.771927 6.543437 45 H 5.409921 6.503087 6.797934 6.086207 4.904889 46 H 6.455306 7.445018 7.325356 6.172331 4.940667 47 H 6.782599 7.941491 8.097295 7.135734 5.821678 48 H 7.837349 8.942433 8.944967 7.838045 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626295 5.613449 6.430359 7.190217 7.201201 33 H 3.165557 3.688762 4.093419 4.082935 3.606014 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037391 4.989141 5.046241 4.094207 36 H 7.308997 8.318916 9.601052 10.029753 9.215691 37 H 8.331550 9.142559 10.508427 11.151114 10.504494 38 H 10.046130 10.630329 12.013492 12.839017 12.368974 39 H 8.149175 8.191929 9.477354 10.607100 10.581915 40 H 5.904973 6.139341 7.478301 8.484637 8.322831 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739916 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319641 3.649066 4.727846 5.433580 5.217390 47 H 4.007876 4.724282 5.633886 5.957076 5.405069 48 H 2.671969 3.194760 3.927379 4.236566 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466808 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023629 4.981190 0.000000 35 H 2.827907 7.126652 4.780184 3.483851 0.000000 36 H 7.860918 8.795586 8.574463 5.230543 5.211480 37 H 9.129069 8.393223 9.261703 5.632900 6.806448 38 H 11.022806 9.123313 10.880941 7.018011 8.931543 39 H 9.437717 7.382129 9.493395 5.012811 8.081811 40 H 7.130749 6.479283 7.590622 2.756783 5.632942 41 H 3.363415 5.279264 4.251946 3.182750 4.521277 42 H 3.383811 7.968577 4.847282 6.933354 6.052417 43 H 2.132497 7.986986 4.103276 6.554115 4.562708 44 H 2.800022 5.158784 2.677943 3.644739 2.561289 45 H 4.098952 4.602364 3.784036 2.559292 3.028783 46 H 4.242228 7.415055 6.259016 2.653799 3.060115 47 H 4.428844 8.596131 6.840320 3.881973 2.514162 48 H 3.069509 7.887967 5.750345 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708590 2.455975 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744372 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815236 10.099851 7.351939 5.456914 42 H 11.091021 12.233370 13.910180 11.583255 9.502996 43 H 9.723187 11.144963 13.113467 11.541359 9.239333 44 H 6.056309 7.087372 9.032848 8.286794 6.107760 45 H 4.864623 5.513163 7.318929 6.656066 4.598686 46 H 5.799010 6.885488 8.468986 6.399605 4.061913 47 H 5.351702 6.963005 8.869603 7.555434 5.164454 48 H 6.691910 8.110869 9.929654 8.105701 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974595 4.513884 0.000000 45 H 4.571383 7.186944 6.069502 1.770132 0.000000 46 H 3.490848 6.387299 6.050754 4.763297 4.411551 47 H 4.893550 6.870187 5.983266 4.909129 4.829108 48 H 3.557946 5.131629 4.544971 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515078989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000004 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000040 0.000000711 0.000000229 2 9 0.000000323 0.000001111 0.000000661 3 9 -0.000000374 0.000000417 -0.000000073 4 8 -0.000000159 -0.000000039 -0.000000052 5 7 0.000000593 -0.000000352 0.000000422 6 7 0.000000697 -0.000000419 0.000000337 7 7 0.000001177 -0.000000626 0.000000514 8 7 -0.000000228 -0.000000014 -0.000000145 9 7 -0.000000442 -0.000002130 -0.000001106 10 6 0.000000902 -0.000000712 0.000000201 11 6 0.000000967 -0.000000016 0.000000518 12 6 0.000000480 0.000000109 0.000000369 13 6 0.000000051 0.000000403 0.000000137 14 6 -0.000000139 0.000000635 0.000000187 15 6 -0.000000605 0.000000833 -0.000000062 16 6 -0.000000227 0.000000532 0.000000042 17 6 -0.000000085 0.000000249 0.000000067 18 6 -0.000000173 -0.000000062 -0.000000108 19 6 -0.000000547 -0.000001690 -0.000001073 20 6 -0.000000233 -0.000000508 -0.000000339 21 6 -0.000000066 -0.000000683 -0.000000292 22 6 -0.000000070 -0.000001127 -0.000000574 23 6 -0.000000333 -0.000001358 -0.000000701 24 6 -0.000000523 -0.000001177 -0.000000695 25 6 -0.000000389 -0.000000802 -0.000000569 26 6 0.000000014 0.000000536 0.000000201 27 6 -0.000000198 0.000000389 0.000000067 28 6 -0.000000175 0.000000577 0.000000127 29 6 -0.000000027 0.000000962 0.000000336 30 6 0.000000131 0.000001132 0.000000553 31 6 0.000000235 0.000000907 0.000000482 32 1 0.000000963 -0.000001135 0.000000176 33 1 0.000000893 0.000000213 0.000000594 34 1 -0.000000161 -0.000000122 -0.000000170 35 1 -0.000000022 0.000000941 0.000000354 36 1 -0.000000033 0.000000243 0.000000074 37 1 0.000000056 -0.000000479 -0.000000156 38 1 -0.000000051 -0.000001213 -0.000000532 39 1 -0.000000657 -0.000001364 -0.000000947 40 1 -0.000000538 -0.000000624 -0.000000591 41 1 -0.000000300 0.000000107 -0.000000154 42 1 -0.000000059 0.000001106 0.000000395 43 1 0.000000264 0.000001427 0.000000725 44 1 0.000000655 0.000000474 0.000000591 45 1 0.000000539 0.000000035 0.000000326 46 1 -0.000000772 0.000000555 -0.000000274 47 1 -0.000000758 0.000001041 -0.000000071 48 1 -0.000000636 0.000001007 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000048 Search for a local minimum. Step number 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= 6.37D-12 DEPred=-2.00D-11 R=-3.18D-01 Trust test=-3.18D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.13468536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 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2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.541539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926431 6.673676 2 9 0 -1.989194 10.819253 2.821686 3 9 0 2.367811 9.375962 -0.054684 4 8 0 1.084456 8.418386 4.470085 5 7 0 1.125827 11.197555 5.089230 6 7 0 2.143335 10.918542 5.935446 7 7 0 2.702034 12.623194 4.566721 8 7 0 -0.492369 7.381517 6.489987 9 7 0 3.769353 4.254692 11.990046 10 6 0 3.060303 11.796705 5.583462 11 6 0 1.480115 12.213155 4.284121 12 6 0 -0.101820 10.427960 5.115949 13 6 0 -0.055078 9.191359 4.179760 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369013 7.117976 3.443995 16 6 0 -1.478382 7.879592 5.803377 17 6 0 -2.193865 7.228651 8.034175 18 6 0 -0.874552 7.012713 7.765493 19 6 0 2.985414 4.722486 11.278572 20 6 0 0.121006 6.429784 8.682256 21 6 0 -0.114472 6.371318 10.060172 22 6 0 0.818219 5.810007 10.914137 23 6 0 2.013893 5.301820 10.397217 24 6 0 2.264411 5.361840 9.023736 25 6 0 1.322466 5.922327 8.177956 26 6 0 0.069881 9.649344 2.730045 27 6 0 1.179051 9.294862 1.966310 28 6 0 1.283540 9.734262 0.658467 29 6 0 0.320776 10.524757 0.057935 30 6 0 -0.791026 10.885641 0.808391 31 6 0 -0.892839 10.445728 2.114718 32 1 0 4.018884 11.848099 6.080627 33 1 0 0.824992 12.618464 3.526660 34 1 0 0.912616 7.973326 5.323017 35 1 0 -2.207697 8.974835 4.140718 36 1 0 -2.744131 7.002853 8.934784 37 1 0 -1.027561 6.782082 10.475293 38 1 0 0.628882 5.770792 11.980387 39 1 0 3.191679 4.967648 8.624567 40 1 0 1.511221 5.963494 7.112506 41 1 0 1.954040 8.677395 2.399045 42 1 0 0.441159 10.847253 -0.969015 43 1 0 -1.579472 11.502608 0.394519 44 1 0 -0.929764 11.081045 4.841457 45 1 0 -0.239965 10.104697 6.146941 46 1 0 -0.486914 6.499189 3.616900 47 1 0 -2.260021 6.514178 3.627458 48 1 0 -1.377298 7.427935 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917738 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647800 4.234230 4.799738 0.000000 5 N 5.482042 3.871463 5.596478 2.847601 0.000000 6 N 5.977175 5.175245 6.189636 3.085334 1.352499 7 N 7.665674 5.320430 5.658056 4.506252 2.188582 8 N 2.551362 5.245469 7.415602 2.764322 4.375251 9 N 9.342020 12.661483 13.163101 9.005266 10.139666 10 C 7.254632 5.837829 6.174806 4.068983 2.084573 11 C 6.630346 4.014696 5.259552 3.819869 1.343564 12 C 4.117893 2.996487 5.825909 2.421318 1.449174 13 C 4.045196 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994432 5.875226 2.438848 3.849290 15 C 3.697775 3.804122 5.594918 2.960310 5.057073 16 C 1.734565 4.218177 7.165835 2.938725 4.277942 17 C 1.718387 6.332800 9.531499 4.986541 5.953592 18 C 2.540037 6.338250 8.789370 4.083300 5.355073 19 C 8.187407 11.551460 12.266987 7.976767 9.148363 20 C 3.984808 7.620149 9.490112 4.756591 6.054019 21 C 4.699680 8.700253 10.839738 6.072643 7.038549 22 C 6.072287 9.922797 11.637539 6.957035 7.940393 23 C 6.758192 10.190949 11.223463 6.760749 7.982674 24 C 6.291554 9.292037 9.926811 5.609858 7.129677 25 C 4.977350 7.977256 8.988698 4.476076 6.116120 26 C 5.273588 2.369995 3.620764 2.360585 3.012927 27 C 6.427570 3.618454 2.346091 2.654439 3.657280 28 C 7.590284 4.070320 1.346331 4.037276 4.668806 29 C 7.835929 3.614001 2.350056 4.948442 5.139522 30 C 6.923994 2.343793 3.605867 4.797164 4.700765 31 C 5.610633 1.356952 4.059869 3.683418 3.672598 32 H 8.042930 6.912035 6.817590 4.792457 3.126637 33 H 6.810452 3.413766 5.071502 4.312543 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239717 35 H 2.847546 2.278040 6.220737 3.355054 4.117346 36 H 2.453639 7.246021 10.610096 6.049409 6.881889 37 H 4.423388 8.706388 11.363854 6.572718 7.289935 38 H 6.768911 10.780681 12.683219 7.976335 8.785486 39 H 7.115218 9.734278 9.769411 5.797215 7.455072 40 H 4.919303 7.364947 7.984190 3.631943 5.624728 41 H 6.569798 4.507247 2.584567 2.261077 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106865 43 H 7.360228 2.554601 4.506157 5.763608 5.426970 44 H 4.183805 2.295736 6.144388 3.359278 2.073745 45 H 3.538302 3.824620 6.766957 2.722054 2.044133 46 H 4.193664 4.642431 5.468620 2.623060 5.181055 47 H 3.433586 4.388199 6.569993 3.939740 5.961104 48 H 4.592882 3.472056 4.882118 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445784 6.432599 0.000000 9 N 9.149262 11.237292 7.628234 0.000000 10 C 1.317533 1.358382 5.739089 9.921140 0.000000 11 C 2.200627 1.319500 5.665797 11.311897 2.087752 12 C 2.439871 3.603096 3.364718 10.017406 3.477219 13 C 3.301305 4.419151 2.967137 9.999876 4.296954 14 C 4.615489 5.900656 2.476432 10.045378 5.733946 15 C 5.743537 6.938397 3.180570 10.374785 6.788716 16 C 4.729640 6.442589 1.300667 8.885578 5.999317 17 C 6.068877 8.068095 2.302819 7.749407 7.381016 18 C 5.264239 7.382520 1.381664 6.857067 6.567414 19 C 8.224914 10.370653 6.488141 1.157405 9.082096 20 C 5.637706 7.871319 2.467401 5.383580 6.858997 21 C 6.541277 8.786163 3.729548 4.825828 7.717186 22 C 7.255372 9.500419 4.874463 3.505107 8.323677 23 C 7.174379 9.384601 5.086544 2.591374 8.151732 24 C 6.358391 8.531340 4.254270 3.505655 7.340056 25 C 5.537584 7.736009 2.876126 4.827037 6.652803 26 C 4.023017 4.375545 4.426774 11.337370 4.657872 27 C 4.395477 4.489923 5.188274 11.514697 4.783525 28 C 5.476155 5.062855 6.534208 12.830028 5.627267 29 C 6.166192 5.513890 7.205030 13.913362 6.297167 30 C 5.907474 5.417158 6.681961 13.776644 6.201941 31 C 4.903047 4.865880 5.356561 12.553368 5.429977 32 H 2.098294 2.150995 6.361551 9.625140 1.081061 33 H 3.229553 2.145934 6.159737 12.257685 3.146797 34 H 3.250236 5.039372 1.919906 8.150979 4.393019 35 H 5.092202 6.131676 3.316637 10.936947 6.147868 36 H 6.943772 8.962640 3.345273 7.701460 8.240378 37 H 6.911953 9.107123 4.065516 5.629614 8.110924 38 H 8.082958 10.306105 5.830620 3.487293 9.118338 39 H 6.613890 8.678321 4.894426 3.488332 7.476738 40 H 5.132011 7.228462 2.532329 5.639996 6.226073 41 H 4.191027 4.563731 4.939638 10.716481 4.592867 42 H 7.111544 6.237779 8.277651 14.915628 7.120135 43 H 6.700918 6.082292 7.437736 14.683271 6.967003 44 H 3.266061 3.955206 4.073754 10.944547 4.121089 45 H 2.527289 4.182736 2.756283 9.189072 3.751289 46 H 5.641325 6.969576 3.005522 9.657284 6.671866 47 H 6.641895 7.926177 3.474327 10.554217 7.748348 48 H 6.090526 6.952417 4.187085 11.338856 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391011 1.551714 0.000000 14 C 4.799088 2.544427 1.563223 0.000000 15 C 5.897812 3.918827 2.562556 1.535152 0.000000 16 C 5.462656 2.976855 2.526393 1.506938 2.481673 17 C 7.239221 4.809187 4.825262 3.916772 4.665017 18 C 6.686479 4.391027 4.274988 3.672851 4.350967 19 C 10.358494 8.947703 8.922363 8.919750 9.277931 20 C 7.391762 5.362240 5.284863 4.937152 5.489366 21 C 8.368544 6.395456 6.521918 6.142962 6.775335 22 C 9.240970 7.469335 7.586042 7.340180 7.892895 23 C 9.242370 7.658025 7.620100 7.538592 7.942907 24 C 8.367771 6.821688 6.596162 6.599910 6.886166 25 C 7.400089 5.630738 5.345070 5.240326 5.575304 26 C 3.313161 2.515603 1.525463 2.537328 2.997994 27 C 3.738892 3.583959 2.536365 3.621035 3.662651 28 C 4.396466 4.719065 3.806066 4.763653 4.651898 29 C 4.696318 5.076560 4.348408 5.118540 5.091851 30 C 4.359022 4.386288 3.844260 4.417084 4.634196 31 C 3.668926 3.103774 2.557280 3.122680 3.614921 32 H 3.131461 4.464034 5.221947 6.637958 7.639066 33 H 1.080374 2.860616 3.598071 4.874934 5.922488 34 H 4.401989 2.664054 1.930563 2.481863 3.077040 35 H 4.909912 2.738131 2.163833 1.091722 2.153309 36 H 8.162118 5.770327 5.884796 4.952559 5.661534 37 H 8.609042 6.547671 6.810586 6.305274 7.047593 38 H 10.072792 8.327284 8.545049 8.269002 8.869975 39 H 8.617789 7.278225 6.938118 7.076292 7.229256 40 H 6.859955 5.149719 4.633941 4.619290 4.804846 41 H 4.034812 3.830483 2.733433 3.865114 3.816594 42 H 5.526350 6.123513 5.431216 6.168414 6.054658 43 H 4.999495 5.062630 4.689744 5.088637 5.344960 44 H 2.720260 1.089659 2.184910 2.813076 4.225134 45 H 3.297631 1.089279 2.176735 2.737724 4.183440 46 H 6.079785 4.222640 2.784075 2.169349 1.091280 47 H 6.848223 4.710746 3.511995 2.171219 1.091845 48 H 5.884007 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288420 6.767348 27 C 4.877296 7.243257 6.561708 10.530328 7.377809 28 C 6.126835 8.530621 7.910373 11.865956 8.755127 29 C 6.576014 8.989335 8.553929 12.910048 9.549221 30 C 5.870150 8.219092 7.962902 12.722840 9.093085 31 C 4.531459 6.861649 6.611898 11.479224 7.764551 32 H 6.785710 7.984604 7.082757 8.880375 7.163803 33 H 5.739851 7.647305 7.230532 11.274131 8.085514 34 H 2.440574 4.189886 3.175285 7.094582 3.780695 35 H 2.120352 4.267125 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686850 4.590148 2.148079 41 H 4.899743 7.145535 6.290537 9.775022 6.920297 42 H 7.639171 10.054604 9.629455 13.928007 10.619018 43 H 6.510930 8.775451 8.659522 13.611424 9.864672 44 H 3.387562 5.160653 5.010425 9.858821 6.122915 45 H 2.569593 3.956137 3.547221 8.105856 4.479186 46 H 2.769332 4.791462 4.198189 8.597381 5.102177 47 H 2.685132 4.464751 4.392197 9.447978 5.588147 48 H 3.436934 5.698755 5.407203 10.257766 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025834 7.925226 6.718583 27 C 8.702351 9.609268 9.365978 8.151928 7.069590 28 C 10.082454 10.990681 10.724887 9.489884 8.430603 29 C 10.839061 11.846242 11.706685 10.527061 9.387251 30 C 10.316602 11.422689 11.445182 10.360500 9.133006 31 C 8.963086 10.091948 10.173921 9.140497 7.882359 32 H 7.931995 8.370522 8.093621 7.335641 6.839899 33 H 9.088245 10.046390 10.106993 9.216744 8.168248 34 H 5.105093 5.995789 5.839286 4.726789 3.539103 35 H 6.797046 8.065452 8.393846 7.543034 6.170830 36 H 2.929238 4.246299 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263753 9.056424 8.681523 7.414565 6.433125 42 H 11.915774 12.912216 12.744274 11.544222 10.425865 43 H 11.040888 12.199057 12.305121 11.267114 10.007131 44 H 7.076808 8.229018 8.539967 7.771971 6.543480 45 H 5.409921 6.503097 6.797966 6.086259 4.904939 46 H 6.455294 7.444999 7.325327 6.172295 4.940633 47 H 6.782595 7.941481 8.097270 7.135698 5.821643 48 H 7.837341 8.942420 8.944945 7.838017 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626326 5.613490 6.430415 7.190275 7.201252 33 H 3.165511 3.688683 4.093338 4.082879 3.605992 34 H 3.200428 3.617310 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989141 5.046241 4.094207 36 H 7.308992 8.318912 9.601049 10.029751 9.215689 37 H 8.331533 9.142537 10.508407 11.151097 10.504481 38 H 10.046117 10.630310 12.013473 12.839002 12.368965 39 H 8.149190 8.191938 9.477360 10.607107 10.581927 40 H 5.904991 6.139355 7.478311 8.484648 8.322844 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987984 4.920359 4.975478 4.040179 45 H 3.461001 4.488554 5.708032 6.129183 5.423436 46 H 3.319640 3.649065 4.727846 5.433580 5.217391 47 H 4.007875 4.724281 5.633886 5.957075 5.405069 48 H 2.671967 3.194758 3.927378 4.236565 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466846 0.000000 33 H 3.108908 4.161388 0.000000 34 H 4.434594 5.023618 4.981153 0.000000 35 H 2.827906 7.126654 4.780199 3.483849 0.000000 36 H 7.860915 8.795510 8.574470 5.230533 5.211482 37 H 9.129057 8.393106 9.261685 5.632876 6.806448 38 H 11.022798 9.123209 10.880927 7.017993 8.931544 39 H 9.437732 7.382175 9.493411 5.012830 8.081814 40 H 7.130765 6.479330 7.590641 2.756814 5.632944 41 H 3.363415 5.279298 4.251857 3.182749 4.521277 42 H 3.383811 7.968642 4.847227 6.933353 6.052417 43 H 2.132497 7.987038 4.103278 6.554115 4.562708 44 H 2.800017 5.158782 2.677969 3.644747 2.561302 45 H 4.098948 4.602352 3.784050 2.559303 3.028777 46 H 4.242228 7.415053 6.258975 2.653790 3.060115 47 H 4.428844 8.596127 6.840305 3.881966 2.514161 48 H 3.069509 7.887980 5.750315 3.754778 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708597 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815211 10.099827 7.351946 5.456928 42 H 11.091020 12.233353 13.910165 11.583260 9.503005 43 H 9.723187 11.144953 13.113461 11.541372 9.239346 44 H 6.056312 7.087366 9.032856 8.286848 6.107815 45 H 4.864602 5.513139 7.318928 6.656131 4.598753 46 H 5.799017 6.885483 8.468971 6.399562 4.061868 47 H 5.351717 6.963015 8.869599 7.555388 5.164405 48 H 6.691918 8.110868 9.929645 8.105667 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974585 4.513877 0.000000 45 H 4.571386 7.186943 6.069497 1.770132 0.000000 46 H 3.490847 6.387299 6.050754 4.763304 4.411551 47 H 4.893548 6.870187 5.983266 4.909139 4.829104 48 H 3.557944 5.131629 4.544971 4.417829 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521120114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000009 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 0.000000697 0.000000311 2 9 0.000000396 0.000001122 0.000000643 3 9 -0.000000224 0.000000361 -0.000000159 4 8 -0.000000030 -0.000000135 -0.000000174 5 7 0.000000801 0.000000031 0.000000390 6 7 0.000000788 -0.000000683 0.000000274 7 7 0.000000906 -0.000000269 0.000000601 8 7 -0.000000327 0.000000245 -0.000000256 9 7 -0.000000461 -0.000002089 -0.000001141 10 6 0.000000942 -0.000000937 0.000000140 11 6 0.000000765 -0.000000345 0.000000427 12 6 0.000000545 0.000000201 0.000000362 13 6 -0.000000129 0.000000264 0.000000185 14 6 -0.000000114 0.000000838 0.000000152 15 6 -0.000000735 0.000000819 -0.000000047 16 6 0.000000200 0.000000238 0.000000116 17 6 -0.000000066 0.000000294 -0.000000031 18 6 -0.000000220 -0.000000173 0.000000089 19 6 -0.000000457 -0.000001803 -0.000000937 20 6 -0.000000239 -0.000000468 -0.000000444 21 6 -0.000000120 -0.000000718 -0.000000280 22 6 -0.000000241 -0.000001048 -0.000000528 23 6 -0.000000274 -0.000001357 -0.000000758 24 6 -0.000000492 -0.000001162 -0.000000793 25 6 -0.000000376 -0.000000726 -0.000000582 26 6 0.000000030 0.000000617 0.000000225 27 6 -0.000000104 0.000000367 0.000000042 28 6 -0.000000372 0.000000637 0.000000241 29 6 0.000000009 0.000000957 0.000000282 30 6 0.000000144 0.000001132 0.000000584 31 6 0.000000147 0.000000944 0.000000451 32 1 0.000001024 -0.000001134 0.000000214 33 1 0.000000966 0.000000215 0.000000717 34 1 -0.000000181 -0.000000149 -0.000000148 35 1 0.000000002 0.000000960 0.000000388 36 1 -0.000000062 0.000000271 0.000000070 37 1 0.000000084 -0.000000537 -0.000000139 38 1 -0.000000074 -0.000001231 -0.000000502 39 1 -0.000000633 -0.000001348 -0.000000960 40 1 -0.000000504 -0.000000641 -0.000000562 41 1 -0.000000303 0.000000092 -0.000000167 42 1 -0.000000064 0.000001104 0.000000404 43 1 0.000000270 0.000001426 0.000000747 44 1 0.000000629 0.000000442 0.000000540 45 1 0.000000425 0.000000087 0.000000369 46 1 -0.000000718 0.000000546 -0.000000247 47 1 -0.000000731 0.000001052 -0.000000078 48 1 -0.000000645 0.000000994 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000050 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 5.28D-11 DEPred=-2.54D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.08102499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 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-0.00149 D11 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 -0.00001 -0.00001 -3.11614 D13 0.03453 0.00000 0.00000 -0.00000 -0.00000 0.03453 D14 -1.55923 0.00000 0.00000 0.00003 0.00003 -1.55920 D15 2.58161 0.00000 0.00000 0.00003 0.00003 2.58164 D16 0.54199 0.00000 0.00000 0.00003 0.00003 0.54202 D17 1.55269 0.00000 0.00000 0.00003 0.00003 1.55273 D18 -0.58966 0.00000 0.00000 0.00004 0.00004 -0.58962 D19 -2.62928 0.00000 0.00000 0.00004 0.00004 -2.62924 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13342 0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 -0.00000 0.00000 0.00000 0.00000 -3.12024 D28 0.01303 -0.00000 0.00000 -0.00000 -0.00000 0.01303 D29 -3.14058 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0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.778009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926414 6.673669 2 9 0 -1.989181 10.819265 2.821697 3 9 0 2.367805 9.375952 -0.054691 4 8 0 1.084455 8.418367 4.470077 5 7 0 1.125840 11.197547 5.089223 6 7 0 2.143373 10.918516 5.935403 7 7 0 2.702021 12.623215 4.566716 8 7 0 -0.492369 7.381519 6.489990 9 7 0 3.769351 4.254711 11.990061 10 6 0 3.060324 11.796697 5.583420 11 6 0 1.480099 12.213173 4.284135 12 6 0 -0.101805 10.427949 5.115953 13 6 0 -0.055073 9.191351 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369028 7.117981 3.443992 16 6 0 -1.478382 7.879588 5.803377 17 6 0 -2.193871 7.228635 8.034169 18 6 0 -0.874555 7.012707 7.765493 19 6 0 2.985411 4.722500 11.278586 20 6 0 0.121002 6.429783 8.682259 21 6 0 -0.114491 6.371293 10.060172 22 6 0 0.818201 5.809987 10.914140 23 6 0 2.013891 5.301830 10.397227 24 6 0 2.264424 5.361874 9.023750 25 6 0 1.322479 5.922356 8.177966 26 6 0 0.069885 9.649341 2.730046 27 6 0 1.179050 9.294854 1.966306 28 6 0 1.283538 9.734257 0.658465 29 6 0 0.320778 10.524760 0.057938 30 6 0 -0.791019 10.885650 0.808399 31 6 0 -0.892831 10.445734 2.114724 32 1 0 4.018919 11.848082 6.080561 33 1 0 0.824952 12.618502 3.526705 34 1 0 0.912618 7.973312 5.323012 35 1 0 -2.207693 8.974845 4.140725 36 1 0 -2.744140 7.002832 8.934776 37 1 0 -1.027592 6.782033 10.475288 38 1 0 0.628851 5.770752 11.980387 39 1 0 3.191704 4.967705 8.624586 40 1 0 1.511246 5.963540 7.112519 41 1 0 1.954036 8.677380 2.399036 42 1 0 0.441160 10.847259 -0.969011 43 1 0 -1.579462 11.502624 0.394531 44 1 0 -0.929751 11.081034 4.841469 45 1 0 -0.239942 10.104683 6.146946 46 1 0 -0.486933 6.499187 3.616891 47 1 0 -2.260040 6.514189 3.627458 48 1 0 -1.377316 7.427944 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799737 0.000000 5 N 5.482061 3.871450 5.596475 2.847613 0.000000 6 N 5.977212 5.175231 6.189596 3.085325 1.352499 7 N 7.665691 5.320404 5.658075 4.506285 2.188582 8 N 2.551362 5.245467 7.415606 2.764322 4.375250 9 N 9.342021 12.661476 13.163111 9.005268 10.139660 10 C 7.254664 5.837807 6.174778 4.068993 2.084573 11 C 6.630354 4.014674 5.259587 3.819904 1.343563 12 C 4.117907 2.996486 5.825910 2.421320 1.449174 13 C 4.045203 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697763 3.804122 5.594921 2.960309 5.057075 16 C 1.734566 4.218179 7.165837 2.938725 4.277948 17 C 1.718386 6.332803 9.531502 4.986546 5.953608 18 C 2.540037 6.338249 8.789374 4.083304 5.355081 19 C 8.187407 11.551454 12.266997 7.976770 9.148358 20 C 3.984808 7.620146 9.490117 4.756594 6.054022 21 C 4.699680 8.700255 10.839752 6.072656 7.038571 22 C 6.072287 9.922797 11.637553 6.957046 7.940410 23 C 6.758193 10.190944 11.223472 6.760752 7.982671 24 C 6.291556 9.292026 9.926812 5.609850 7.129654 25 C 4.977352 7.977245 8.988697 4.476066 6.116097 26 C 5.273592 2.369995 3.620765 2.360584 3.012922 27 C 6.427572 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070319 1.346332 4.037275 4.668801 29 C 7.835931 3.614001 2.350057 4.948441 5.139513 30 C 6.923997 2.343793 3.605867 4.797163 4.700753 31 C 5.610637 1.356952 4.059869 3.683418 3.672587 32 H 8.042969 6.912013 6.817545 4.792461 3.126637 33 H 6.810446 3.413742 5.071579 4.312589 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239724 35 H 2.847546 2.278041 6.220739 3.355054 4.117340 36 H 2.453638 7.246024 10.610099 6.049415 6.881908 37 H 4.423387 8.706398 11.363873 6.572739 7.289975 38 H 6.768909 10.780685 12.683238 7.976352 8.785513 39 H 7.115221 9.734262 9.769407 5.797199 7.455034 40 H 4.919307 7.364931 7.984181 3.631918 5.624686 41 H 6.569800 4.507247 2.584567 2.261077 3.778128 42 H 8.867534 4.502978 2.590885 5.991413 6.106856 43 H 7.360231 2.554600 4.506157 5.763608 5.426956 44 H 4.183810 2.295734 6.144392 3.359279 2.073743 45 H 3.538324 3.824624 6.766956 2.722055 2.044135 46 H 4.193653 4.642430 5.468621 2.623059 5.181060 47 H 3.433566 4.388199 6.569996 3.939739 5.961105 48 H 4.592871 3.472056 4.882122 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432611 0.000000 9 N 9.149261 11.237308 7.628235 0.000000 10 C 1.317533 1.358382 5.739102 9.921155 0.000000 11 C 2.200627 1.319500 5.665801 11.311901 2.087752 12 C 2.439872 3.603095 3.364707 10.017389 3.477220 13 C 3.301295 4.419162 2.967134 9.999873 4.296952 14 C 4.615488 5.900662 2.476434 10.045381 5.733948 15 C 5.743531 6.938411 3.180580 10.374803 6.788718 16 C 4.729653 6.442600 1.300667 8.885578 5.999331 17 C 6.068915 8.068115 2.302819 7.749408 7.381052 18 C 5.264262 7.382538 1.381664 6.857068 6.567440 19 C 8.224916 10.370670 6.488142 1.157405 9.082113 20 C 5.637723 7.871337 2.467401 5.383581 6.859021 21 C 6.541323 8.786201 3.729550 4.825828 7.717238 22 C 7.255410 9.500455 4.874465 3.505107 8.323724 23 C 7.174385 9.384618 5.086546 2.591374 8.151752 24 C 6.358365 8.531337 4.254270 3.505655 7.340046 25 C 5.537560 7.736005 2.876125 4.827037 6.652793 26 C 4.022993 4.375548 4.426774 11.337370 4.657855 27 C 4.395444 4.489939 5.188276 11.514702 4.783505 28 C 5.476117 5.062864 6.534211 12.830034 5.627239 29 C 6.166157 5.513884 7.205031 13.913366 6.297134 30 C 5.907445 5.417140 6.681961 13.776643 6.201910 31 C 4.903024 4.865865 5.356560 12.553366 5.429953 32 H 2.098294 2.150995 6.361567 9.625163 1.081061 33 H 3.229553 2.145934 6.159738 12.257686 3.146797 34 H 3.250231 5.039399 1.919907 8.150979 4.393031 35 H 5.092200 6.131669 3.316636 10.936947 6.147864 36 H 6.943817 8.962663 3.345273 7.701461 8.240420 37 H 6.912023 9.107176 4.065520 5.629614 8.110998 38 H 8.083011 10.306153 5.830622 3.487293 9.118401 39 H 6.613838 8.678302 4.894425 3.488332 7.476702 40 H 5.131956 7.228438 2.532327 5.639995 6.226034 41 H 4.190994 4.563763 4.939641 10.716489 4.592855 42 H 7.111508 6.237771 8.277652 14.915633 7.120100 43 H 6.700891 6.082265 7.437735 14.683268 6.966970 44 H 3.266067 3.955196 4.073737 10.944524 4.121088 45 H 2.527303 4.182735 2.756269 9.189048 3.751297 46 H 5.641318 6.969599 3.005535 9.657308 6.671872 47 H 6.641893 7.926187 3.474337 10.554238 7.748351 48 H 6.090514 6.952429 4.187093 11.338876 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391026 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976854 2.526393 1.506939 2.481673 17 C 7.239229 4.809193 4.825266 3.916772 4.665012 18 C 6.686486 4.391023 4.274989 3.672852 4.350972 19 C 10.358499 8.947687 8.922360 8.919753 9.277948 20 C 7.391769 5.362230 5.284862 4.937154 5.489376 21 C 8.368565 6.395461 6.521926 6.142966 6.775341 22 C 9.240989 7.469335 7.586048 7.340184 7.892904 23 C 9.242375 7.658011 7.620098 7.538595 7.942922 24 C 8.367761 6.821659 6.596151 6.599912 6.886188 25 C 7.400078 5.630709 5.345057 5.240328 5.575324 26 C 3.313175 2.515603 1.525463 2.537329 2.997995 27 C 3.738923 3.583959 2.536365 3.621035 3.662654 28 C 4.396492 4.719065 3.806066 4.763653 4.651899 29 C 4.696329 5.076560 4.348409 5.118541 5.091852 30 C 4.359017 4.386288 3.844260 4.417084 4.634196 31 C 3.668920 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221943 6.637960 7.639066 33 H 1.080374 2.860613 3.598095 4.874940 5.922509 34 H 4.402013 2.664051 1.930562 2.481865 3.077046 35 H 4.909903 2.738128 2.163833 1.091723 2.153310 36 H 8.162127 5.770336 5.884801 4.952558 5.661528 37 H 8.609076 6.547692 6.810602 6.305280 7.047593 38 H 10.072820 8.327292 8.545059 8.269007 8.869981 39 H 8.617768 7.278185 6.938100 7.076293 7.229282 40 H 6.859930 5.149675 4.633919 4.619290 4.804873 41 H 4.034854 3.830484 2.733434 3.865115 3.816597 42 H 5.526361 6.123514 5.431217 6.168414 6.054659 43 H 4.999481 5.062630 4.689744 5.088637 5.344960 44 H 2.720245 1.089659 2.184908 2.813068 4.225127 45 H 3.297625 1.089279 2.176735 2.737725 4.183442 46 H 6.079808 4.222639 2.784074 2.169349 1.091280 47 H 6.848232 4.710744 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288420 6.767349 27 C 4.877298 7.243260 6.561711 10.530333 7.377813 28 C 6.126836 8.530623 7.910376 11.865962 8.755131 29 C 6.576016 8.989337 8.553932 12.910052 9.549224 30 C 5.870151 8.219094 7.962903 12.722840 9.093086 31 C 4.531460 6.861652 6.611898 11.479222 7.764550 32 H 6.785727 7.984650 7.082791 8.880401 7.163836 33 H 5.739850 7.647300 7.230531 11.274133 8.085513 34 H 2.440577 4.189892 3.175289 7.094583 3.780698 35 H 2.120352 4.267124 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820228 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290542 9.775030 6.920303 42 H 7.639172 10.054605 9.629458 13.928012 10.619021 43 H 6.510930 8.775452 8.659522 13.611422 9.864671 44 H 3.387553 5.160650 5.010414 9.858799 6.122899 45 H 2.569596 3.956148 3.547217 8.105833 4.479172 46 H 2.769332 4.791459 4.198197 8.597404 5.102191 47 H 2.685131 4.464742 4.392201 9.447998 5.588158 48 H 3.436934 5.698750 5.407208 10.257784 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070833 9.025834 7.925218 6.718575 27 C 8.702363 9.609279 9.365982 8.151925 7.069585 28 C 10.082466 10.990692 10.724893 9.489883 8.430600 29 C 10.839070 11.846251 11.706688 10.527058 9.387247 30 C 10.316609 11.422695 11.445182 10.360494 9.133000 31 C 8.963093 10.091953 10.173920 9.140489 7.882351 32 H 7.932061 8.370584 8.093650 7.335633 6.839893 33 H 9.088254 10.046398 10.106995 9.216737 8.168239 34 H 5.105106 5.995799 5.839288 4.726780 3.539092 35 H 6.797046 8.065452 8.393845 7.543032 6.170828 36 H 2.929234 4.246297 5.260326 5.271279 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056438 8.681531 7.414564 6.433122 42 H 11.915784 12.912225 12.744279 11.544220 10.425862 43 H 11.040893 12.199061 12.305119 11.267107 10.007123 44 H 7.076805 8.229010 8.539946 7.771938 6.543448 45 H 5.409924 6.503094 6.797945 6.086222 4.904902 46 H 6.455303 7.445013 7.325349 6.172323 4.940659 47 H 6.782596 7.941487 8.097288 7.135725 5.821669 48 H 7.837347 8.942430 8.944962 7.838038 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626303 5.613459 6.430373 7.190231 7.201213 33 H 3.165550 3.688748 4.093405 4.082927 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308996 8.318915 9.601052 10.029754 9.215691 37 H 8.331548 9.142555 10.508424 11.151112 10.504494 38 H 10.046128 10.630325 12.013488 12.839014 12.368974 39 H 8.149176 8.191928 9.477352 10.607099 10.581916 40 H 5.904974 6.139341 7.478301 8.484637 8.322831 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920363 4.975483 4.040182 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319640 3.649066 4.727846 5.433580 5.217390 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671970 3.194762 3.927382 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466818 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023627 4.981183 0.000000 35 H 2.827907 7.126651 4.780187 3.483850 0.000000 36 H 7.860918 8.795565 8.574462 5.230540 5.211481 37 H 9.129069 8.393197 9.261701 5.632896 6.806450 38 H 11.022807 9.123291 10.880940 7.018008 8.931544 39 H 9.437719 7.382137 9.493398 5.012814 8.081811 40 H 7.130751 6.479290 7.590624 2.756787 5.632941 41 H 3.363415 5.279273 4.251930 3.182750 4.521278 42 H 3.383811 7.968593 4.847274 6.933354 6.052418 43 H 2.132497 7.986999 4.103279 6.554115 4.562709 44 H 2.800019 5.158783 2.677946 3.644741 2.561291 45 H 4.098950 4.602362 3.784038 2.559297 3.028779 46 H 4.242227 7.415056 6.259009 2.653797 3.060115 47 H 4.428845 8.596130 6.840318 3.881971 2.514162 48 H 3.069509 7.887973 5.750341 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708591 2.455975 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815231 10.099845 7.351938 5.456914 42 H 11.091021 12.233368 13.910178 11.583253 9.502996 43 H 9.723188 11.144963 13.113468 11.541360 9.239334 44 H 6.056311 7.087377 9.032855 8.286806 6.107772 45 H 4.864616 5.513161 7.318933 6.656083 4.598702 46 H 5.799012 6.885487 8.468981 6.399595 4.061903 47 H 5.351705 6.963006 8.869600 7.555423 5.164443 48 H 6.691912 8.110869 9.929652 8.105693 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974590 4.513880 0.000000 45 H 4.571385 7.186944 6.069500 1.770132 0.000000 46 H 3.490849 6.387299 6.050753 4.763297 4.411551 47 H 4.893551 6.870189 5.983267 4.909130 4.829106 48 H 3.557949 5.131630 4.544970 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515982310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2433 611. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000766 0.000000249 2 9 0.000000282 0.000001127 0.000000684 3 9 -0.000000427 0.000000435 -0.000000025 4 8 -0.000000190 0.000000002 -0.000000072 5 7 0.000000603 -0.000000603 0.000000448 6 7 0.000000559 -0.000000255 0.000000241 7 7 0.000001546 -0.000000781 0.000000342 8 7 -0.000000213 -0.000000097 0.000000019 9 7 -0.000000346 -0.000002213 -0.000001001 10 6 0.000000885 -0.000000601 0.000000353 11 6 0.000000763 0.000000074 0.000000690 12 6 0.000000509 0.000000213 0.000000376 13 6 0.000000155 0.000000419 0.000000179 14 6 -0.000000193 0.000000553 0.000000098 15 6 -0.000000574 0.000000798 -0.000000096 16 6 -0.000000173 0.000000487 0.000000153 17 6 0.000000009 0.000000210 0.000000077 18 6 -0.000000146 0.000000030 -0.000000305 19 6 -0.000000785 -0.000001506 -0.000001323 20 6 -0.000000250 -0.000000507 -0.000000393 21 6 -0.000000044 -0.000000676 -0.000000290 22 6 0.000000091 -0.000001185 -0.000000577 23 6 -0.000000312 -0.000001390 -0.000000623 24 6 -0.000000548 -0.000001203 -0.000000580 25 6 -0.000000422 -0.000000806 -0.000000545 26 6 0.000000034 0.000000499 0.000000240 27 6 -0.000000198 0.000000406 0.000000049 28 6 -0.000000133 0.000000578 0.000000044 29 6 -0.000000033 0.000000949 0.000000396 30 6 0.000000157 0.000001137 0.000000477 31 6 0.000000209 0.000000896 0.000000456 32 1 0.000000931 -0.000001122 0.000000157 33 1 0.000000878 0.000000207 0.000000539 34 1 -0.000000161 -0.000000128 -0.000000161 35 1 -0.000000045 0.000000946 0.000000350 36 1 -0.000000050 0.000000241 0.000000076 37 1 0.000000041 -0.000000442 -0.000000157 38 1 -0.000000050 -0.000001183 -0.000000565 39 1 -0.000000690 -0.000001379 -0.000000956 40 1 -0.000000560 -0.000000640 -0.000000590 41 1 -0.000000283 0.000000100 -0.000000141 42 1 -0.000000058 0.000001103 0.000000404 43 1 0.000000265 0.000001418 0.000000727 44 1 0.000000659 0.000000456 0.000000622 45 1 0.000000559 0.000000030 0.000000286 46 1 -0.000000789 0.000000568 -0.000000272 47 1 -0.000000768 0.000001046 -0.000000067 48 1 -0.000000638 0.000001025 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000094 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.59D-11 DEPred=-1.78D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.14294859D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29422 0.70578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 -0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 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 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.154448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926429 6.673675 2 9 0 -1.989191 10.819255 2.821687 3 9 0 2.367812 9.375960 -0.054684 4 8 0 1.084456 8.418381 4.470083 5 7 0 1.125829 11.197553 5.089228 6 7 0 2.143345 10.918535 5.935434 7 7 0 2.702028 12.623202 4.566721 8 7 0 -0.492369 7.381518 6.489988 9 7 0 3.769352 4.254695 11.990048 10 6 0 3.060307 11.796704 5.583451 11 6 0 1.480109 12.213161 4.284125 12 6 0 -0.101817 10.427957 5.115949 13 6 0 -0.055077 9.191357 4.179759 14 6 0 -1.351212 8.339297 4.373915 15 6 0 -1.369017 7.117977 3.443995 16 6 0 -1.478382 7.879591 5.803377 17 6 0 -2.193866 7.228649 8.034174 18 6 0 -0.874552 7.012712 7.765493 19 6 0 2.985413 4.722488 11.278575 20 6 0 0.121005 6.429784 8.682257 21 6 0 -0.114476 6.371312 10.060173 22 6 0 0.818215 5.810002 10.914138 23 6 0 2.013893 5.301822 10.397219 24 6 0 2.264414 5.361847 9.023739 25 6 0 1.322469 5.922334 8.177958 26 6 0 0.069882 9.649343 2.730045 27 6 0 1.179052 9.294860 1.966310 28 6 0 1.283540 9.734261 0.658467 29 6 0 0.320778 10.524757 0.057935 30 6 0 -0.791023 10.885642 0.808393 31 6 0 -0.892836 10.445729 2.114719 32 1 0 4.018892 11.848096 6.080610 33 1 0 0.824980 12.618476 3.526673 34 1 0 0.912616 7.973322 5.323016 35 1 0 -2.207696 8.974838 4.140720 36 1 0 -2.744133 7.002850 8.934783 37 1 0 -1.027568 6.782071 10.475293 38 1 0 0.628875 5.770782 11.980387 39 1 0 3.191685 4.967660 8.624571 40 1 0 1.511227 5.963505 7.112509 41 1 0 1.954040 8.677392 2.399043 42 1 0 0.441161 10.847254 -0.969014 43 1 0 -1.579469 11.502611 0.394521 44 1 0 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6.332801 9.531500 4.986542 5.953595 18 C 2.540037 6.338250 8.789371 4.083301 5.355074 19 C 8.187407 11.551459 12.266989 7.976768 9.148363 20 C 3.984808 7.620148 9.490113 4.756591 6.054020 21 C 4.699681 8.700254 10.839741 6.072646 7.038555 22 C 6.072287 9.922798 11.637542 6.957037 7.940398 23 C 6.758193 10.190949 11.223464 6.760750 7.982674 24 C 6.291555 9.292035 9.926810 5.609856 7.129672 25 C 4.977350 7.977253 8.988697 4.476074 6.116115 26 C 5.273589 2.369995 3.620765 2.360584 3.012926 27 C 6.427571 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037275 4.668804 29 C 7.835930 3.614001 2.350057 4.948441 5.139520 30 C 6.923995 2.343793 3.605867 4.797163 4.700762 31 C 5.610634 1.356952 4.059869 3.683418 3.672595 32 H 8.042939 6.912030 6.817577 4.792459 3.126637 33 H 6.810449 3.413760 5.071525 4.312557 2.133332 34 H 4.118740 4.772469 5.744967 0.977292 3.239719 35 H 2.847546 2.278040 6.220739 3.355054 4.117344 36 H 2.453638 7.246021 10.610097 6.049410 6.881892 37 H 4.423388 8.706392 11.363858 6.572723 7.289945 38 H 6.768910 10.780683 12.683223 7.976339 8.785493 39 H 7.115219 9.734274 9.769409 5.797211 7.455064 40 H 4.919304 7.364943 7.984187 3.631937 5.624719 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106863 43 H 7.360229 2.554600 4.506157 5.763608 5.426967 44 H 4.183806 2.295735 6.144387 3.359279 2.073744 45 H 3.538306 3.824621 6.766956 2.722056 2.044133 46 H 4.193662 4.642430 5.468622 2.623060 5.181056 47 H 3.433582 4.388198 6.569996 3.939740 5.961104 48 H 4.592879 3.472055 4.882121 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445785 6.432602 0.000000 9 N 9.149264 11.237298 7.628234 0.000000 10 C 1.317533 1.358382 5.739093 9.921146 0.000000 11 C 2.200627 1.319500 5.665798 11.311899 2.087752 12 C 2.439871 3.603095 3.364715 10.017403 3.477219 13 C 3.301302 4.419155 2.967136 9.999875 4.296953 14 C 4.615488 5.900658 2.476432 10.045379 5.733946 15 C 5.743535 6.938402 3.180573 10.374789 6.788717 16 C 4.729643 6.442592 1.300667 8.885578 5.999320 17 C 6.068885 8.068099 2.302819 7.749407 7.381024 18 C 5.264244 7.382524 1.381664 6.857067 6.567420 19 C 8.224916 10.370659 6.488141 1.157405 9.082102 20 C 5.637710 7.871324 2.467401 5.383580 6.859003 21 C 6.541289 8.786172 3.729549 4.825828 7.717199 22 C 7.255382 9.500429 4.874464 3.505107 8.323689 23 C 7.174382 9.384607 5.086545 2.591374 8.151739 24 C 6.358386 8.531341 4.254270 3.505655 7.340055 25 C 5.537578 7.736009 2.876125 4.827037 6.652802 26 C 4.023010 4.375547 4.426774 11.337370 4.657867 27 C 4.395467 4.489928 5.188274 11.514698 4.783520 28 C 5.476143 5.062859 6.534209 12.830029 5.627259 29 C 6.166182 5.513889 7.205030 13.913363 6.297158 30 C 5.907466 5.417154 6.681961 13.776644 6.201932 31 C 4.903040 4.865877 5.356561 12.553368 5.429971 32 H 2.098294 2.150995 6.361555 9.625148 1.081061 33 H 3.229553 2.145934 6.159737 12.257686 3.146797 34 H 3.250235 5.039381 1.919906 8.150979 4.393023 35 H 5.092201 6.131674 3.316636 10.936947 6.147866 36 H 6.943782 8.962644 3.345273 7.701460 8.240387 37 H 6.911971 9.107135 4.065517 5.629614 8.110942 38 H 8.082972 10.306117 5.830620 3.487293 9.118354 39 H 6.613878 8.678319 4.894425 3.488332 7.476731 40 H 5.131998 7.228458 2.532329 5.639996 6.226065 41 H 4.191016 4.563741 4.939639 10.716482 4.592863 42 H 7.111534 6.237778 8.277651 14.915629 7.120125 43 H 6.700910 6.082285 7.437736 14.683270 6.966994 44 H 3.266063 3.955203 4.073750 10.944543 4.121088 45 H 2.527294 4.182735 2.756280 9.189068 3.751291 46 H 5.641323 6.969583 3.005525 9.657290 6.671868 47 H 6.641894 7.926180 3.474329 10.554221 7.748349 48 H 6.090523 6.952422 4.187087 11.338861 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897816 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239221 4.809188 4.825262 3.916772 4.665016 18 C 6.686480 4.391026 4.274988 3.672851 4.350968 19 C 10.358497 8.947700 8.922363 8.919751 9.277935 20 C 7.391764 5.362238 5.284863 4.937152 5.489368 21 C 8.368549 6.395457 6.521920 6.142964 6.775337 22 C 9.240975 7.469335 7.586044 7.340182 7.892897 23 C 9.242373 7.658023 7.620100 7.538592 7.942910 24 C 8.367770 6.821682 6.596160 6.599911 6.886172 25 C 7.400087 5.630731 5.345067 5.240327 5.575309 26 C 3.313166 2.515603 1.525463 2.537329 2.997994 27 C 3.738902 3.583959 2.536365 3.621035 3.662653 28 C 4.396474 4.719065 3.806066 4.763653 4.651899 29 C 4.696322 5.076559 4.348408 5.118541 5.091852 30 C 4.359021 4.386288 3.844260 4.417084 4.634196 31 C 3.668925 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221946 6.637958 7.639066 33 H 1.080374 2.860615 3.598078 4.874936 5.922495 34 H 4.401996 2.664054 1.930563 2.481863 3.077042 35 H 4.909909 2.738130 2.163833 1.091722 2.153310 36 H 8.162118 5.770328 5.884797 4.952559 5.661533 37 H 8.609050 6.547677 6.810590 6.305276 7.047593 38 H 10.072799 8.327286 8.545052 8.269004 8.869977 39 H 8.617786 7.278216 6.938114 7.076292 7.229262 40 H 6.859950 5.149709 4.633935 4.619290 4.804853 41 H 4.034824 3.830483 2.733434 3.865115 3.816596 42 H 5.526354 6.123513 5.431217 6.168414 6.054659 43 H 4.999492 5.062629 4.689744 5.088638 5.344960 44 H 2.720255 1.089659 2.184909 2.813074 4.225131 45 H 3.297629 1.089279 2.176735 2.737724 4.183440 46 H 6.079792 4.222640 2.784075 2.169349 1.091280 47 H 6.848226 4.710745 3.511995 2.171219 1.091845 48 H 5.884012 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869691 6.254447 5.761902 10.288420 6.767348 27 C 4.877297 7.243258 6.561709 10.530329 7.377809 28 C 6.126835 8.530622 7.910374 11.865957 8.755127 29 C 6.576015 8.989335 8.553930 12.910049 9.549222 30 C 5.870151 8.219093 7.962902 12.722840 9.093086 31 C 4.531460 6.861650 6.611898 11.479224 7.764551 32 H 6.785714 7.984615 7.082765 8.880384 7.163811 33 H 5.739850 7.647302 7.230532 11.274133 8.085513 34 H 2.440574 4.189887 3.175286 7.094582 3.780695 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899744 7.145536 6.290539 9.775023 6.920298 42 H 7.639172 10.054604 9.629456 13.928008 10.619019 43 H 6.510930 8.775451 8.659523 13.611423 9.864672 44 H 3.387560 5.160653 5.010423 9.858817 6.122912 45 H 2.569593 3.956139 3.547220 8.105852 4.479184 46 H 2.769332 4.791462 4.198191 8.597386 5.102181 47 H 2.685132 4.464749 4.392198 9.447983 5.588150 48 H 3.436934 5.698754 5.407205 10.257770 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070828 9.025834 7.925224 6.718580 27 C 8.702354 9.609270 9.365978 8.151927 7.069588 28 C 10.082457 10.990683 10.724888 9.489883 8.430602 29 C 10.839063 11.846244 11.706685 10.527060 9.387249 30 C 10.316604 11.422691 11.445182 10.360498 9.133005 31 C 8.963088 10.091950 10.173921 9.140495 7.882357 32 H 7.932012 8.370538 8.093630 7.335641 6.839899 33 H 9.088247 10.046392 10.106995 9.216743 8.168247 34 H 5.105096 5.995791 5.839286 4.726787 3.539100 35 H 6.797046 8.065452 8.393845 7.543033 6.170830 36 H 2.929238 4.246299 5.260326 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263756 9.056427 8.681525 7.414564 6.433124 42 H 11.915777 12.912218 12.744275 11.544221 10.425864 43 H 11.040890 12.199059 12.305121 11.267112 10.007129 44 H 7.076809 8.229018 8.539963 7.771964 6.543473 45 H 5.409922 6.503098 6.797963 6.086251 4.904931 46 H 6.455297 7.445003 7.325333 6.172302 4.940639 47 H 6.782596 7.941482 8.097275 7.135704 5.821649 48 H 7.837343 8.942423 8.944950 7.838023 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626320 5.613481 6.430403 7.190263 7.201241 33 H 3.165523 3.688702 4.093358 4.082894 3.605999 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308993 8.318913 9.601050 10.029752 9.215689 37 H 8.331537 9.142542 10.508411 11.151102 10.504485 38 H 10.046120 10.630313 12.013476 12.839005 12.368967 39 H 8.149186 8.191935 9.477357 10.607105 10.581924 40 H 5.904986 6.139351 7.478308 8.484645 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920359 4.975478 4.040179 45 H 3.461001 4.488554 5.708032 6.129183 5.423436 46 H 3.319640 3.649066 4.727847 5.433580 5.217390 47 H 4.007876 4.724283 5.633888 5.957077 5.405069 48 H 2.671968 3.194761 3.927381 4.236567 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466839 0.000000 33 H 3.108912 4.161389 0.000000 34 H 4.434594 5.023621 4.981162 0.000000 35 H 2.827907 7.126653 4.780196 3.483849 0.000000 36 H 7.860916 8.795522 8.574466 5.230534 5.211482 37 H 9.129060 8.393128 9.261688 5.632881 6.806448 38 H 11.022801 9.123230 10.880930 7.017997 8.931544 39 H 9.437729 7.382168 9.493410 5.012826 8.081813 40 H 7.130762 6.479322 7.590638 2.756807 5.632943 41 H 3.363415 5.279291 4.251878 3.182749 4.521278 42 H 3.383811 7.968629 4.847241 6.933353 6.052418 43 H 2.132497 7.987028 4.103280 6.554115 4.562709 44 H 2.800017 5.158782 2.677961 3.644746 2.561298 45 H 4.098948 4.602355 3.784046 2.559303 3.028776 46 H 4.242228 7.415054 6.258985 2.653791 3.060115 47 H 4.428844 8.596128 6.840310 3.881967 2.514162 48 H 3.069509 7.887979 5.750323 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292300 4.950951 2.470218 0.000000 41 H 8.221485 8.815216 10.099831 7.351943 5.456924 42 H 11.091020 12.233357 13.910168 11.583258 9.503002 43 H 9.723187 11.144956 13.113463 11.541369 9.239343 44 H 6.056311 7.087370 9.032857 8.286838 6.107805 45 H 4.864604 5.513145 7.318931 6.656121 4.598742 46 H 5.799017 6.885485 8.468974 6.399570 4.061877 47 H 5.351715 6.963013 8.869599 7.555396 5.164414 48 H 6.691917 8.110869 9.929647 8.105674 5.719890 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974585 4.513877 0.000000 45 H 4.571386 7.186943 6.069497 1.770132 0.000000 46 H 3.490848 6.387299 6.050753 4.763301 4.411551 47 H 4.893551 6.870189 5.983267 4.909137 4.829104 48 H 3.557947 5.131630 4.544970 4.417826 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519583556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000077 0.000000698 0.000000297 2 9 0.000000410 0.000001108 0.000000642 3 9 -0.000000310 0.000000383 -0.000000107 4 8 -0.000000078 -0.000000074 -0.000000122 5 7 0.000000781 0.000000063 0.000000207 6 7 0.000000797 -0.000000745 0.000000333 7 7 0.000000838 -0.000000503 0.000000370 8 7 -0.000000250 0.000000133 -0.000000224 9 7 -0.000000482 -0.000002094 -0.000001139 10 6 0.000000972 -0.000000777 0.000000279 11 6 0.000000862 -0.000000079 0.000000596 12 6 0.000000472 0.000000150 0.000000363 13 6 -0.000000062 0.000000230 0.000000185 14 6 -0.000000147 0.000000741 0.000000153 15 6 -0.000000665 0.000000833 -0.000000049 16 6 0.000000024 0.000000383 0.000000091 17 6 -0.000000119 0.000000249 0.000000013 18 6 -0.000000204 -0.000000087 -0.000000019 19 6 -0.000000429 -0.000001776 -0.000000954 20 6 -0.000000231 -0.000000506 -0.000000342 21 6 -0.000000122 -0.000000694 -0.000000302 22 6 -0.000000216 -0.000001081 -0.000000543 23 6 -0.000000301 -0.000001359 -0.000000752 24 6 -0.000000483 -0.000001153 -0.000000774 25 6 -0.000000386 -0.000000750 -0.000000582 26 6 0.000000012 0.000000602 0.000000213 27 6 -0.000000101 0.000000357 0.000000013 28 6 -0.000000285 0.000000620 0.000000155 29 6 -0.000000013 0.000000955 0.000000340 30 6 0.000000171 0.000001121 0.000000563 31 6 0.000000082 0.000000976 0.000000451 32 1 0.000001026 -0.000001148 0.000000195 33 1 0.000000988 0.000000183 0.000000759 34 1 -0.000000175 -0.000000137 -0.000000142 35 1 -0.000000003 0.000000949 0.000000373 36 1 -0.000000045 0.000000247 0.000000068 37 1 0.000000074 -0.000000527 -0.000000156 38 1 -0.000000069 -0.000001237 -0.000000503 39 1 -0.000000638 -0.000001342 -0.000000951 40 1 -0.000000515 -0.000000618 -0.000000580 41 1 -0.000000300 0.000000087 -0.000000152 42 1 -0.000000059 0.000001104 0.000000404 43 1 0.000000276 0.000001426 0.000000743 44 1 0.000000633 0.000000455 0.000000571 45 1 0.000000482 0.000000041 0.000000376 46 1 -0.000000743 0.000000546 -0.000000261 47 1 -0.000000749 0.000001046 -0.000000075 48 1 -0.000000641 0.000001005 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000619 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 0.000000041 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.50D-11 DEPred=-5.15D-11 R= 4.85D-01 Trust test= 4.85D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.22328366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71272 0.28728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 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-3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.937364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926426 6.673674 2 9 0 -1.989188 10.819257 2.821690 3 9 0 2.367811 9.375959 -0.054686 4 8 0 1.084456 8.418377 4.470082 5 7 0 1.125832 11.197553 5.089225 6 7 0 2.143353 10.918533 5.935423 7 7 0 2.702024 12.623208 4.566715 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769350 4.254695 11.990052 10 6 0 3.060312 11.796705 5.583438 11 6 0 1.480103 12.213167 4.284126 12 6 0 -0.101813 10.427955 5.115950 13 6 0 -0.055075 9.191355 4.179760 14 6 0 -1.351211 8.339297 4.373916 15 6 0 -1.369019 7.117978 3.443995 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193867 7.228646 8.034174 18 6 0 -0.874553 7.012711 7.765494 19 6 0 2.985411 4.722488 11.278579 20 6 0 0.121004 6.429783 8.682258 21 6 0 -0.114480 6.371307 10.060173 22 6 0 0.818211 5.809997 10.914139 23 6 0 2.013891 5.301821 10.397222 24 6 0 2.264416 5.361852 9.023742 25 6 0 1.322471 5.922338 8.177961 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179052 9.294859 1.966309 28 6 0 1.283540 9.734260 0.658467 29 6 0 0.320778 10.524758 0.057936 30 6 0 -0.791022 10.885644 0.808395 31 6 0 -0.892835 10.445730 2.114720 32 1 0 4.018900 11.848096 6.080590 33 1 0 0.824968 12.618484 3.526682 34 1 0 0.912617 7.973320 5.323015 35 1 0 -2.207695 8.974840 4.140722 36 1 0 -2.744134 7.002846 8.934782 37 1 0 -1.027574 6.782061 10.475292 38 1 0 0.628868 5.770773 11.980387 39 1 0 3.191688 4.967669 8.624576 40 1 0 1.511232 5.963513 7.112512 41 1 0 1.954040 8.677389 2.399042 42 1 0 0.441162 10.847255 -0.969013 43 1 0 -1.579467 11.502614 0.394524 44 1 0 -0.929759 11.081039 4.841462 45 1 0 -0.239953 10.104691 6.146944 46 1 0 -0.486922 6.499188 3.616897 47 1 0 -2.260029 6.514183 3.627459 48 1 0 -1.377306 7.427938 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917740 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482050 3.871456 5.596475 2.847608 0.000000 6 N 5.977193 5.175238 6.189614 3.085331 1.352499 7 N 7.665680 5.320415 5.658062 4.506269 2.188582 8 N 2.551362 5.245469 7.415604 2.764322 4.375252 9 N 9.342020 12.661481 13.163106 9.005268 10.139669 10 C 7.254647 5.837817 6.174788 4.068989 2.084573 11 C 6.630348 4.014684 5.259569 3.819888 1.343563 12 C 4.117898 2.996487 5.825909 2.421319 1.449174 13 C 4.045199 2.869706 4.882108 1.407236 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697770 3.804122 5.594921 2.960310 5.057074 16 C 1.734565 4.218178 7.165837 2.938725 4.277945 17 C 1.718386 6.332801 9.531501 4.986543 5.953600 18 C 2.540037 6.338250 8.789373 4.083302 5.355078 19 C 8.187407 11.551459 12.266992 7.976769 9.148366 20 C 3.984808 7.620148 9.490115 4.756593 6.054023 21 C 4.699680 8.700255 10.839745 6.072649 7.038562 22 C 6.072287 9.922798 11.637546 6.957040 7.940404 23 C 6.758193 10.190948 11.223468 6.760751 7.982677 24 C 6.291555 9.292033 9.926812 5.609855 7.129671 25 C 4.977351 7.977252 8.988698 4.476073 6.116114 26 C 5.273590 2.369995 3.620765 2.360584 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139516 30 C 6.923996 2.343793 3.605867 4.797163 4.700758 31 C 5.610634 1.356952 4.059869 3.683418 3.672592 32 H 8.042949 6.912023 6.817563 4.792460 3.126637 33 H 6.810446 3.413752 5.071541 4.312568 2.133332 34 H 4.118742 4.772469 5.744968 0.977292 3.239722 35 H 2.847546 2.278040 6.220739 3.355054 4.117343 36 H 2.453638 7.246022 10.610098 6.049412 6.881897 37 H 4.423388 8.706393 11.363863 6.572728 7.289955 38 H 6.768910 10.780684 12.683228 7.976343 8.785501 39 H 7.115219 9.734272 9.769410 5.797209 7.455060 40 H 4.919305 7.364941 7.984187 3.631933 5.624714 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106859 43 H 7.360229 2.554600 4.506157 5.763608 5.426962 44 H 4.183804 2.295735 6.144390 3.359279 2.073744 45 H 3.538311 3.824623 6.766956 2.722055 2.044134 46 H 4.193660 4.642430 5.468622 2.623060 5.181058 47 H 3.433578 4.388199 6.569997 3.939740 5.961105 48 H 4.592877 3.472056 4.882122 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432607 0.000000 9 N 9.149269 11.237309 7.628234 0.000000 10 C 1.317533 1.358382 5.739098 9.921157 0.000000 11 C 2.200627 1.319500 5.665801 11.311906 2.087752 12 C 2.439872 3.603095 3.364713 10.017401 3.477220 13 C 3.301301 4.419156 2.967136 9.999876 4.296953 14 C 4.615489 5.900659 2.476433 10.045380 5.733947 15 C 5.743535 6.938404 3.180574 10.374792 6.788717 16 C 4.729648 6.442595 1.300667 8.885578 5.999325 17 C 6.068896 8.068105 2.302819 7.749407 7.381034 18 C 5.264253 7.382531 1.381664 6.857067 6.567430 19 C 8.224922 10.370670 6.488141 1.157405 9.082114 20 C 5.637719 7.871332 2.467401 5.383580 6.859014 21 C 6.541303 8.786185 3.729549 4.825828 7.717215 22 C 7.255395 9.500442 4.874464 3.505107 8.323706 23 C 7.174389 9.384617 5.086545 2.591374 8.151750 24 C 6.358386 8.531347 4.254270 3.505655 7.340060 25 C 5.537579 7.736014 2.876125 4.827037 6.652806 26 C 4.023004 4.375545 4.426774 11.337371 4.657862 27 C 4.395459 4.489929 5.188275 11.514700 4.783513 28 C 5.476134 5.062856 6.534210 12.830031 5.627249 29 C 6.166173 5.513883 7.205031 13.913365 6.297147 30 C 5.907458 5.417146 6.681962 13.776645 6.201923 31 C 4.903035 4.865870 5.356561 12.553368 5.429964 32 H 2.098294 2.150995 6.361562 9.625163 1.081061 33 H 3.229553 2.145934 6.159739 12.257691 3.146797 34 H 3.250236 5.039387 1.919907 8.150980 4.393027 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943795 8.962651 3.345273 7.701460 8.240400 37 H 6.911989 9.107150 4.065518 5.629614 8.110962 38 H 8.082988 10.306133 5.830621 3.487293 9.118374 39 H 6.613874 8.678322 4.894425 3.488332 7.476732 40 H 5.131992 7.228458 2.532328 5.639995 6.226063 41 H 4.191009 4.563745 4.939640 10.716485 4.592859 42 H 7.111524 6.237771 8.277652 14.915631 7.120114 43 H 6.700903 6.082275 7.437736 14.683271 6.966984 44 H 3.266064 3.955201 4.073746 10.944539 4.121089 45 H 2.527297 4.182735 2.756278 9.189063 3.751293 46 H 5.641323 6.969588 3.005528 9.657294 6.671870 47 H 6.641895 7.926182 3.474331 10.554224 7.748350 48 H 6.090520 6.952423 4.187088 11.338864 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391019 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897819 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976854 2.526393 1.506938 2.481673 17 C 7.239224 4.809189 4.825263 3.916772 4.665015 18 C 6.686484 4.391025 4.274988 3.672851 4.350969 19 C 10.358503 8.947698 8.922363 8.919751 9.277938 20 C 7.391768 5.362237 5.284863 4.937153 5.489370 21 C 8.368556 6.395459 6.521922 6.142964 6.775337 22 C 9.240983 7.469336 7.586045 7.340182 7.892898 23 C 9.242378 7.658021 7.620100 7.538593 7.942913 24 C 8.367773 6.821678 6.596158 6.599911 6.886175 25 C 7.400089 5.630726 5.345065 5.240327 5.575312 26 C 3.313168 2.515603 1.525463 2.537329 2.997995 27 C 3.738907 3.583959 2.536365 3.621036 3.662654 28 C 4.396478 4.719065 3.806066 4.763654 4.651900 29 C 4.696322 5.076560 4.348408 5.118541 5.091853 30 C 4.359018 4.386288 3.844260 4.417084 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860614 3.598083 4.874936 5.922499 34 H 4.402003 2.664053 1.930563 2.481864 3.077043 35 H 4.909906 2.738129 2.163833 1.091722 2.153310 36 H 8.162121 5.770330 5.884798 4.952559 5.661531 37 H 8.609058 6.547681 6.810593 6.305277 7.047593 38 H 10.072808 8.327289 8.545054 8.269004 8.869978 39 H 8.617787 7.278209 6.938111 7.076293 7.229266 40 H 6.859950 5.149701 4.633932 4.619290 4.804857 41 H 4.034833 3.830483 2.733434 3.865115 3.816597 42 H 5.526354 6.123513 5.431217 6.168415 6.054660 43 H 4.999486 5.062630 4.689744 5.088638 5.344960 44 H 2.720252 1.089659 2.184909 2.813071 4.225129 45 H 3.297628 1.089279 2.176735 2.737725 4.183441 46 H 6.079798 4.222640 2.784075 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884014 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767349 27 C 4.877297 7.243259 6.561710 10.530331 7.377811 28 C 6.126836 8.530622 7.910375 11.865959 8.755129 29 C 6.576016 8.989336 8.553931 12.910051 9.549223 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479224 7.764551 32 H 6.785719 7.984628 7.082777 8.880398 7.163825 33 H 5.739850 7.647301 7.230532 11.274138 8.085515 34 H 2.440575 4.189888 3.175287 7.094583 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742032 2.723898 4.581610 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673274 3.401500 40 H 3.784571 4.022161 2.686851 4.590147 2.148079 41 H 4.899744 7.145537 6.290540 9.775026 6.920301 42 H 7.639172 10.054605 9.629457 13.928010 10.619020 43 H 6.510930 8.775451 8.659523 13.611424 9.864672 44 H 3.387557 5.160650 5.010420 9.858813 6.122908 45 H 2.569594 3.956141 3.547220 8.105848 4.479181 46 H 2.769332 4.791462 4.198193 8.597390 5.102183 47 H 2.685131 4.464747 4.392198 9.447985 5.588151 48 H 3.436934 5.698753 5.407206 10.257773 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070830 9.025835 7.925223 6.718580 27 C 8.702357 9.609274 9.365981 8.151928 7.069589 28 C 10.082460 10.990687 10.724890 9.489884 8.430602 29 C 10.839066 11.846247 11.706687 10.527061 9.387250 30 C 10.316606 11.422692 11.445183 10.360498 9.133004 31 C 8.963090 10.091951 10.173922 9.140494 7.882356 32 H 7.932032 8.370559 8.093645 7.335648 6.839905 33 H 9.088251 10.046397 10.106998 9.216746 8.168248 34 H 5.105099 5.995794 5.839288 4.726786 3.539099 35 H 6.797046 8.065452 8.393845 7.543033 6.170829 36 H 2.929237 4.246298 5.260326 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263760 9.056431 8.681528 7.414566 6.433125 42 H 11.915779 12.912221 12.744277 11.544222 10.425864 43 H 11.040891 12.199060 12.305121 11.267112 10.007128 44 H 7.076807 8.229015 8.539959 7.771958 6.543467 45 H 5.409923 6.503097 6.797959 6.086244 4.904924 46 H 6.455298 7.445005 7.325337 6.172307 4.940644 47 H 6.782595 7.941482 8.097277 7.135709 5.821654 48 H 7.837344 8.942424 8.944952 7.838026 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626313 5.613472 6.430390 7.190249 7.201230 33 H 3.165531 3.688716 4.093372 4.082902 3.606001 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308994 8.318914 9.601051 10.029753 9.215690 37 H 8.331540 9.142546 10.508415 11.151105 10.504488 38 H 10.046123 10.630317 12.013480 12.839008 12.368970 39 H 8.149185 8.191934 9.477358 10.607105 10.581923 40 H 5.904984 6.139350 7.478308 8.484644 8.322839 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649067 4.727847 5.433581 5.217390 47 H 4.007876 4.724284 5.633889 5.957078 5.405070 48 H 2.671969 3.194762 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466830 0.000000 33 H 3.108913 4.161388 0.000000 34 H 4.434594 5.023625 4.981170 0.000000 35 H 2.827907 7.126652 4.780192 3.483849 0.000000 36 H 7.860916 8.795538 8.574464 5.230536 5.211481 37 H 9.129063 8.393153 9.261692 5.632885 6.806449 38 H 11.022803 9.123255 10.880935 7.018000 8.931544 39 H 9.437727 7.382169 9.493412 5.012824 8.081813 40 H 7.130760 6.479320 7.590638 2.756803 5.632943 41 H 3.363415 5.279283 4.251894 3.182750 4.521278 42 H 3.383811 7.968613 4.847249 6.933354 6.052418 43 H 2.132497 7.987016 4.103277 6.554115 4.562709 44 H 2.800018 5.158783 2.677956 3.644744 2.561295 45 H 4.098949 4.602358 3.784043 2.559301 3.028778 46 H 4.242228 7.415055 6.258992 2.653793 3.060115 47 H 4.428845 8.596129 6.840311 3.881968 2.514162 48 H 3.069509 7.887976 5.750328 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292300 4.950951 2.470217 0.000000 41 H 8.221486 8.815220 10.099835 7.351943 5.456923 42 H 11.091021 12.233360 13.910171 11.583258 9.503002 43 H 9.723187 11.144958 13.113465 11.541368 9.239342 44 H 6.056309 7.087371 9.032856 8.286831 6.107797 45 H 4.864608 5.513150 7.318932 6.656112 4.598732 46 H 5.799015 6.885485 8.468975 6.399576 4.061883 47 H 5.351712 6.963011 8.869599 7.555402 5.164421 48 H 6.691916 8.110869 9.929648 8.105678 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490849 6.387300 6.050754 4.763300 4.411551 47 H 4.893551 6.870190 5.983267 4.909134 4.829105 48 H 3.557948 5.131631 4.544971 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517713646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 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 0.000000013 0.000000706 0.000000285 2 9 0.000000410 0.000001080 0.000000637 3 9 -0.000000342 0.000000403 -0.000000075 4 8 -0.000000075 -0.000000033 -0.000000103 5 7 0.000000676 0.000000236 0.000000183 6 7 0.000000816 -0.000000723 0.000000488 7 7 0.000000664 -0.000000516 0.000000372 8 7 -0.000000177 0.000000082 -0.000000240 9 7 -0.000000456 -0.000002119 -0.000001126 10 6 0.000000994 -0.000000768 0.000000331 11 6 0.000001126 -0.000000231 0.000000340 12 6 0.000000414 0.000000137 0.000000396 13 6 -0.000000032 0.000000230 0.000000181 14 6 -0.000000173 0.000000705 0.000000178 15 6 -0.000000627 0.000000844 -0.000000044 16 6 -0.000000150 0.000000423 0.000000051 17 6 -0.000000159 0.000000293 0.000000032 18 6 -0.000000222 -0.000000095 -0.000000041 19 6 -0.000000511 -0.000001716 -0.000001019 20 6 -0.000000215 -0.000000520 -0.000000296 21 6 -0.000000111 -0.000000657 -0.000000279 22 6 -0.000000126 -0.000001077 -0.000000567 23 6 -0.000000291 -0.000001371 -0.000000740 24 6 -0.000000504 -0.000001201 -0.000000701 25 6 -0.000000373 -0.000000801 -0.000000591 26 6 0.000000003 0.000000592 0.000000217 27 6 -0.000000094 0.000000366 0.000000013 28 6 -0.000000232 0.000000610 0.000000110 29 6 -0.000000032 0.000000947 0.000000361 30 6 0.000000172 0.000001103 0.000000558 31 6 0.000000055 0.000001006 0.000000468 32 1 0.000001007 -0.000001124 0.000000230 33 1 0.000001020 0.000000124 0.000000743 34 1 -0.000000173 -0.000000146 -0.000000149 35 1 -0.000000004 0.000000939 0.000000361 36 1 -0.000000028 0.000000253 0.000000071 37 1 0.000000086 -0.000000487 -0.000000164 38 1 -0.000000053 -0.000001205 -0.000000508 39 1 -0.000000668 -0.000001369 -0.000000953 40 1 -0.000000543 -0.000000637 -0.000000601 41 1 -0.000000289 0.000000092 -0.000000139 42 1 -0.000000058 0.000001101 0.000000402 43 1 0.000000275 0.000001414 0.000000738 44 1 0.000000629 0.000000476 0.000000568 45 1 0.000000500 0.000000024 0.000000381 46 1 -0.000000753 0.000000548 -0.000000265 47 1 -0.000000751 0.000001048 -0.000000073 48 1 -0.000000639 0.000001014 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000071 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= -6.82D-12 DEPred=-5.94D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.05484292D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78798 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91522 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 0.00000 0.00000 0.00002 0.00002 1.27114 D6 -0.83632 0.00000 0.00000 0.00002 0.00002 -0.83630 D7 -2.93514 -0.00000 0.00000 0.00002 0.00002 -2.93512 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03453 -0.00000 0.00000 0.00001 0.00001 0.03453 D14 -1.55921 -0.00000 0.00000 -0.00004 -0.00004 -1.55926 D15 2.58162 -0.00000 0.00000 -0.00005 -0.00005 2.58158 D16 0.54200 -0.00000 0.00000 -0.00005 -0.00005 0.54195 D17 1.55271 -0.00000 0.00000 -0.00005 -0.00005 1.55266 D18 -0.58964 -0.00000 0.00000 -0.00006 -0.00006 -0.58969 D19 -2.62926 -0.00000 0.00000 -0.00006 -0.00006 -2.62932 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D26 -0.00744 -0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01303 -0.00000 0.00000 -0.00000 -0.00000 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92709 -0.00000 0.00000 -0.00002 -0.00002 0.92706 D31 3.04217 0.00000 0.00000 -0.00002 -0.00002 3.04215 D32 -1.12243 -0.00000 0.00000 -0.00002 -0.00002 -1.12245 D33 3.05284 -0.00000 0.00000 -0.00002 -0.00002 3.05282 D34 -1.11526 -0.00000 0.00000 -0.00002 -0.00002 -1.11528 D35 1.00332 -0.00000 0.00000 -0.00002 -0.00002 1.00331 D36 -1.14006 -0.00000 0.00000 -0.00002 -0.00002 -1.14007 D37 0.97503 -0.00000 0.00000 -0.00001 -0.00001 0.97501 D38 3.09361 -0.00000 0.00000 -0.00001 -0.00001 3.09360 D39 -1.05514 -0.00000 0.00000 -0.00000 -0.00000 -1.05515 D40 1.07474 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D41 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 -0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 -0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 -0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 -1.07950 -0.00000 0.00000 -0.00000 -0.00000 -1.07950 D48 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D49 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06764 D51 -1.05848 0.00000 0.00000 -0.00000 -0.00000 -1.05848 D52 -2.10667 -0.00000 0.00000 -0.00000 -0.00000 -2.10667 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00366 -0.00000 0.00000 0.00000 0.00000 1.00366 D55 3.09771 -0.00000 0.00000 0.00000 0.00000 3.09771 D56 -1.09495 -0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14034 0.00000 0.00000 0.00000 0.00000 -1.14034 D58 0.95371 0.00000 0.00000 0.00000 0.00000 0.95371 D59 3.04423 0.00000 0.00000 0.00000 0.00000 3.04424 D60 3.08028 -0.00000 0.00000 0.00000 0.00000 3.08028 D61 -1.10885 -0.00000 0.00000 0.00000 0.00000 -1.10885 D62 0.98167 -0.00000 0.00000 0.00000 0.00000 0.98167 D63 2.38674 -0.00000 0.00000 -0.00003 -0.00003 2.38671 D64 -0.78620 -0.00000 0.00000 -0.00003 -0.00003 -0.78623 D65 -1.74355 -0.00000 0.00000 -0.00003 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0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.665787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978074 7.926460 6.673689 2 9 0 -1.989209 10.819234 2.821667 3 9 0 2.367827 9.375972 -0.054670 4 8 0 1.084456 8.418409 4.470098 5 7 0 1.125809 11.197568 5.089235 6 7 0 2.143288 10.918579 5.935494 7 7 0 2.702038 12.623183 4.566730 8 7 0 -0.492368 7.381516 6.489985 9 7 0 3.769355 4.254654 11.990019 10 6 0 3.060270 11.796728 5.583512 11 6 0 1.480128 12.213137 4.284102 12 6 0 -0.101841 10.427976 5.115941 13 6 0 -0.055084 9.191368 4.179761 14 6 0 -1.351210 8.339295 4.373915 15 6 0 -1.368997 7.117970 3.444002 16 6 0 -1.478381 7.879598 5.803379 17 6 0 -2.193855 7.228679 8.034186 18 6 0 -0.874546 7.012723 7.765495 19 6 0 2.985416 4.722456 11.278551 20 6 0 0.121011 6.429785 8.682253 21 6 0 -0.114447 6.371349 10.060174 22 6 0 0.818244 5.810028 10.914134 23 6 0 2.013897 5.301801 10.397202 24 6 0 2.264394 5.361791 9.023716 25 6 0 1.322450 5.922290 8.177942 26 6 0 0.069878 9.649346 2.730044 27 6 0 1.179056 9.294870 1.966317 28 6 0 1.283548 9.734265 0.658473 29 6 0 0.320780 10.524747 0.057931 30 6 0 -0.791029 10.885624 0.808379 31 6 0 -0.892846 10.445717 2.114707 32 1 0 4.018835 11.848135 6.080707 33 1 0 0.825032 12.618422 3.526605 34 1 0 0.912612 7.973342 5.323025 35 1 0 -2.207701 8.974826 4.140711 36 1 0 -2.744117 7.002891 8.934801 37 1 0 -1.027518 6.782144 10.475302 38 1 0 0.628923 5.770835 11.980386 39 1 0 3.191645 4.967569 8.624539 40 1 0 1.511188 5.963435 7.112488 41 1 0 1.954048 8.677413 2.399059 42 1 0 0.441166 10.847240 -0.969019 43 1 0 -1.579479 11.502582 0.394499 44 1 0 -0.929781 11.081058 4.841434 45 1 0 -0.239998 10.104719 6.146934 46 1 0 -0.486894 6.499192 3.616913 47 1 0 -2.260001 6.514165 3.627464 48 1 0 -1.377281 7.427924 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917730 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647793 4.234230 4.799739 0.000000 5 N 5.482015 3.871477 5.596480 2.847589 0.000000 6 N 5.977128 5.175261 6.189679 3.085346 1.352499 7 N 7.665647 5.320458 5.658040 4.506221 2.188581 8 N 2.551361 5.245474 7.415598 2.764321 4.375254 9 N 9.342020 12.661495 13.163082 9.005263 10.139685 10 C 7.254589 5.837853 6.174839 4.068977 2.084573 11 C 6.630331 4.014721 5.259511 3.819831 1.343563 12 C 4.117873 2.996487 5.825907 2.421316 1.449175 13 C 4.045187 2.869705 4.882108 1.407236 2.499297 14 C 2.847117 2.994430 5.875228 2.438849 3.849289 15 C 3.697792 3.804119 5.594920 2.960312 5.057071 16 C 1.734564 4.218177 7.165835 2.938723 4.277935 17 C 1.718387 6.332798 9.531496 4.986533 5.953569 18 C 2.540037 6.338252 8.789364 4.083294 5.355064 19 C 8.187406 11.551471 12.266969 7.976763 9.148379 20 C 3.984808 7.620155 9.490102 4.756586 6.054019 21 C 4.699683 8.700253 10.839720 6.072626 7.038527 22 C 6.072289 9.922800 11.637518 6.957020 7.940379 23 C 6.758192 10.190960 11.223447 6.760745 7.982686 24 C 6.291552 9.292052 9.926804 5.609867 7.129713 25 C 4.977347 7.977270 8.988695 4.476088 6.116154 26 C 5.273583 2.369995 3.620764 2.360585 3.012933 27 C 6.427568 3.618454 2.346091 2.654440 3.657282 28 C 7.590283 4.070320 1.346331 4.037276 4.668811 29 C 7.835929 3.614001 2.350056 4.948442 5.139531 30 C 6.923992 2.343794 3.605867 4.797164 4.700777 31 C 5.610628 1.356952 4.059870 3.683418 3.672610 32 H 8.042879 6.912060 6.817645 4.792459 3.126637 33 H 6.810452 3.413791 5.071413 4.312492 2.133332 34 H 4.118729 4.772469 5.744966 0.977292 3.239713 35 H 2.847546 2.278039 6.220739 3.355055 4.117349 36 H 2.453639 7.246018 10.610093 6.049400 6.881861 37 H 4.423392 8.706382 11.363830 6.572692 7.289891 38 H 6.768914 10.780682 12.683193 7.976315 8.785459 39 H 7.115215 9.734298 9.769410 5.797234 7.455128 40 H 4.919298 7.364966 7.984197 3.631973 5.624786 41 H 6.569796 4.507247 2.584567 2.261078 3.778122 42 H 8.867533 4.502978 2.590885 5.991413 6.106874 43 H 7.360226 2.554601 4.506157 5.763608 5.426984 44 H 4.183796 2.295735 6.144378 3.359277 2.073747 45 H 3.538269 3.824615 6.766958 2.722058 2.044131 46 H 4.193680 4.642428 5.468622 2.623063 5.181050 47 H 3.433612 4.388195 6.569995 3.939742 5.961102 48 H 4.592897 3.472052 4.882121 3.366871 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445780 6.432589 0.000000 9 N 9.149277 11.237289 7.628232 0.000000 10 C 1.317533 1.358382 5.739079 9.921140 0.000000 11 C 2.200627 1.319500 5.665794 11.311904 2.087753 12 C 2.439869 3.603096 3.364733 10.017435 3.477219 13 C 3.301317 4.419142 2.967140 9.999881 4.296958 14 C 4.615491 5.900652 2.476430 10.045374 5.733945 15 C 5.743545 6.938387 3.180558 10.374760 6.788718 16 C 4.729625 6.442577 1.300667 8.885577 5.999301 17 C 6.068829 8.068066 2.302819 7.749407 7.380970 18 C 5.264213 7.382500 1.381664 6.857067 6.567384 19 C 8.224924 10.370647 6.488139 1.157405 9.082092 20 C 5.637691 7.871303 2.467400 5.383579 6.858974 21 C 6.541227 8.786122 3.729546 4.825828 7.717129 22 C 7.255335 9.500383 4.874461 3.505107 8.323628 23 C 7.174383 9.384592 5.086543 2.591374 8.151723 24 C 6.358433 8.531357 4.254271 3.505654 7.340084 25 C 5.537622 7.736025 2.876127 4.827037 6.652827 26 C 4.023045 4.375544 4.426774 11.337370 4.657894 27 C 4.395514 4.489909 5.188271 11.514688 4.783551 28 C 5.476195 5.062849 6.534205 12.830016 5.627300 29 C 6.166229 5.513900 7.205028 13.913356 6.297204 30 C 5.907505 5.417179 6.681962 13.776645 6.201976 31 C 4.903073 4.865898 5.356563 12.553373 5.430006 32 H 2.098294 2.150995 6.361537 9.625132 1.081061 33 H 3.229553 2.145934 6.159736 12.257692 3.146797 34 H 3.250246 5.039350 1.919902 8.150977 4.393014 35 H 5.092202 6.131683 3.316638 10.936949 6.147871 36 H 6.943715 8.962607 3.345273 7.701460 8.240323 37 H 6.911871 9.107060 4.065512 5.629615 8.110837 38 H 8.082901 10.306055 5.830617 3.487293 9.118269 39 H 6.613965 8.678361 4.894427 3.488331 7.476799 40 H 5.132087 7.228502 2.532332 5.639996 6.226133 41 H 4.191063 4.563703 4.939633 10.716466 4.592884 42 H 7.111583 6.237791 8.277649 14.915619 7.120175 43 H 6.700946 6.082322 7.437738 14.683275 6.967040 44 H 3.266056 3.955214 4.073777 10.944585 4.121089 45 H 2.527276 4.182735 2.756304 9.189114 3.751281 46 H 5.641335 6.969555 3.005506 9.657251 6.671864 47 H 6.641898 7.926168 3.474313 10.554186 7.748347 48 H 6.090541 6.952410 4.187074 11.338830 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526140 0.000000 13 C 3.390995 1.551714 0.000000 14 C 4.799082 2.544428 1.563224 0.000000 15 C 5.897797 3.918827 2.562555 1.535152 0.000000 16 C 5.462650 2.976855 2.526391 1.506938 2.481673 17 C 7.239206 4.809177 4.825256 3.916773 4.665023 18 C 6.686471 4.391032 4.274986 3.672849 4.350962 19 C 10.358499 8.947730 8.922368 8.919746 9.277907 20 C 7.391759 5.362255 5.284864 4.937150 5.489353 21 C 8.368522 6.395453 6.521909 6.142959 6.775329 22 C 9.240953 7.469340 7.586036 7.340177 7.892883 23 C 9.242373 7.658050 7.620104 7.538588 7.942886 24 C 8.367793 6.821730 6.596176 6.599908 6.886139 25 C 7.400109 5.630778 5.345084 5.240324 5.575278 26 C 3.313145 2.515603 1.525463 2.537328 2.997993 27 C 3.738857 3.583958 2.536365 3.621036 3.662652 28 C 4.396435 4.719063 3.806066 4.763654 4.651899 29 C 4.696304 5.076557 4.348408 5.118541 5.091851 30 C 4.359024 4.386287 3.844259 4.417084 4.634196 31 C 3.668930 3.103773 2.557280 3.122680 3.614920 32 H 3.131461 4.464034 5.221956 6.637958 7.639072 33 H 1.080374 2.860618 3.598043 4.874924 5.922462 34 H 4.401965 2.664062 1.930564 2.481859 3.077033 35 H 4.909919 2.738132 2.163833 1.091722 2.153309 36 H 8.162102 5.770314 5.884789 4.952560 5.661544 37 H 8.609003 6.547650 6.810568 6.305270 7.047594 38 H 10.072765 8.327279 8.545038 8.268998 8.869967 39 H 8.617827 7.278279 6.938140 7.076290 7.229221 40 H 6.859994 5.149776 4.633967 4.619288 4.804811 41 H 4.034765 3.830482 2.733433 3.865115 3.816595 42 H 5.526337 6.123510 5.431216 6.168415 6.054659 43 H 4.999509 5.062628 4.689743 5.088638 5.344959 44 H 2.720272 1.089659 2.184911 2.813084 4.225139 45 H 3.297636 1.089279 2.176735 2.737721 4.183438 46 H 6.079760 4.222641 2.784075 2.169349 1.091280 47 H 6.848213 4.710746 3.511995 2.171218 1.091845 48 H 5.883992 4.244479 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473566 4.226175 0.000000 21 C 4.717567 3.027141 2.500932 3.716509 1.399114 22 C 5.973058 4.402205 3.771729 2.451988 2.418992 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717369 1.398334 26 C 3.869690 6.254442 5.761900 10.288419 6.767347 27 C 4.877296 7.243253 6.561703 10.530319 7.377803 28 C 6.126834 8.530618 7.910369 11.865945 8.755120 29 C 6.576014 8.989333 8.553927 12.910042 9.549218 30 C 5.870151 8.219091 7.962902 12.722841 9.093086 31 C 4.531459 6.861647 6.611898 11.479228 7.764553 32 H 6.785690 7.984547 7.082719 8.880363 7.163770 33 H 5.739849 7.647307 7.230533 11.274138 8.085517 34 H 2.440569 4.189876 3.175277 7.094580 3.780690 35 H 2.120353 4.267127 4.331998 9.797952 5.703134 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742040 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401451 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022154 2.686849 4.590148 2.148078 41 H 4.899742 7.145530 6.290531 9.775008 6.920288 42 H 7.639171 10.054603 9.629453 13.927999 10.619014 43 H 6.510930 8.775450 8.659523 13.611428 9.864674 44 H 3.387573 5.160657 5.010443 9.858857 6.122940 45 H 2.569590 3.956121 3.547229 8.105895 4.479209 46 H 2.769332 4.791469 4.198181 8.597349 5.102160 47 H 2.685133 4.464763 4.392192 9.447950 5.588133 48 H 3.436934 5.698761 5.407198 10.257741 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031815 9.070818 9.025833 7.925234 6.718592 27 C 8.702336 9.609253 9.365969 8.151929 7.069593 28 C 10.082439 10.990665 10.724877 9.489883 8.430604 29 C 10.839050 11.846231 11.706679 10.527063 9.387254 30 C 10.316596 11.422684 11.445183 10.360507 9.133013 31 C 8.963082 10.091945 10.173925 9.140507 7.882369 32 H 7.931921 8.370456 8.093602 7.335668 6.839922 33 H 9.088238 10.046385 10.106999 9.216761 8.168264 34 H 5.105077 5.995776 5.839283 4.726798 3.539114 35 H 6.797047 8.065453 8.393847 7.543036 6.170832 36 H 2.929245 4.246304 5.260325 5.271271 4.275220 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155137 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082824 41 H 8.263733 9.056403 8.681510 7.414563 6.433126 42 H 11.915763 12.912204 12.744267 11.544222 10.425866 43 H 11.040885 12.199056 12.305125 11.267123 10.007139 44 H 7.076820 8.229036 8.540000 7.772017 6.543525 45 H 5.409923 6.503110 6.798002 6.086314 4.904993 46 H 6.455282 7.444982 7.325299 6.172259 4.940599 47 H 6.782593 7.941471 8.097245 7.135661 5.821608 48 H 7.837334 8.942408 8.944924 7.837990 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374710 2.713572 2.389448 1.382164 32 H 5.626356 5.613530 6.430465 7.190327 7.201296 33 H 3.165467 3.688608 4.093261 4.082823 3.605967 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762666 4.037393 4.989143 5.046242 4.094208 36 H 7.308988 8.318908 9.601047 10.029750 9.215687 37 H 8.331516 9.142516 10.508387 11.151081 10.504469 38 H 10.046104 10.630290 12.013452 12.838986 12.368956 39 H 8.149204 8.191945 9.477364 10.607114 10.581939 40 H 5.905009 6.139369 7.478321 8.484658 8.322857 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987977 4.920350 4.975468 4.040171 45 H 3.461001 4.488556 5.708033 6.129181 5.423432 46 H 3.319639 3.649065 4.727846 5.433580 5.217389 47 H 4.007874 4.724282 5.633887 5.957076 5.405068 48 H 2.671965 3.194759 3.927380 4.236566 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466881 0.000000 33 H 3.108891 4.161389 0.000000 34 H 4.434594 5.023617 4.981121 0.000000 35 H 2.827907 7.126657 4.780208 3.483847 0.000000 36 H 7.860912 8.795440 8.574473 5.230523 5.211484 37 H 9.129045 8.392998 9.261667 5.632852 6.806448 38 H 11.022791 9.123119 10.880915 7.017975 8.931545 39 H 9.437748 7.382244 9.493436 5.012849 8.081816 40 H 7.130782 6.479396 7.590667 2.756846 5.632945 41 H 3.363415 5.279333 4.251774 3.182747 4.521278 42 H 3.383811 7.968698 4.847172 6.933352 6.052419 43 H 2.132497 7.987083 4.103275 6.554115 4.562709 44 H 2.800011 5.158780 2.677990 3.644756 2.561310 45 H 4.098945 4.602341 3.784060 2.559317 3.028770 46 H 4.242227 7.415057 6.258936 2.653781 3.060115 47 H 4.428843 8.596128 6.840289 3.881958 2.514162 48 H 3.069506 7.887996 5.750283 3.754771 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708604 2.455976 0.000000 39 H 6.282680 4.951702 4.298197 0.000000 40 H 4.744357 4.292300 4.950952 2.470219 0.000000 41 H 8.221478 8.815185 10.099801 7.351951 5.456942 42 H 11.091019 12.233337 13.910149 11.583264 9.503013 43 H 9.723186 11.144945 13.113457 11.541385 9.239359 44 H 6.056312 7.087361 9.032866 8.286905 6.107871 45 H 4.864582 5.513118 7.318930 6.656201 4.598824 46 H 5.799026 6.885480 8.468957 6.399518 4.061823 47 H 5.351733 6.963025 8.869596 7.555340 5.164355 48 H 6.691927 8.110868 9.929636 8.105633 5.719852 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974574 4.513870 0.000000 45 H 4.571390 7.186941 6.069493 1.770133 0.000000 46 H 3.490847 6.387300 6.050753 4.763308 4.411552 47 H 4.893549 6.870189 5.983266 4.909147 4.829102 48 H 3.557946 5.131630 4.544969 4.417830 4.744998 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525199184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000010 0.000018 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 0.000000723 0.000000331 2 9 0.000000372 0.000001158 0.000000647 3 9 -0.000000151 0.000000332 -0.000000220 4 8 -0.000000023 -0.000000225 -0.000000175 5 7 0.000000602 -0.000000611 0.000000442 6 7 0.000000752 -0.000000358 0.000000256 7 7 0.000001535 -0.000000322 0.000000658 8 7 -0.000000516 0.000000290 -0.000000251 9 7 -0.000000504 -0.000002052 -0.000001177 10 6 0.000000920 -0.000000888 -0.000000055 11 6 0.000000457 -0.000000173 0.000000853 12 6 0.000000607 0.000000179 0.000000287 13 6 -0.000000158 0.000000368 0.000000221 14 6 -0.000000054 0.000000896 0.000000115 15 6 -0.000000821 0.000000765 -0.000000075 16 6 0.000000511 0.000000150 0.000000174 17 6 0.000000091 0.000000242 -0.000000092 18 6 -0.000000240 -0.000000175 0.000000220 19 6 -0.000000289 -0.000001924 -0.000000779 20 6 -0.000000259 -0.000000427 -0.000000583 21 6 -0.000000088 -0.000000753 -0.000000294 22 6 -0.000000369 -0.000001008 -0.000000467 23 6 -0.000000369 -0.000001298 -0.000000777 24 6 -0.000000509 -0.000001111 -0.000000972 25 6 -0.000000405 -0.000000684 -0.000000562 26 6 0.000000068 0.000000614 0.000000182 27 6 -0.000000138 0.000000372 0.000000081 28 6 -0.000000497 0.000000681 0.000000322 29 6 0.000000048 0.000000953 0.000000238 30 6 0.000000155 0.000001142 0.000000564 31 6 0.000000242 0.000000874 0.000000444 32 1 0.000000965 -0.000001148 0.000000147 33 1 0.000000854 0.000000318 0.000000572 34 1 -0.000000171 -0.000000131 -0.000000149 35 1 -0.000000002 0.000000980 0.000000419 36 1 -0.000000077 0.000000279 0.000000073 37 1 0.000000073 -0.000000545 -0.000000108 38 1 -0.000000073 -0.000001234 -0.000000504 39 1 -0.000000592 -0.000001363 -0.000000965 40 1 -0.000000476 -0.000000659 -0.000000518 41 1 -0.000000326 0.000000106 -0.000000182 42 1 -0.000000072 0.000001105 0.000000407 43 1 0.000000248 0.000001437 0.000000744 44 1 0.000000663 0.000000412 0.000000540 45 1 0.000000416 0.000000142 0.000000302 46 1 -0.000000710 0.000000556 -0.000000238 47 1 -0.000000714 0.000001052 -0.000000083 48 1 -0.000000649 0.000000966 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000092 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 4.91D-11 DEPred=-4.67D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.48504753D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44768 0.55232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84682 0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78798 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91522 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.808015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926443 6.673682 2 9 0 -1.989198 10.819246 2.821678 3 9 0 2.367820 9.375965 -0.054678 4 8 0 1.084456 8.418392 4.470089 5 7 0 1.125820 11.197560 5.089230 6 7 0 2.143322 10.918554 5.935456 7 7 0 2.702029 12.623197 4.566723 8 7 0 -0.492368 7.381517 6.489988 9 7 0 3.769353 4.254674 11.990035 10 6 0 3.060292 11.796716 5.583473 11 6 0 1.480114 12.213154 4.284116 12 6 0 -0.101826 10.427965 5.115945 13 6 0 -0.055080 9.191361 4.179760 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369010 7.117974 3.443998 16 6 0 -1.478381 7.879594 5.803378 17 6 0 -2.193861 7.228663 8.034180 18 6 0 -0.874549 7.012717 7.765495 19 6 0 2.985414 4.722472 11.278565 20 6 0 0.121008 6.429784 8.682256 21 6 0 -0.114464 6.371327 10.060174 22 6 0 0.818227 5.810011 10.914137 23 6 0 2.013894 5.301811 10.397212 24 6 0 2.264406 5.361823 9.023730 25 6 0 1.322462 5.922316 8.177952 26 6 0 0.069881 9.649343 2.730045 27 6 0 1.179055 9.294864 1.966313 28 6 0 1.283545 9.734262 0.658470 29 6 0 0.320780 10.524753 0.057934 30 6 0 -0.791024 10.885634 0.808387 31 6 0 -0.892839 10.445723 2.114713 32 1 0 4.018869 11.848115 6.080645 33 1 0 0.824997 12.618456 3.526647 34 1 0 0.912615 7.973330 5.323020 35 1 0 -2.207697 8.974834 4.140717 36 1 0 -2.744126 7.002869 8.934792 37 1 0 -1.027547 6.782100 10.475298 38 1 0 0.628894 5.770801 11.980387 39 1 0 3.191668 4.967621 8.624557 40 1 0 1.511212 5.963476 7.112501 41 1 0 1.954044 8.677401 2.399051 42 1 0 0.441165 10.847247 -0.969016 43 1 0 -1.579472 11.502598 0.394511 44 1 0 -0.929769 11.081048 4.841447 45 1 0 -0.239976 10.104706 6.146939 46 1 0 -0.486910 6.499190 3.616905 47 1 0 -2.260017 6.514175 3.627463 48 1 0 -1.377296 7.427931 2.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482033 3.871466 5.596477 2.847600 0.000000 6 N 5.977161 5.175249 6.189643 3.085338 1.352499 7 N 7.665664 5.320436 5.658052 4.506248 2.188581 8 N 2.551362 5.245472 7.415601 2.764321 4.375253 9 N 9.342020 12.661489 13.163094 9.005265 10.139677 10 C 7.254619 5.837834 6.174811 4.068984 2.084573 11 C 6.630339 4.014701 5.259543 3.819863 1.343563 12 C 4.117886 2.996487 5.825907 2.421318 1.449175 13 C 4.045193 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875229 2.438848 3.849289 15 C 3.697780 3.804120 5.594922 2.960311 5.057073 16 C 1.734565 4.218178 7.165836 2.938724 4.277940 17 C 1.718387 6.332800 9.531499 4.986538 5.953584 18 C 2.540037 6.338251 8.789369 4.083298 5.355071 19 C 8.187407 11.551466 12.266981 7.976767 9.148373 20 C 3.984808 7.620152 9.490109 4.756589 6.054021 21 C 4.699682 8.700255 10.839733 6.072638 7.038545 22 C 6.072288 9.922800 11.637532 6.957031 7.940393 23 C 6.758193 10.190954 11.223457 6.760748 7.982682 24 C 6.291554 9.292043 9.926808 5.609860 7.129691 25 C 4.977349 7.977260 8.988696 4.476079 6.116132 26 C 5.273587 2.369995 3.620765 2.360585 3.012928 27 C 6.427570 3.618454 2.346091 2.654439 3.657280 28 C 7.590285 4.070320 1.346332 4.037276 4.668806 29 C 7.835930 3.614001 2.350056 4.948442 5.139523 30 C 6.923995 2.343793 3.605867 4.797164 4.700767 31 C 5.610632 1.356952 4.059869 3.683418 3.672600 32 H 8.042915 6.912041 6.817600 4.792460 3.126637 33 H 6.810448 3.413771 5.071483 4.312534 2.133332 34 H 4.118735 4.772470 5.744967 0.977292 3.239718 35 H 2.847546 2.278039 6.220740 3.355054 4.117345 36 H 2.453639 7.246020 10.610096 6.049406 6.881879 37 H 4.423390 8.706390 11.363848 6.572711 7.289925 38 H 6.768912 10.780684 12.683211 7.976330 8.785482 39 H 7.115217 9.734284 9.769409 5.797220 7.455093 40 H 4.919302 7.364952 7.984191 3.631951 5.624748 41 H 6.569798 4.507247 2.584567 2.261077 3.778124 42 H 8.867534 4.502978 2.590885 5.991413 6.106866 43 H 7.360229 2.554600 4.506157 5.763608 5.426973 44 H 4.183801 2.295734 6.144383 3.359278 2.073745 45 H 3.538290 3.824618 6.766957 2.722058 2.044133 46 H 4.193669 4.642428 5.468623 2.623061 5.181054 47 H 3.433594 4.388197 6.569998 3.939741 5.961103 48 H 4.592886 3.472053 4.882124 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445784 6.432599 0.000000 9 N 9.149274 11.237301 7.628233 0.000000 10 C 1.317533 1.358382 5.739089 9.921150 0.000000 11 C 2.200627 1.319500 5.665798 11.311906 2.087753 12 C 2.439871 3.603095 3.364723 10.017418 3.477219 13 C 3.301308 4.419150 2.967138 9.999878 4.296955 14 C 4.615489 5.900655 2.476432 10.045377 5.733946 15 C 5.743540 6.938397 3.180567 10.374777 6.788718 16 C 4.729636 6.442586 1.300667 8.885577 5.999313 17 C 6.068863 8.068085 2.302819 7.749408 7.381003 18 C 5.264233 7.382516 1.381664 6.857067 6.567408 19 C 8.224924 10.370660 6.488140 1.157405 9.082104 20 C 5.637705 7.871318 2.467401 5.383580 6.858995 21 C 6.541267 8.786155 3.729548 4.825828 7.717174 22 C 7.255367 9.500414 4.874463 3.505107 8.323669 23 C 7.174386 9.384606 5.086544 2.591374 8.151738 24 C 6.358408 8.531352 4.254270 3.505655 7.340072 25 C 5.537599 7.736019 2.876126 4.827037 6.652816 26 C 4.023023 4.375545 4.426774 11.337371 4.657877 27 C 4.395484 4.489920 5.188274 11.514694 4.783530 28 C 5.476162 5.062854 6.534208 12.830024 5.627273 29 C 6.166199 5.513892 7.205030 13.913360 6.297174 30 C 5.907480 5.417162 6.681962 13.776645 6.201948 31 C 4.903052 4.865884 5.356562 12.553371 5.429983 32 H 2.098294 2.150995 6.361550 9.625149 1.081061 33 H 3.229553 2.145934 6.159738 12.257693 3.146797 34 H 3.250241 5.039370 1.919904 8.150978 4.393021 35 H 5.092201 6.131676 3.316637 10.936948 6.147867 36 H 6.943756 8.962629 3.345273 7.701460 8.240362 37 H 6.911934 9.107108 4.065515 5.629614 8.110903 38 H 8.082947 10.306096 5.830619 3.487293 9.118325 39 H 6.613917 8.678341 4.894426 3.488331 7.476764 40 H 5.132036 7.228479 2.532330 5.639996 6.226095 41 H 4.191033 4.563726 4.939637 10.716475 4.592870 42 H 7.111551 6.237781 8.277651 14.915625 7.120142 43 H 6.700923 6.082298 7.437737 14.683273 6.967010 44 H 3.266061 3.955206 4.073762 10.944563 4.121088 45 H 2.527288 4.182735 2.756291 9.189090 3.751288 46 H 5.641328 6.969574 3.005518 9.657274 6.671868 47 H 6.641896 7.926176 3.474322 10.554206 7.748348 48 H 6.090531 6.952419 4.187082 11.338849 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391009 1.551714 0.000000 14 C 4.799087 2.544426 1.563223 0.000000 15 C 5.897810 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976854 2.526392 1.506938 2.481673 17 C 7.239214 4.809183 4.825260 3.916772 4.665019 18 C 6.686477 4.391029 4.274987 3.672851 4.350966 19 C 10.358502 8.947714 8.922365 8.919749 9.277924 20 C 7.391763 5.362246 5.284864 4.937151 5.489362 21 C 8.368540 6.395457 6.521916 6.142962 6.775333 22 C 9.240969 7.469339 7.586041 7.340180 7.892891 23 C 9.242376 7.658035 7.620102 7.538591 7.942900 24 C 8.367782 6.821703 6.596167 6.599909 6.886158 25 C 7.400098 5.630751 5.345074 5.240326 5.575296 26 C 3.313158 2.515603 1.525463 2.537329 2.997994 27 C 3.738885 3.583958 2.536365 3.621036 3.662654 28 C 4.396459 4.719064 3.806066 4.763654 4.651901 29 C 4.696314 5.076558 4.348408 5.118542 5.091853 30 C 4.359022 4.386287 3.844260 4.417085 4.634197 31 C 3.668927 3.103773 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221950 6.637958 7.639069 33 H 1.080374 2.860616 3.598065 4.874931 5.922483 34 H 4.401986 2.664058 1.930563 2.481862 3.077039 35 H 4.909912 2.738129 2.163833 1.091722 2.153310 36 H 8.162111 5.770322 5.884793 4.952559 5.661537 37 H 8.609032 6.547668 6.810582 6.305274 7.047594 38 H 10.072788 8.327286 8.545047 8.269002 8.869973 39 H 8.617807 7.278243 6.938124 7.076291 7.229245 40 H 6.859970 5.149736 4.633948 4.619289 4.804836 41 H 4.034802 3.830482 2.733434 3.865116 3.816597 42 H 5.526347 6.123511 5.431217 6.168415 6.054660 43 H 4.999498 5.062629 4.689744 5.088638 5.344960 44 H 2.720260 1.089659 2.184909 2.813077 4.225133 45 H 3.297631 1.089279 2.176735 2.737722 4.183440 46 H 6.079781 4.222640 2.784074 2.169349 1.091280 47 H 6.848221 4.710745 3.511995 2.171219 1.091845 48 H 5.884005 4.244479 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717568 3.027138 2.500932 3.716509 1.399115 22 C 5.973059 4.402204 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161040 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288420 6.767348 27 C 4.877297 7.243257 6.561707 10.530325 7.377807 28 C 6.126835 8.530621 7.910372 11.865952 8.755125 29 C 6.576016 8.989335 8.553930 12.910047 9.549220 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861649 6.611899 11.479226 7.764552 32 H 6.785705 7.984589 7.082749 8.880382 7.163799 33 H 5.739849 7.647303 7.230533 11.274139 8.085516 34 H 2.440572 4.189882 3.175282 7.094582 3.780693 35 H 2.120352 4.267125 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742036 2.723898 4.581611 2.158310 38 H 6.858794 5.066148 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631903 2.673274 3.401500 40 H 3.784570 4.022158 2.686850 4.590148 2.148079 41 H 4.899744 7.145534 6.290536 9.775017 6.920294 42 H 7.639172 10.054604 9.629456 13.928005 10.619018 43 H 6.510931 8.775451 8.659524 13.611426 9.864673 44 H 3.387565 5.160654 5.010432 9.858836 6.122924 45 H 2.569592 3.956131 3.547224 8.105873 4.479195 46 H 2.769332 4.791465 4.198188 8.597371 5.102173 47 H 2.685132 4.464754 4.392195 9.447968 5.588142 48 H 3.436934 5.698757 5.407203 10.257759 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070825 9.025834 7.925228 6.718585 27 C 8.702347 9.609264 9.365975 8.151928 7.069590 28 C 10.082450 10.990676 10.724884 9.489883 8.430602 29 C 10.839059 11.846239 11.706683 10.527061 9.387251 30 C 10.316602 11.422689 11.445183 10.360502 9.133008 31 C 8.963087 10.091949 10.173923 9.140500 7.882362 32 H 7.931980 8.370511 8.093625 7.335657 6.839913 33 H 9.088245 10.046391 10.106999 9.216753 8.168256 34 H 5.105089 5.995785 5.839285 4.726792 3.539106 35 H 6.797046 8.065453 8.393846 7.543034 6.170831 36 H 2.929241 4.246301 5.260326 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263747 9.056417 8.681519 7.414563 6.433124 42 H 11.915772 12.912213 12.744272 11.544222 10.425865 43 H 11.040889 12.199058 12.305123 11.267117 10.007133 44 H 7.076815 8.229027 8.539980 7.771987 6.543495 45 H 5.409924 6.503105 6.797981 6.086279 4.904958 46 H 6.455291 7.444995 7.325319 6.172285 4.940623 47 H 6.782594 7.941476 8.097262 7.135686 5.821632 48 H 7.837339 8.942417 8.944940 7.838010 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626333 5.613498 6.430424 7.190285 7.201261 33 H 3.165503 3.688667 4.093322 4.082867 3.605986 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037393 4.989144 5.046243 4.094209 36 H 7.308991 8.318911 9.601049 10.029752 9.215689 37 H 8.331529 9.142532 10.508402 11.151095 10.504480 38 H 10.046114 10.630304 12.013467 12.838998 12.368964 39 H 8.149193 8.191939 9.477360 10.607108 10.581930 40 H 5.904995 6.139358 7.478313 8.484650 8.322847 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987980 4.920354 4.975473 4.040175 45 H 3.461001 4.488554 5.708032 6.129182 5.423434 46 H 3.319639 3.649066 4.727847 5.433580 5.217389 47 H 4.007876 4.724285 5.633890 5.957079 5.405070 48 H 2.671968 3.194763 3.927383 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466854 0.000000 33 H 3.108904 4.161388 0.000000 34 H 4.434594 5.023621 4.981148 0.000000 35 H 2.827908 7.126654 4.780199 3.483848 0.000000 36 H 7.860914 8.795491 8.574467 5.230529 5.211482 37 H 9.129056 8.393080 9.261680 5.632870 6.806449 38 H 11.022798 9.123191 10.880926 7.017988 8.931545 39 H 9.437737 7.382205 9.493424 5.012835 8.081814 40 H 7.130770 6.479355 7.590652 2.756823 5.632944 41 H 3.363415 5.279306 4.251840 3.182749 4.521279 42 H 3.383811 7.968653 4.847215 6.933353 6.052420 43 H 2.132497 7.987047 4.103277 6.554115 4.562710 44 H 2.800014 5.158781 2.677970 3.644750 2.561301 45 H 4.098947 4.602351 3.784050 2.559310 3.028772 46 H 4.242227 7.415056 6.258967 2.653788 3.060115 47 H 4.428844 8.596129 6.840302 3.881963 2.514162 48 H 3.069508 7.887987 5.750309 3.754777 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708599 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815204 10.099819 7.351946 5.456931 42 H 11.091020 12.233350 13.910161 11.583260 9.503007 43 H 9.723187 11.144953 13.113462 11.541376 9.239349 44 H 6.056311 7.087369 9.032863 8.286867 6.107832 45 H 4.864594 5.513136 7.318933 6.656156 4.598777 46 H 5.799021 6.885483 8.468967 6.399548 4.061855 47 H 5.351722 6.963017 8.869597 7.555372 5.164390 48 H 6.691921 8.110869 9.929642 8.105657 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974580 4.513873 0.000000 45 H 4.571388 7.186942 6.069495 1.770132 0.000000 46 H 3.490849 6.387300 6.050753 4.763303 4.411552 47 H 4.893552 6.870191 5.983267 4.909139 4.829103 48 H 3.557950 5.131632 4.544970 4.417827 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520733713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2281 197. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000217 0.000000774 0.000000260 2 9 0.000000290 0.000001152 0.000000678 3 9 -0.000000288 0.000000387 -0.000000130 4 8 -0.000000162 -0.000000082 -0.000000107 5 7 0.000000738 -0.000000584 0.000000841 6 7 0.000000485 -0.000000285 -0.000000103 7 7 0.000001687 -0.000000343 0.000000583 8 7 -0.000000390 0.000000074 -0.000000039 9 7 -0.000000428 -0.000002140 -0.000001089 10 6 0.000000813 -0.000000864 0.000000252 11 6 0.000000500 -0.000000374 0.000000572 12 6 0.000000657 0.000000335 0.000000365 13 6 0.000000040 0.000000444 0.000000121 14 6 -0.000000131 0.000000717 0.000000082 15 6 -0.000000670 0.000000792 -0.000000094 16 6 0.000000163 0.000000305 0.000000163 17 6 0.000000084 0.000000216 0.000000038 18 6 -0.000000115 -0.000000072 -0.000000132 19 6 -0.000000508 -0.000001717 -0.000001033 20 6 -0.000000271 -0.000000470 -0.000000494 21 6 -0.000000064 -0.000000694 -0.000000348 22 6 -0.000000131 -0.000001099 -0.000000491 23 6 -0.000000366 -0.000001339 -0.000000699 24 6 -0.000000521 -0.000001165 -0.000000806 25 6 -0.000000474 -0.000000731 -0.000000538 26 6 0.000000054 0.000000543 0.000000191 27 6 -0.000000290 0.000000421 0.000000154 28 6 -0.000000241 0.000000578 0.000000196 29 6 -0.000000009 0.000000971 0.000000287 30 6 0.000000083 0.000001159 0.000000567 31 6 0.000000380 0.000000783 0.000000478 32 1 0.000000989 -0.000001107 0.000000174 33 1 0.000000842 0.000000302 0.000000486 34 1 -0.000000156 -0.000000128 -0.000000171 35 1 -0.000000028 0.000000948 0.000000382 36 1 -0.000000076 0.000000258 0.000000089 37 1 0.000000057 -0.000000478 -0.000000130 38 1 -0.000000052 -0.000001202 -0.000000532 39 1 -0.000000641 -0.000001384 -0.000000952 40 1 -0.000000521 -0.000000655 -0.000000548 41 1 -0.000000298 0.000000108 -0.000000175 42 1 -0.000000059 0.000001108 0.000000384 43 1 0.000000255 0.000001429 0.000000723 44 1 0.000000662 0.000000422 0.000000601 45 1 0.000000486 0.000000077 0.000000260 46 1 -0.000000761 0.000000565 -0.000000257 47 1 -0.000000752 0.000001046 -0.000000071 48 1 -0.000000643 0.000000999 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000067 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= -3.59D-11 DEPred=-4.81D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.12862522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 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 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.168823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978075 7.926457 6.673686 2 9 0 -1.989210 10.819234 2.821667 3 9 0 2.367827 9.375978 -0.054672 4 8 0 1.084456 8.418406 4.470094 5 7 0 1.125809 11.197563 5.089237 6 7 0 2.143291 10.918569 5.935491 7 7 0 2.702040 12.623179 4.566736 8 7 0 -0.492368 7.381515 6.489984 9 7 0 3.769356 4.254661 11.990022 10 6 0 3.060274 11.796718 5.583511 11 6 0 1.480127 12.213138 4.284110 12 6 0 -0.101840 10.427973 5.115940 13 6 0 -0.055084 9.191366 4.179759 14 6 0 -1.351211 8.339294 4.373913 15 6 0 -1.368999 7.117969 3.443999 16 6 0 -1.478381 7.879595 5.803377 17 6 0 -2.193855 7.228677 8.034185 18 6 0 -0.874546 7.012723 7.765494 19 6 0 2.985417 4.722462 11.278554 20 6 0 0.121011 6.429786 8.682253 21 6 0 -0.114447 6.371351 10.060174 22 6 0 0.818244 5.810032 10.914134 23 6 0 2.013897 5.301806 10.397204 24 6 0 2.264395 5.361795 9.023718 25 6 0 1.322451 5.922291 8.177942 26 6 0 0.069878 9.649345 2.730043 27 6 0 1.179056 9.294872 1.966315 28 6 0 1.283547 9.734268 0.658472 29 6 0 0.320779 10.524751 0.057931 30 6 0 -0.791031 10.885626 0.808380 31 6 0 -0.892846 10.445718 2.114707 32 1 0 4.018840 11.848120 6.080704 33 1 0 0.825030 12.618429 3.526617 34 1 0 0.912613 7.973340 5.323023 35 1 0 -2.207701 8.974825 4.140711 36 1 0 -2.744117 7.002890 8.934799 37 1 0 -1.027519 6.782146 10.475301 38 1 0 0.628923 5.770841 11.980387 39 1 0 3.191647 4.967572 8.624541 40 1 0 1.511190 5.963435 7.112489 41 1 0 1.954048 8.677415 2.399057 42 1 0 0.441165 10.847245 -0.969019 43 1 0 -1.579481 11.502584 0.394500 44 1 0 -0.929779 11.081057 4.841433 45 1 0 -0.240000 10.104716 6.146933 46 1 0 -0.486895 6.499190 3.616910 47 1 0 -2.260002 6.514164 3.627462 48 1 0 -1.377284 7.427923 2.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917729 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647793 4.234230 4.799739 0.000000 5 N 5.482014 3.871479 5.596479 2.847589 0.000000 6 N 5.977127 5.175261 6.189674 3.085342 1.352499 7 N 7.665646 5.320461 5.658041 4.506222 2.188582 8 N 2.551362 5.245474 7.415599 2.764321 4.375250 9 N 9.342020 12.661494 13.163086 9.005264 10.139678 10 C 7.254588 5.837854 6.174834 4.068973 2.084573 11 C 6.630330 4.014724 5.259517 3.819835 1.343563 12 C 4.117873 2.996488 5.825906 2.421317 1.449174 13 C 4.045188 2.869705 4.882108 1.407236 2.499297 14 C 2.847117 2.994430 5.875229 2.438848 3.849288 15 C 3.697791 3.804119 5.594923 2.960312 5.057071 16 C 1.734565 4.218177 7.165836 2.938723 4.277933 17 C 1.718387 6.332797 9.531497 4.986534 5.953566 18 C 2.540037 6.338251 8.789366 4.083295 5.355060 19 C 8.187406 11.551470 12.266973 7.976765 9.148372 20 C 3.984808 7.620154 9.490104 4.756586 6.054014 21 C 4.699682 8.700251 10.839722 6.072626 7.038520 22 C 6.072289 9.922798 11.637520 6.957021 7.940373 23 C 6.758192 10.190958 11.223451 6.760746 7.982679 24 C 6.291552 9.292052 9.926808 5.609868 7.129706 25 C 4.977348 7.977269 8.988698 4.476088 6.116148 26 C 5.273583 2.369995 3.620764 2.360585 3.012933 27 C 6.427568 3.618454 2.346091 2.654440 3.657281 28 C 7.590284 4.070320 1.346331 4.037276 4.668811 29 C 7.835929 3.614001 2.350056 4.948442 5.139532 30 C 6.923992 2.343793 3.605867 4.797164 4.700779 31 C 5.610628 1.356952 4.059869 3.683418 3.672611 32 H 8.042878 6.912061 6.817637 4.792454 3.126637 33 H 6.810451 3.413796 5.071424 4.312498 2.133332 34 H 4.118730 4.772469 5.744966 0.977292 3.239711 35 H 2.847545 2.278038 6.220741 3.355054 4.117349 36 H 2.453639 7.246016 10.610095 6.049400 6.881858 37 H 4.423392 8.706380 11.363832 6.572693 7.289885 38 H 6.768913 10.780679 12.683195 7.976316 8.785452 39 H 7.115216 9.734298 9.769414 5.797235 7.455122 40 H 4.919299 7.364966 7.984201 3.631974 5.624781 41 H 6.569797 4.507246 2.584567 2.261078 3.778121 42 H 8.867533 4.502978 2.590885 5.991413 6.106876 43 H 7.360226 2.554601 4.506157 5.763608 5.426987 44 H 4.183798 2.295735 6.144375 3.359277 2.073747 45 H 3.538267 3.824613 6.766958 2.722061 2.044131 46 H 4.193680 4.642428 5.468625 2.623062 5.181049 47 H 3.433611 4.388195 6.569999 3.939742 5.961102 48 H 4.592896 3.472052 4.882125 3.366872 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445774 6.432587 0.000000 9 N 9.149268 11.237279 7.628232 0.000000 10 C 1.317533 1.358382 5.739074 9.921129 0.000000 11 C 2.200626 1.319500 5.665792 11.311897 2.087753 12 C 2.439869 3.603096 3.364731 10.017432 3.477219 13 C 3.301314 4.419143 2.967140 9.999881 4.296956 14 C 4.615488 5.900652 2.476431 10.045374 5.733943 15 C 5.743541 6.938389 3.180560 10.374764 6.788715 16 C 4.729621 6.442576 1.300667 8.885576 5.999298 17 C 6.068826 8.068063 2.302819 7.749407 7.380966 18 C 5.264208 7.382496 1.381664 6.857067 6.567379 19 C 8.224915 10.370638 6.488139 1.157405 9.082082 20 C 5.637684 7.871296 2.467400 5.383580 6.858966 21 C 6.541221 8.786115 3.729546 4.825828 7.717121 22 C 7.255328 9.500375 4.874461 3.505107 8.323620 23 C 7.174374 9.384583 5.086543 2.591374 8.151713 24 C 6.358423 8.531350 4.254271 3.505655 7.340073 25 C 5.537612 7.736018 2.876127 4.827037 6.652818 26 C 4.023042 4.375547 4.426775 11.337371 4.657892 27 C 4.395509 4.489911 5.188272 11.514690 4.783546 28 C 5.476190 5.062851 6.534207 12.830019 5.627296 29 C 6.166227 5.513903 7.205029 13.913357 6.297203 30 C 5.907504 5.417183 6.681963 13.776645 6.201976 31 C 4.903071 4.865901 5.356563 12.553373 5.430006 32 H 2.098294 2.150995 6.361531 9.625119 1.081061 33 H 3.229552 2.145935 6.159736 12.257687 3.146798 34 H 3.250240 5.039348 1.919903 8.150978 4.393008 35 H 5.092200 6.131684 3.316638 10.936948 6.147870 36 H 6.943712 8.962603 3.345273 7.701459 8.240320 37 H 6.911867 9.107053 4.065511 5.629615 8.110832 38 H 8.082894 10.306046 5.830617 3.487293 9.118261 39 H 6.613955 8.678354 4.894427 3.488331 7.476788 40 H 5.132078 7.228497 2.532333 5.639996 6.226124 41 H 4.191056 4.563703 4.939635 10.716469 4.592878 42 H 7.111581 6.237795 8.277650 14.915622 7.120174 43 H 6.700946 6.082327 7.437738 14.683275 6.967042 44 H 3.266057 3.955213 4.073777 10.944582 4.121089 45 H 2.527279 4.182736 2.756301 9.189111 3.751282 46 H 5.641330 6.969557 3.005509 9.657256 6.671861 47 H 6.641895 7.926170 3.474314 10.554190 7.748344 48 H 6.090538 6.952414 4.187076 11.338835 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.390998 1.551714 0.000000 14 C 4.799084 2.544427 1.563224 0.000000 15 C 5.897801 3.918827 2.562556 1.535152 0.000000 16 C 5.462649 2.976854 2.526391 1.506938 2.481673 17 C 7.239203 4.809175 4.825255 3.916773 4.665024 18 C 6.686467 4.391030 4.274986 3.672850 4.350963 19 C 10.358492 8.947727 8.922368 8.919746 9.277911 20 C 7.391753 5.362252 5.284864 4.937150 5.489355 21 C 8.368516 6.395450 6.521908 6.142959 6.775330 22 C 9.240946 7.469336 7.586036 7.340177 7.892886 23 C 9.242366 7.658047 7.620104 7.538589 7.942889 24 C 8.367787 6.821727 6.596176 6.599909 6.886142 25 C 7.400104 5.630775 5.345084 5.240325 5.575282 26 C 3.313150 2.515602 1.525463 2.537329 2.997994 27 C 3.738862 3.583957 2.536365 3.621036 3.662655 28 C 4.396441 4.719063 3.806066 4.763655 4.651902 29 C 4.696310 5.076557 4.348408 5.118542 5.091854 30 C 4.359031 4.386287 3.844259 4.417085 4.634197 31 C 3.668936 3.103773 2.557280 3.122680 3.614921 32 H 3.131461 4.464033 5.221953 6.637955 7.639068 33 H 1.080374 2.860618 3.598048 4.874929 5.922470 34 H 4.401965 2.664061 1.930564 2.481860 3.077034 35 H 4.909920 2.738131 2.163833 1.091722 2.153310 36 H 8.162098 5.770312 5.884789 4.952560 5.661544 37 H 8.608996 6.547647 6.810567 6.305270 7.047595 38 H 10.072756 8.327276 8.545037 8.268998 8.869969 39 H 8.617823 7.278277 6.938140 7.076291 7.229226 40 H 6.859991 5.149774 4.633968 4.619290 4.804815 41 H 4.034769 3.830481 2.733434 3.865116 3.816598 42 H 5.526344 6.123510 5.431216 6.168416 6.054661 43 H 4.999515 5.062628 4.689743 5.088638 5.344960 44 H 2.720270 1.089659 2.184910 2.813084 4.225139 45 H 3.297634 1.089279 2.176735 2.737719 4.183437 46 H 6.079764 4.222640 2.784075 2.169349 1.091280 47 H 6.848216 4.710746 3.511995 2.171218 1.091845 48 H 5.883998 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027140 2.500932 3.716509 1.399115 22 C 5.973058 4.402205 3.771729 2.451988 2.418992 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933601 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717369 1.398334 26 C 3.869691 6.254442 5.761900 10.288420 6.767347 27 C 4.877296 7.243254 6.561704 10.530321 7.377804 28 C 6.126835 8.530619 7.910370 11.865947 8.755122 29 C 6.576015 8.989333 8.553928 12.910044 9.549218 30 C 5.870151 8.219091 7.962902 12.722841 9.093086 31 C 4.531459 6.861646 6.611897 11.479228 7.764552 32 H 6.785686 7.984543 7.082713 8.880350 7.163761 33 H 5.739850 7.647304 7.230531 11.274133 8.085513 34 H 2.440570 4.189877 3.175278 7.094581 3.780690 35 H 2.120352 4.267126 4.331997 9.797952 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742040 2.723898 4.581611 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870668 4.631903 2.673274 3.401500 40 H 3.784571 4.022154 2.686849 4.590148 2.148078 41 H 4.899743 7.145531 6.290532 9.775011 6.920290 42 H 7.639172 10.054603 9.629454 13.928001 10.619015 43 H 6.510930 8.775449 8.659523 13.611428 9.864674 44 H 3.387574 5.160657 5.010442 9.858855 6.122939 45 H 2.569588 3.956118 3.547226 8.105893 4.479206 46 H 2.769332 4.791470 4.198183 8.597355 5.102163 47 H 2.685133 4.464763 4.392193 9.447953 5.588135 48 H 3.436935 5.698761 5.407200 10.257745 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031814 9.070818 9.025834 7.925235 6.718592 27 C 8.702337 9.609254 9.365971 8.151932 7.069595 28 C 10.082440 10.990667 10.724879 9.489886 8.430606 29 C 10.839050 11.846231 11.706681 10.527065 9.387256 30 C 10.316595 11.422683 11.445183 10.360508 9.133014 31 C 8.963080 10.091944 10.173925 9.140508 7.882370 32 H 7.931913 8.370447 8.093590 7.335655 6.839910 33 H 9.088232 10.046378 10.106994 9.216758 8.168262 34 H 5.105078 5.995777 5.839284 4.726799 3.539115 35 H 6.797045 8.065452 8.393847 7.543036 6.170832 36 H 2.929244 4.246304 5.260325 5.271271 4.275220 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082823 41 H 8.263735 9.056406 8.681513 7.414566 6.433128 42 H 11.915764 12.912205 12.744269 11.544224 10.425869 43 H 11.040884 12.199054 12.305125 11.267123 10.007140 44 H 7.076818 8.229034 8.539998 7.772015 6.543524 45 H 5.409919 6.503107 6.798000 6.086312 4.904990 46 H 6.455286 7.444986 7.325304 6.172264 4.940604 47 H 6.782594 7.941473 8.097248 7.135664 5.821611 48 H 7.837336 8.942410 8.944928 7.837994 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626353 5.613523 6.430459 7.190324 7.201295 33 H 3.165476 3.688618 4.093272 4.082835 3.605977 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308988 8.318908 9.601047 10.029750 9.215687 37 H 8.331515 9.142516 10.508387 11.151081 10.504468 38 H 10.046104 10.630290 12.013453 12.838987 12.368955 39 H 8.149206 8.191948 9.477368 10.607117 10.581940 40 H 5.905011 6.139372 7.478325 8.484661 8.322859 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739905 3.987975 4.920347 4.975466 4.040168 45 H 3.461001 4.488556 5.708033 6.129180 5.423431 46 H 3.319640 3.649067 4.727849 5.433581 5.217390 47 H 4.007875 4.724285 5.633890 5.957079 5.405070 48 H 2.671968 3.194762 3.927384 4.236569 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466880 0.000000 33 H 3.108901 4.161389 0.000000 34 H 4.434594 5.023610 4.981124 0.000000 35 H 2.827907 7.126655 4.780211 3.483847 0.000000 36 H 7.860911 8.795437 8.574469 5.230524 5.211483 37 H 9.129043 8.392992 9.261660 5.632853 6.806446 38 H 11.022790 9.123110 10.880907 7.017976 8.931543 39 H 9.437749 7.382229 9.493435 5.012849 8.081817 40 H 7.130783 6.479383 7.590667 2.756846 5.632946 41 H 3.363415 5.279324 4.251784 3.182748 4.521279 42 H 3.383811 7.968695 4.847184 6.933353 6.052420 43 H 2.132497 7.987084 4.103284 6.554115 4.562710 44 H 2.800010 5.158780 2.677986 3.644755 2.561310 45 H 4.098944 4.602343 3.784058 2.559318 3.028767 46 H 4.242227 7.415051 6.258944 2.653782 3.060115 47 H 4.428844 8.596124 6.840295 3.881959 2.514162 48 H 3.069507 7.887993 5.750293 3.754773 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708603 2.455976 0.000000 39 H 6.282680 4.951701 4.298197 0.000000 40 H 4.744357 4.292300 4.950952 2.470218 0.000000 41 H 8.221479 8.815186 10.099803 7.351955 5.456945 42 H 11.091019 12.233337 13.910149 11.583268 9.503016 43 H 9.723185 11.144943 13.113455 11.541387 9.239361 44 H 6.056312 7.087359 9.032863 8.286903 6.107870 45 H 4.864579 5.513114 7.318927 6.656199 4.598823 46 H 5.799027 6.885483 8.468961 6.399523 4.061829 47 H 5.351733 6.963026 8.869598 7.555344 5.164359 48 H 6.691927 8.110868 9.929638 8.105638 5.719857 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478745 5.974572 4.513868 0.000000 45 H 4.571391 7.186940 6.069491 1.770132 0.000000 46 H 3.490850 6.387301 6.050753 4.763308 4.411552 47 H 4.893553 6.870192 5.983267 4.909147 4.829100 48 H 3.557950 5.131633 4.544970 4.417830 4.744998 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4526151366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000000 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 708. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2126 320. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000152 0.000000678 0.000000353 2 9 0.000000422 0.000001123 0.000000638 3 9 -0.000000218 0.000000344 -0.000000160 4 8 0.000000017 -0.000000173 -0.000000187 5 7 0.000000824 0.000000323 0.000000157 6 7 0.000001011 -0.000000919 0.000000484 7 7 0.000000641 -0.000000464 0.000000530 8 7 -0.000000330 0.000000296 -0.000000341 9 7 -0.000000488 -0.000002070 -0.000001152 10 6 0.000001001 -0.000000821 0.000000134 11 6 0.000000771 -0.000000121 0.000000392 12 6 0.000000477 0.000000106 0.000000340 13 6 -0.000000193 0.000000170 0.000000251 14 6 -0.000000123 0.000000849 0.000000147 15 6 -0.000000750 0.000000833 -0.000000035 16 6 0.000000277 0.000000262 0.000000067 17 6 -0.000000138 0.000000265 -0.000000005 18 6 -0.000000285 -0.000000142 0.000000148 19 6 -0.000000422 -0.000001819 -0.000000923 20 6 -0.000000244 -0.000000484 -0.000000388 21 6 -0.000000135 -0.000000712 -0.000000251 22 6 -0.000000279 -0.000001061 -0.000000534 23 6 -0.000000281 -0.000001354 -0.000000766 24 6 -0.000000467 -0.000001138 -0.000000806 25 6 -0.000000339 -0.000000743 -0.000000580 26 6 0.000000035 0.000000618 0.000000253 27 6 0.000000015 0.000000318 -0.000000067 28 6 -0.000000465 0.000000685 0.000000236 29 6 0.000000038 0.000000932 0.000000314 30 6 0.000000208 0.000001117 0.000000546 31 6 -0.000000001 0.000001044 0.000000398 32 1 0.000001009 -0.000001173 0.000000194 33 1 0.000001041 0.000000188 0.000000856 34 1 -0.000000198 -0.000000134 -0.000000140 35 1 0.000000009 0.000000972 0.000000390 36 1 -0.000000047 0.000000259 0.000000052 37 1 0.000000084 -0.000000558 -0.000000145 38 1 -0.000000085 -0.000001248 -0.000000498 39 1 -0.000000628 -0.000001327 -0.000000952 40 1 -0.000000488 -0.000000620 -0.000000579 41 1 -0.000000303 0.000000075 -0.000000155 42 1 -0.000000067 0.000001096 0.000000427 43 1 0.000000278 0.000001423 0.000000764 44 1 0.000000632 0.000000454 0.000000533 45 1 0.000000411 0.000000062 0.000000425 46 1 -0.000000705 0.000000537 -0.000000244 47 1 -0.000000728 0.000001060 -0.000000075 48 1 -0.000000645 0.000000992 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002070 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 0.000000391 RMS 0.000000092 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= 2.18D-11 DEPred=-1.17D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.79612293D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24905 0.75095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84682 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 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-0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D100 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 -0.00000 0.00000 -0.01161 D106 3.12680 0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.971044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926446 6.673682 2 9 0 -1.989202 10.819242 2.821674 3 9 0 2.367823 9.375971 -0.054676 4 8 0 1.084456 8.418395 4.470090 5 7 0 1.125817 11.197559 5.089233 6 7 0 2.143313 10.918555 5.935466 7 7 0 2.702033 12.623191 4.566729 8 7 0 -0.492368 7.381516 6.489986 9 7 0 3.769354 4.254672 11.990033 10 6 0 3.060287 11.796713 5.583484 11 6 0 1.480118 12.213149 4.284117 12 6 0 -0.101831 10.427966 5.115944 13 6 0 -0.055081 9.191362 4.179759 14 6 0 -1.351211 8.339295 4.373914 15 6 0 -1.369007 7.117972 3.443998 16 6 0 -1.478381 7.879594 5.803377 17 6 0 -2.193859 7.228666 8.034181 18 6 0 -0.874548 7.012719 7.765495 19 6 0 2.985415 4.722471 11.278563 20 6 0 0.121009 6.429785 8.682255 21 6 0 -0.114459 6.371335 10.060174 22 6 0 0.818232 5.810019 10.914136 23 6 0 2.013895 5.301811 10.397210 24 6 0 2.264403 5.361815 9.023727 25 6 0 1.322459 5.922308 8.177949 26 6 0 0.069880 9.649344 2.730044 27 6 0 1.179055 9.294867 1.966313 28 6 0 1.283546 9.734266 0.658470 29 6 0 0.320780 10.524754 0.057933 30 6 0 -0.791027 10.885632 0.808385 31 6 0 -0.892842 10.445722 2.114711 32 1 0 4.018862 11.848112 6.080662 33 1 0 0.825006 12.618450 3.526642 34 1 0 0.912614 7.973332 5.323020 35 1 0 -2.207699 8.974831 4.140716 36 1 0 -2.744123 7.002875 8.934794 37 1 0 -1.027538 6.782115 10.475298 38 1 0 0.628903 5.770816 11.980387 39 1 0 3.191662 4.967606 8.624553 40 1 0 1.511205 5.963463 7.112497 41 1 0 1.954046 8.677406 2.399052 42 1 0 0.441165 10.847248 -0.969017 43 1 0 -1.579475 11.502594 0.394508 44 1 0 -0.929772 11.081050 4.841442 45 1 0 -0.239984 10.104708 6.146937 46 1 0 -0.486906 6.499189 3.616905 47 1 0 -2.260013 6.514171 3.627462 48 1 0 -1.377294 7.427929 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917734 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647796 4.234230 4.799738 0.000000 5 N 5.482027 3.871471 5.596477 2.847596 0.000000 6 N 5.977150 5.175253 6.189650 3.085338 1.352499 7 N 7.665658 5.320445 5.658049 4.506241 2.188582 8 N 2.551362 5.245472 7.415602 2.764321 4.375251 9 N 9.342020 12.661490 13.163093 9.005266 10.139675 10 C 7.254609 5.837841 6.174816 4.068979 2.084573 11 C 6.630336 4.014709 5.259536 3.819855 1.343563 12 C 4.117882 2.996487 5.825907 2.421318 1.449174 13 C 4.045192 2.869705 4.882108 1.407236 2.499298 14 C 2.847117 2.994431 5.875229 2.438848 3.849289 15 C 3.697783 3.804119 5.594924 2.960311 5.057072 16 C 1.734565 4.218177 7.165837 2.938723 4.277937 17 C 1.718387 6.332799 9.531499 4.986537 5.953577 18 C 2.540037 6.338251 8.789369 4.083297 5.355066 19 C 8.187406 11.551467 12.266980 7.976767 9.148370 20 C 3.984808 7.620152 9.490108 4.756589 6.054017 21 C 4.699682 8.700253 10.839730 6.072635 7.038535 22 C 6.072288 9.922799 11.637529 6.957028 7.940384 23 C 6.758192 10.190955 11.223457 6.760748 7.982679 24 C 6.291553 9.292045 9.926809 5.609863 7.129694 25 C 4.977349 7.977263 8.988698 4.476083 6.116135 26 C 5.273586 2.369995 3.620765 2.360584 3.012930 27 C 6.427570 3.618454 2.346091 2.654439 3.657280 28 C 7.590285 4.070320 1.346332 4.037276 4.668807 29 C 7.835930 3.614001 2.350057 4.948442 5.139526 30 C 6.923994 2.343793 3.605867 4.797163 4.700771 31 C 5.610630 1.356952 4.059869 3.683418 3.672604 32 H 8.042903 6.912047 6.817608 4.792457 3.126637 33 H 6.810448 3.413780 5.071468 4.312525 2.133332 34 H 4.118734 4.772470 5.744967 0.977292 3.239715 35 H 2.847545 2.278039 6.220741 3.355054 4.117346 36 H 2.453639 7.246018 10.610096 6.049404 6.881871 37 H 4.423391 8.706385 11.363843 6.572706 7.289910 38 H 6.768912 10.780681 12.683207 7.976326 8.785470 39 H 7.115217 9.734289 9.769412 5.797226 7.455100 40 H 4.919301 7.364957 7.984196 3.631959 5.624757 41 H 6.569798 4.507247 2.584567 2.261077 3.778122 42 H 8.867534 4.502978 2.590885 5.991413 6.106869 43 H 7.360228 2.554600 4.506157 5.763608 5.426978 44 H 4.183801 2.295734 6.144379 3.359278 2.073745 45 H 3.538282 3.824616 6.766958 2.722060 2.044132 46 H 4.193672 4.642428 5.468624 2.623061 5.181052 47 H 3.433598 4.388196 6.570000 3.939741 5.961103 48 H 4.592889 3.472052 4.882127 3.366872 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445779 6.432594 0.000000 9 N 9.149269 11.237291 7.628233 0.000000 10 C 1.317533 1.358382 5.739082 9.921140 0.000000 11 C 2.200626 1.319500 5.665795 11.311901 2.087753 12 C 2.439870 3.603095 3.364724 10.017421 3.477219 13 C 3.301309 4.419148 2.967139 9.999879 4.296954 14 C 4.615488 5.900655 2.476432 10.045377 5.733944 15 C 5.743539 6.938395 3.180565 10.374775 6.788716 16 C 4.729630 6.442583 1.300667 8.885577 5.999307 17 C 6.068851 8.068077 2.302819 7.749407 7.380991 18 C 5.264224 7.382508 1.381664 6.857067 6.567397 19 C 8.224918 10.370650 6.488140 1.157405 9.082094 20 C 5.637696 7.871309 2.467400 5.383580 6.858983 21 C 6.541251 8.786140 3.729547 4.825828 7.717155 22 C 7.255352 9.500399 4.874462 3.505107 8.323651 23 C 7.174380 9.384596 5.086544 2.591374 8.151727 24 C 6.358410 8.531350 4.254271 3.505655 7.340069 25 C 5.537600 7.736017 2.876126 4.827037 6.652814 26 C 4.023028 4.375546 4.426775 11.337371 4.657880 27 C 4.395489 4.489918 5.188274 11.514693 4.783533 28 C 5.476169 5.062853 6.534208 12.830023 5.627278 29 C 6.166207 5.513896 7.205030 13.913360 6.297182 30 C 5.907487 5.417170 6.681962 13.776645 6.201956 31 C 4.903058 4.865890 5.356563 12.553371 5.429990 32 H 2.098294 2.150995 6.361542 9.625136 1.081061 33 H 3.229553 2.145934 6.159737 12.257689 3.146797 34 H 3.250238 5.039363 1.919904 8.150979 4.393015 35 H 5.092200 6.131679 3.316637 10.936948 6.147868 36 H 6.943742 8.962619 3.345273 7.701460 8.240348 37 H 6.911911 9.107088 4.065514 5.629615 8.110879 38 H 8.082928 10.306077 5.830618 3.487293 9.118302 39 H 6.613926 8.678343 4.894426 3.488331 7.476768 40 H 5.132046 7.228484 2.532331 5.639996 6.226102 41 H 4.191038 4.563719 4.939637 10.716475 4.592870 42 H 7.111559 6.237787 8.277651 14.915625 7.120151 43 H 6.700930 6.082308 7.437737 14.683274 6.967020 44 H 3.266060 3.955208 4.073766 10.944568 4.121089 45 H 2.527286 4.182736 2.756293 9.189096 3.751287 46 H 5.641327 6.969569 3.005516 9.657271 6.671864 47 H 6.641894 7.926175 3.474320 10.554202 7.748346 48 H 6.090532 6.952419 4.187081 11.338846 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391006 1.551714 0.000000 14 C 4.799086 2.544426 1.563223 0.000000 15 C 5.897808 3.918826 2.562556 1.535152 0.000000 16 C 5.462652 2.976854 2.526392 1.506938 2.481673 17 C 7.239210 4.809180 4.825258 3.916773 4.665021 18 C 6.686473 4.391028 4.274987 3.672850 4.350966 19 C 10.358497 8.947717 8.922366 8.919748 9.277921 20 C 7.391758 5.362246 5.284864 4.937151 5.489361 21 C 8.368530 6.395454 6.521913 6.142961 6.775333 22 C 9.240959 7.469337 7.586039 7.340179 7.892891 23 C 9.242371 7.658038 7.620103 7.538590 7.942898 24 C 8.367782 6.821709 6.596170 6.599910 6.886155 25 C 7.400099 5.630758 5.345077 5.240326 5.575293 26 C 3.313157 2.515602 1.525463 2.537329 2.997995 27 C 3.738879 3.583958 2.536365 3.621037 3.662656 28 C 4.396455 4.719063 3.806066 4.763655 4.651902 29 C 4.696315 5.076558 4.348408 5.118542 5.091854 30 C 4.359026 4.386287 3.844260 4.417085 4.634197 31 C 3.668931 3.103773 2.557280 3.122680 3.614921 32 H 3.131461 4.464034 5.221950 6.637956 7.639067 33 H 1.080374 2.860616 3.598062 4.874931 5.922481 34 H 4.401980 2.664058 1.930564 2.481861 3.077038 35 H 4.909914 2.738130 2.163833 1.091722 2.153310 36 H 8.162105 5.770318 5.884792 4.952559 5.661539 37 H 8.609018 6.547660 6.810577 6.305273 7.047595 38 H 10.072775 8.327281 8.545044 8.269001 8.869973 39 H 8.617811 7.278253 6.938130 7.076292 7.229241 40 H 6.859977 5.149748 4.633955 4.619290 4.804831 41 H 4.034793 3.830482 2.733434 3.865116 3.816599 42 H 5.526348 6.123511 5.431217 6.168416 6.054661 43 H 4.999505 5.062629 4.689744 5.088638 5.344960 44 H 2.720262 1.089659 2.184910 2.813079 4.225135 45 H 3.297631 1.089279 2.176735 2.737721 4.183439 46 H 6.079777 4.222640 2.784074 2.169349 1.091280 47 H 6.848220 4.710745 3.511995 2.171219 1.091845 48 H 5.884005 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452122 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254444 5.761901 10.288421 6.767348 27 C 4.877297 7.243256 6.561707 10.530324 7.377807 28 C 6.126836 8.530620 7.910372 11.865952 8.755124 29 C 6.576016 8.989335 8.553929 12.910046 9.549220 30 C 5.870151 8.219092 7.962902 12.722842 9.093086 31 C 4.531460 6.861648 6.611898 11.479227 7.764552 32 H 6.785698 7.984573 7.082736 8.880368 7.163784 33 H 5.739850 7.647302 7.230531 11.274135 8.085513 34 H 2.440571 4.189881 3.175281 7.094582 3.780693 35 H 2.120352 4.267125 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742037 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673274 3.401500 40 H 3.784571 4.022157 2.686850 4.590147 2.148079 41 H 4.899744 7.145533 6.290536 9.775017 6.920294 42 H 7.639173 10.054604 9.629455 13.928005 10.619017 43 H 6.510931 8.775450 8.659523 13.611426 9.864673 44 H 3.387568 5.160655 5.010435 9.858841 6.122928 45 H 2.569590 3.956126 3.547224 8.105878 4.479197 46 H 2.769332 4.791467 4.198187 8.597368 5.102171 47 H 2.685132 4.464757 4.392195 9.447965 5.588141 48 H 3.436935 5.698758 5.407202 10.257756 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031820 9.070822 9.025834 7.925231 6.718588 27 C 8.702344 9.609261 9.365975 8.151930 7.069593 28 C 10.082447 10.990674 10.724883 9.489885 8.430605 29 C 10.839056 11.846237 11.706683 10.527063 9.387254 30 C 10.316599 11.422687 11.445183 10.360504 9.133011 31 C 8.963084 10.091947 10.173924 9.140503 7.882365 32 H 7.931956 8.370488 8.093611 7.335653 6.839908 33 H 9.088238 10.046385 10.106996 9.216754 8.168258 34 H 5.105086 5.995783 5.839285 4.726794 3.539109 35 H 6.797046 8.065452 8.393846 7.543035 6.170831 36 H 2.929242 4.246302 5.260325 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263744 9.056415 8.681518 7.414566 6.433127 42 H 11.915770 12.912211 12.744272 11.544224 10.425867 43 H 11.040887 12.199057 12.305124 11.267119 10.007136 44 H 7.076815 8.229028 8.539985 7.771995 6.543504 45 H 5.409922 6.503104 6.797986 6.086289 4.904967 46 H 6.455291 7.444994 7.325317 6.172280 4.940619 47 H 6.782594 7.941476 8.097259 7.135680 5.821627 48 H 7.837339 8.942416 8.944938 7.838007 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626338 5.613504 6.430432 7.190296 7.201271 33 H 3.165497 3.688655 4.093310 4.082861 3.605987 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308990 8.318910 9.601049 10.029751 9.215688 37 H 8.331525 9.142527 10.508397 11.151090 10.504476 38 H 10.046111 10.630300 12.013463 12.838995 12.368961 39 H 8.149198 8.191943 9.477364 10.607112 10.581934 40 H 5.905001 6.139364 7.478319 8.484655 8.322852 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987977 4.920351 4.975470 4.040172 45 H 3.461001 4.488555 5.708032 6.129181 5.423433 46 H 3.319640 3.649067 4.727848 5.433581 5.217390 47 H 4.007876 4.724286 5.633891 5.957080 5.405071 48 H 2.671969 3.194764 3.927385 4.236570 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466861 0.000000 33 H 3.108906 4.161389 0.000000 34 H 4.434594 5.023615 4.981141 0.000000 35 H 2.827908 7.126654 4.780203 3.483848 0.000000 36 H 7.860913 8.795473 8.574466 5.230528 5.211482 37 H 9.129051 8.393051 9.261671 5.632865 6.806447 38 H 11.022795 9.123163 10.880917 7.017985 8.931544 39 H 9.437741 7.382208 9.493427 5.012840 8.081815 40 H 7.130775 6.479361 7.590657 2.756831 5.632945 41 H 3.363415 5.279308 4.251825 3.182749 4.521280 42 H 3.383811 7.968664 4.847209 6.933353 6.052420 43 H 2.132497 7.987058 4.103282 6.554115 4.562710 44 H 2.800012 5.158781 2.677973 3.644752 2.561303 45 H 4.098945 4.602349 3.784052 2.559313 3.028769 46 H 4.242226 7.415053 6.258962 2.653786 3.060115 47 H 4.428844 8.596126 6.840302 3.881962 2.514162 48 H 3.069508 7.887988 5.750307 3.754777 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708600 2.455976 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744361 4.292300 4.950951 2.470218 0.000000 41 H 8.221482 8.815199 10.099815 7.351950 5.456937 42 H 11.091020 12.233346 13.910157 11.583264 9.503011 43 H 9.723186 11.144949 13.113459 11.541380 9.239354 44 H 6.056312 7.087365 9.032862 8.286877 6.107844 45 H 4.864589 5.513128 7.318930 6.656169 4.598791 46 H 5.799023 6.885484 8.468967 6.399543 4.061849 47 H 5.351725 6.963020 8.869598 7.555365 5.164382 48 H 6.691923 8.110869 9.929642 8.105654 5.719872 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974576 4.513871 0.000000 45 H 4.571389 7.186941 6.069494 1.770132 0.000000 46 H 3.490851 6.387301 6.050752 4.763304 4.411552 47 H 4.893554 6.870192 5.983267 4.909142 4.829101 48 H 3.557951 5.131633 4.544970 4.417828 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522835946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2126 320. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000069 0.000000732 0.000000301 2 9 0.000000359 0.000001114 0.000000653 3 9 -0.000000300 0.000000388 -0.000000103 4 8 -0.000000071 -0.000000078 -0.000000124 5 7 0.000000727 -0.000000023 0.000000328 6 7 0.000000789 -0.000000608 0.000000431 7 7 0.000000971 -0.000000620 0.000000448 8 7 -0.000000265 0.000000104 -0.000000205 9 7 -0.000000585 -0.000002045 -0.000001233 10 6 0.000000926 -0.000000704 0.000000228 11 6 0.000000887 -0.000000110 0.000000402 12 6 0.000000495 0.000000150 0.000000357 13 6 -0.000000056 0.000000259 0.000000183 14 6 -0.000000167 0.000000724 0.000000147 15 6 -0.000000667 0.000000830 -0.000000056 16 6 0.000000013 0.000000375 0.000000057 17 6 -0.000000078 0.000000261 0.000000041 18 6 -0.000000210 -0.000000094 0.000000003 19 6 -0.000000089 -0.000001969 -0.000000649 20 6 -0.000000229 -0.000000505 -0.000000349 21 6 -0.000000109 -0.000000645 -0.000000363 22 6 -0.000000358 -0.000000980 -0.000000465 23 6 -0.000000446 -0.000001285 -0.000000841 24 6 -0.000000473 -0.000001177 -0.000000992 25 6 -0.000000467 -0.000000753 -0.000000571 26 6 0.000000024 0.000000576 0.000000239 27 6 -0.000000101 0.000000369 0.000000011 28 6 -0.000000295 0.000000621 0.000000159 29 6 -0.000000003 0.000000947 0.000000335 30 6 0.000000154 0.000001121 0.000000540 31 6 0.000000126 0.000000960 0.000000436 32 1 0.000000979 -0.000001139 0.000000202 33 1 0.000000982 0.000000174 0.000000705 34 1 -0.000000176 -0.000000137 -0.000000151 35 1 -0.000000005 0.000000946 0.000000374 36 1 -0.000000041 0.000000260 0.000000062 37 1 0.000000103 -0.000000495 -0.000000147 38 1 -0.000000034 -0.000001214 -0.000000478 39 1 -0.000000627 -0.000001396 -0.000000936 40 1 -0.000000522 -0.000000654 -0.000000571 41 1 -0.000000288 0.000000092 -0.000000150 42 1 -0.000000061 0.000001098 0.000000408 43 1 0.000000271 0.000001414 0.000000742 44 1 0.000000635 0.000000465 0.000000569 45 1 0.000000476 0.000000044 0.000000371 46 1 -0.000000741 0.000000547 -0.000000257 47 1 -0.000000745 0.000001055 -0.000000072 48 1 -0.000000642 0.000001006 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000064 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= -2.32D-11 DEPred=-3.97D-11 R= 5.84D-01 Trust test= 5.84D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.96014835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66094 0.33906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 -0.00000 0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 -0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 0.00000 1.89731 A17 1.85718 -0.00000 -0.00000 0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 -0.00000 0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 -0.00000 -0.00000 2.08947 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.628141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978075 7.926455 6.673686 2 9 0 -1.989204 10.819237 2.821670 3 9 0 2.367828 9.375974 -0.054672 4 8 0 1.084457 8.418399 4.470093 5 7 0 1.125812 11.197564 5.089232 6 7 0 2.143306 10.918566 5.935471 7 7 0 2.702028 12.623195 4.566726 8 7 0 -0.492368 7.381516 6.489987 9 7 0 3.769352 4.254658 11.990027 10 6 0 3.060280 11.796724 5.583487 11 6 0 1.480114 12.213150 4.284111 12 6 0 -0.101834 10.427969 5.115943 13 6 0 -0.055081 9.191364 4.179760 14 6 0 -1.351210 8.339295 4.373915 15 6 0 -1.369003 7.117970 3.444000 16 6 0 -1.478380 7.879595 5.803379 17 6 0 -2.193857 7.228675 8.034185 18 6 0 -0.874547 7.012721 7.765496 19 6 0 2.985413 4.722459 11.278558 20 6 0 0.121009 6.429785 8.682255 21 6 0 -0.114453 6.371342 10.060175 22 6 0 0.818237 5.810022 10.914136 23 6 0 2.013895 5.301804 10.397207 24 6 0 2.264397 5.361800 9.023722 25 6 0 1.322454 5.922297 8.177947 26 6 0 0.069881 9.649344 2.730044 27 6 0 1.179058 9.294869 1.966316 28 6 0 1.283549 9.734266 0.658472 29 6 0 0.320782 10.524751 0.057933 30 6 0 -0.791026 10.885628 0.808382 31 6 0 -0.892842 10.445719 2.114709 32 1 0 4.018852 11.848127 6.080669 33 1 0 0.825005 12.618445 3.526632 34 1 0 0.912614 7.973335 5.323022 35 1 0 -2.207699 8.974828 4.140714 36 1 0 -2.744120 7.002886 8.934799 37 1 0 -1.027528 6.782130 10.475302 38 1 0 0.628912 5.770825 11.980388 39 1 0 3.191652 4.967584 8.624547 40 1 0 1.511197 5.963447 7.112494 41 1 0 1.954049 8.677410 2.399056 42 1 0 0.441169 10.847245 -0.969017 43 1 0 -1.579475 11.502588 0.394504 44 1 0 -0.929776 11.081051 4.841439 45 1 0 -0.239988 10.104712 6.146936 46 1 0 -0.486900 6.499190 3.616909 47 1 0 -2.260007 6.514168 3.627464 48 1 0 -1.377289 7.427926 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917731 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647795 4.234231 4.799738 0.000000 5 N 5.482020 3.871472 5.596476 2.847596 0.000000 6 N 5.977143 5.175254 6.189653 3.085341 1.352499 7 N 7.665652 5.320446 5.658044 4.506238 2.188581 8 N 2.551362 5.245474 7.415601 2.764321 4.375254 9 N 9.342020 12.661494 13.163089 9.005266 10.139686 10 C 7.254601 5.837842 6.174817 4.068980 2.084573 11 C 6.630330 4.014710 5.259529 3.819851 1.343563 12 C 4.117876 2.996488 5.825906 2.421318 1.449174 13 C 4.045189 2.869706 4.882108 1.407236 2.499298 14 C 2.847117 2.994430 5.875230 2.438848 3.849289 15 C 3.697788 3.804119 5.594925 2.960311 5.057072 16 C 1.734565 4.218177 7.165837 2.938723 4.277937 17 C 1.718387 6.332798 9.531499 4.986535 5.953574 18 C 2.540037 6.338252 8.789368 4.083296 5.355067 19 C 8.187407 11.551471 12.266977 7.976767 9.148380 20 C 3.984808 7.620154 9.490106 4.756588 6.054021 21 C 4.699682 8.700254 10.839726 6.072631 7.038534 22 C 6.072289 9.922800 11.637525 6.957025 7.940386 23 C 6.758192 10.190958 11.223454 6.760748 7.982687 24 C 6.291553 9.292050 9.926809 5.609866 7.129708 25 C 4.977348 7.977267 8.988698 4.476086 6.116148 26 C 5.273585 2.369995 3.620765 2.360584 3.012930 27 C 6.427569 3.618454 2.346091 2.654439 3.657279 28 C 7.590285 4.070320 1.346332 4.037276 4.668806 29 C 7.835930 3.614001 2.350057 4.948442 5.139525 30 C 6.923993 2.343793 3.605867 4.797163 4.700771 31 C 5.610629 1.356952 4.059869 3.683418 3.672604 32 H 8.042895 6.912049 6.817611 4.792459 3.126637 33 H 6.810444 3.413780 5.071455 4.312519 2.133332 34 H 4.118732 4.772470 5.744966 0.977292 3.239717 35 H 2.847545 2.278039 6.220742 3.355054 4.117346 36 H 2.453639 7.246017 10.610096 6.049403 6.881866 37 H 4.423392 8.706384 11.363838 6.572700 7.289903 38 H 6.768913 10.780682 12.683201 7.976322 8.785468 39 H 7.115216 9.734295 9.769413 5.797231 7.455119 40 H 4.919300 7.364962 7.984198 3.631967 5.624775 41 H 6.569798 4.507247 2.584567 2.261077 3.778121 42 H 8.867534 4.502978 2.590885 5.991413 6.106868 43 H 7.360227 2.554600 4.506157 5.763608 5.426978 44 H 4.183795 2.295735 6.144378 3.359278 2.073746 45 H 3.538275 3.824617 6.766957 2.722060 2.044132 46 H 4.193677 4.642427 5.468626 2.623061 5.181052 47 H 3.433605 4.388195 6.570002 3.939741 5.961103 48 H 4.592893 3.472051 4.882128 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445783 6.432596 0.000000 9 N 9.149281 11.237303 7.628233 0.000000 10 C 1.317533 1.358382 5.739086 9.921154 0.000000 11 C 2.200627 1.319500 5.665797 11.311911 2.087753 12 C 2.439870 3.603095 3.364728 10.017429 3.477219 13 C 3.301311 4.419147 2.967140 9.999881 4.296955 14 C 4.615489 5.900654 2.476431 10.045376 5.733945 15 C 5.743541 6.938393 3.180562 10.374768 6.788717 16 C 4.729630 6.442581 1.300667 8.885577 5.999307 17 C 6.068845 8.068073 2.302819 7.749408 7.380985 18 C 5.264224 7.382508 1.381664 6.857067 6.567397 19 C 8.224930 10.370661 6.488140 1.157405 9.082106 20 C 5.637700 7.871313 2.467400 5.383580 6.858987 21 C 6.541247 8.786138 3.729546 4.825829 7.717152 22 C 7.255352 9.500400 4.874462 3.505107 8.323651 23 C 7.174389 9.384605 5.086544 2.591374 8.151737 24 C 6.358428 8.531365 4.254271 3.505655 7.340088 25 C 5.537617 7.736030 2.876126 4.827037 6.652830 26 C 4.023031 4.375544 4.426775 11.337372 4.657882 27 C 4.395493 4.489914 5.188274 11.514692 4.783535 28 C 5.476172 5.062849 6.534208 12.830022 5.627279 29 C 6.166209 5.513893 7.205030 13.913360 6.297183 30 C 5.907489 5.417168 6.681963 13.776647 6.201958 31 C 4.903060 4.865889 5.356564 12.553374 5.429992 32 H 2.098294 2.150995 6.361545 9.625151 1.081061 33 H 3.229553 2.145934 6.159738 12.257699 3.146797 34 H 3.250244 5.039363 1.919904 8.150979 4.393019 35 H 5.092201 6.131678 3.316638 10.936949 6.147868 36 H 6.943734 8.962614 3.345273 7.701460 8.240341 37 H 6.911900 9.107079 4.065513 5.629615 8.110867 38 H 8.082924 10.306074 5.830618 3.487294 9.118297 39 H 6.613951 8.678365 4.894427 3.488331 7.476795 40 H 5.132071 7.228503 2.532332 5.639996 6.226125 41 H 4.191041 4.563714 4.939637 10.716473 4.592872 42 H 7.111562 6.237783 8.277651 14.915624 7.120152 43 H 6.700932 6.082308 7.437738 14.683276 6.967021 44 H 3.266059 3.955208 4.073770 10.944577 4.121088 45 H 2.527285 4.182736 2.756298 9.189105 3.751286 46 H 5.641330 6.969567 3.005512 9.657262 6.671865 47 H 6.641896 7.926173 3.474317 10.554194 7.748347 48 H 6.090534 6.952416 4.187078 11.338840 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391004 1.551714 0.000000 14 C 4.799085 2.544427 1.563223 0.000000 15 C 5.897805 3.918826 2.562555 1.535152 0.000000 16 C 5.462651 2.976854 2.526391 1.506938 2.481673 17 C 7.239206 4.809177 4.825257 3.916773 4.665023 18 C 6.686473 4.391029 4.274987 3.672850 4.350964 19 C 10.358506 8.947725 8.922368 8.919748 9.277915 20 C 7.391762 5.362250 5.284864 4.937151 5.489358 21 C 8.368529 6.395453 6.521912 6.142960 6.775332 22 C 9.240961 7.469338 7.586039 7.340178 7.892888 23 C 9.242379 7.658044 7.620105 7.538590 7.942893 24 C 8.367795 6.821720 6.596174 6.599909 6.886147 25 C 7.400110 5.630768 5.345081 5.240326 5.575287 26 C 3.313153 2.515602 1.525463 2.537329 2.997995 27 C 3.738873 3.583957 2.536365 3.621037 3.662656 28 C 4.396448 4.719063 3.806066 4.763656 4.651903 29 C 4.696310 5.076557 4.348408 5.118543 5.091855 30 C 4.359023 4.386287 3.844260 4.417085 4.634197 31 C 3.668929 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464034 5.221952 6.637957 7.639069 33 H 1.080374 2.860616 3.598057 4.874929 5.922476 34 H 4.401979 2.664060 1.930564 2.481860 3.077035 35 H 4.909914 2.738130 2.163833 1.091722 2.153310 36 H 8.162101 5.770314 5.884790 4.952560 5.661542 37 H 8.609012 6.547655 6.810573 6.305272 7.047595 38 H 10.072774 8.327280 8.545042 8.269000 8.869971 39 H 8.617829 7.278267 6.938136 7.076292 7.229232 40 H 6.859993 5.149762 4.633962 4.619290 4.804822 41 H 4.034787 3.830481 2.733434 3.865117 3.816600 42 H 5.526342 6.123510 5.431217 6.168416 6.054662 43 H 4.999503 5.062629 4.689744 5.088638 5.344960 44 H 2.720264 1.089659 2.184910 2.813079 4.225135 45 H 3.297632 1.089279 2.176736 2.737721 4.183439 46 H 6.079773 4.222640 2.784074 2.169349 1.091280 47 H 6.848218 4.710745 3.511995 2.171218 1.091845 48 H 5.884001 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027140 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161040 3.753895 2.487157 3.717370 1.398334 26 C 3.869691 6.254443 5.761901 10.288422 6.767348 27 C 4.877297 7.243255 6.561706 10.530324 7.377806 28 C 6.126836 8.530620 7.910371 11.865950 8.755124 29 C 6.576016 8.989334 8.553929 12.910046 9.549220 30 C 5.870151 8.219092 7.962903 12.722843 9.093087 31 C 4.531460 6.861647 6.611898 11.479229 7.764553 32 H 6.785698 7.984567 7.082736 8.880382 7.163788 33 H 5.739848 7.647300 7.230532 11.274144 8.085517 34 H 2.440570 4.189879 3.175280 7.094583 3.780692 35 H 2.120352 4.267125 4.331997 9.797952 5.703133 36 H 3.489485 1.079294 2.205145 6.597053 2.932778 37 H 4.820224 2.742039 2.723898 4.581611 2.158310 38 H 6.858793 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022155 2.686850 4.590148 2.148079 41 H 4.899744 7.145533 6.290535 9.775014 6.920292 42 H 7.639173 10.054604 9.629455 13.928004 10.619017 43 H 6.510931 8.775450 8.659524 13.611429 9.864674 44 H 3.387568 5.160652 5.010436 9.858849 6.122932 45 H 2.569590 3.956122 3.547226 8.105887 4.479202 46 H 2.769332 4.791469 4.198185 8.597360 5.102167 47 H 2.685133 4.464760 4.392194 9.447958 5.588137 48 H 3.436935 5.698760 5.407201 10.257750 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031818 9.070821 9.025835 7.925233 6.718591 27 C 8.702341 9.609258 9.365974 8.151931 7.069594 28 C 10.082445 10.990671 10.724882 9.489886 8.430606 29 C 10.839054 11.846235 11.706683 10.527065 9.387255 30 C 10.316598 11.422686 11.445184 10.360507 9.133013 31 C 8.963083 10.091947 10.173925 9.140506 7.882368 32 H 7.931952 8.370487 8.093621 7.335673 6.839926 33 H 9.088238 10.046387 10.107003 9.216765 8.168267 34 H 5.105083 5.995781 5.839286 4.726797 3.539113 35 H 6.797046 8.065453 8.393847 7.543035 6.170832 36 H 2.929243 4.246303 5.260325 5.271272 4.275221 37 H 1.083874 2.131764 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263740 9.056411 8.681516 7.414566 6.433128 42 H 11.915767 12.912209 12.744271 11.544224 10.425868 43 H 11.040886 12.199057 12.305125 11.267122 10.007138 44 H 7.076816 8.229031 8.539992 7.772006 6.543513 45 H 5.409922 6.503107 6.797994 6.086301 4.904979 46 H 6.455288 7.444989 7.325309 6.172271 4.940610 47 H 6.782593 7.941474 8.097252 7.135671 5.821618 48 H 7.837337 8.942413 8.944932 7.838000 6.554859 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626340 5.613507 6.430435 7.190298 7.201273 33 H 3.165490 3.688644 4.093298 4.082850 3.605980 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094210 36 H 7.308989 8.318910 9.601048 10.029751 9.215688 37 H 8.331521 9.142523 10.508393 11.151087 10.504473 38 H 10.046108 10.630296 12.013459 12.838992 12.368959 39 H 8.149202 8.191946 9.477366 10.607115 10.581938 40 H 5.905006 6.139368 7.478322 8.484658 8.322855 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987977 4.920350 4.975470 4.040172 45 H 3.461001 4.488555 5.708032 6.129181 5.423433 46 H 3.319640 3.649068 4.727849 5.433582 5.217390 47 H 4.007876 4.724286 5.633892 5.957081 5.405071 48 H 2.671969 3.194765 3.927386 4.236570 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466863 0.000000 33 H 3.108901 4.161389 0.000000 34 H 4.434594 5.023620 4.981139 0.000000 35 H 2.827908 7.126654 4.780202 3.483847 0.000000 36 H 7.860912 8.795465 8.574463 5.230526 5.211482 37 H 9.129049 8.393037 9.261667 5.632860 6.806447 38 H 11.022794 9.123157 10.880917 7.017981 8.931544 39 H 9.437746 7.382239 9.493442 5.012845 8.081816 40 H 7.130779 6.479387 7.590670 2.756839 5.632945 41 H 3.363415 5.279311 4.251814 3.182748 4.521280 42 H 3.383811 7.968667 4.847199 6.933353 6.052421 43 H 2.132497 7.987060 4.103277 6.554115 4.562710 44 H 2.800012 5.158781 2.677976 3.644753 2.561304 45 H 4.098946 4.602348 3.784053 2.559316 3.028770 46 H 4.242226 7.415055 6.258956 2.653783 3.060115 47 H 4.428844 8.596127 6.840297 3.881960 2.514162 48 H 3.069508 7.887990 5.750301 3.754774 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708602 2.455976 0.000000 39 H 6.282682 4.951702 4.298197 0.000000 40 H 4.744359 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815193 10.099809 7.351953 5.456942 42 H 11.091020 12.233343 13.910154 11.583266 9.503014 43 H 9.723186 11.144947 13.113458 11.541384 9.239357 44 H 6.056308 7.087361 9.032863 8.286891 6.107857 45 H 4.864584 5.513123 7.318930 6.656185 4.598807 46 H 5.799026 6.885484 8.468963 6.399531 4.061838 47 H 5.351730 6.963023 8.869597 7.555352 5.164369 48 H 6.691925 8.110869 9.929640 8.105645 5.719864 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974576 4.513871 0.000000 45 H 4.571389 7.186941 6.069494 1.770132 0.000000 46 H 3.490851 6.387302 6.050753 4.763304 4.411553 47 H 4.893554 6.870193 5.983267 4.909142 4.829102 48 H 3.557952 5.131634 4.544970 4.417828 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522325663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3463. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 79. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000138 0.000000712 0.000000286 2 9 0.000000386 0.000001120 0.000000663 3 9 -0.000000315 0.000000377 -0.000000110 4 8 -0.000000067 -0.000000093 -0.000000110 5 7 0.000000555 -0.000000178 0.000000369 6 7 0.000000831 -0.000000649 0.000000197 7 7 0.000001100 -0.000000495 0.000000543 8 7 -0.000000272 0.000000152 -0.000000194 9 7 -0.000000455 -0.000002107 -0.000001110 10 6 0.000000996 -0.000000707 0.000000183 11 6 0.000000845 -0.000000122 0.000000617 12 6 0.000000493 0.000000166 0.000000323 13 6 -0.000000044 0.000000305 0.000000206 14 6 -0.000000127 0.000000756 0.000000151 15 6 -0.000000690 0.000000800 -0.000000063 16 6 0.000000058 0.000000339 0.000000146 17 6 -0.000000058 0.000000238 -0.000000013 18 6 -0.000000212 -0.000000085 -0.000000033 19 6 -0.000000521 -0.000001727 -0.000001036 20 6 -0.000000234 -0.000000492 -0.000000392 21 6 -0.000000090 -0.000000716 -0.000000283 22 6 -0.000000145 -0.000001116 -0.000000552 23 6 -0.000000335 -0.000001337 -0.000000752 24 6 -0.000000504 -0.000001144 -0.000000720 25 6 -0.000000378 -0.000000756 -0.000000557 26 6 0.000000028 0.000000577 0.000000205 27 6 -0.000000119 0.000000356 0.000000032 28 6 -0.000000298 0.000000626 0.000000157 29 6 0.000000001 0.000000945 0.000000332 30 6 0.000000180 0.000001128 0.000000539 31 6 0.000000120 0.000000951 0.000000448 32 1 0.000000994 -0.000001153 0.000000169 33 1 0.000000924 0.000000239 0.000000688 34 1 -0.000000164 -0.000000134 -0.000000137 35 1 -0.000000015 0.000000959 0.000000377 36 1 -0.000000049 0.000000250 0.000000074 37 1 0.000000052 -0.000000518 -0.000000146 38 1 -0.000000071 -0.000001238 -0.000000521 39 1 -0.000000638 -0.000001336 -0.000000946 40 1 -0.000000510 -0.000000615 -0.000000576 41 1 -0.000000311 0.000000089 -0.000000154 42 1 -0.000000061 0.000001101 0.000000405 43 1 0.000000269 0.000001431 0.000000743 44 1 0.000000633 0.000000457 0.000000568 45 1 0.000000493 0.000000041 0.000000334 46 1 -0.000000749 0.000000556 -0.000000258 47 1 -0.000000746 0.000001048 -0.000000074 48 1 -0.000000642 0.000001001 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000049 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 4.41D-11 DEPred=-9.63D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.04963699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.058722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926425 6.673674 2 9 0 -1.989186 10.819256 2.821689 3 9 0 2.367814 9.375961 -0.054685 4 8 0 1.084456 8.418373 4.470080 5 7 0 1.125832 11.197552 5.089224 6 7 0 2.143358 10.918528 5.935415 7 7 0 2.702018 12.623214 4.566717 8 7 0 -0.492367 7.381518 6.489990 9 7 0 3.769350 4.254694 11.990053 10 6 0 3.060313 11.796705 5.583431 11 6 0 1.480097 12.213172 4.284131 12 6 0 -0.101812 10.427953 5.115949 13 6 0 -0.055075 9.191353 4.179759 14 6 0 -1.351211 8.339297 4.373916 15 6 0 -1.369023 7.117978 3.443995 16 6 0 -1.478380 7.879590 5.803378 17 6 0 -2.193867 7.228646 8.034174 18 6 0 -0.874552 7.012711 7.765495 19 6 0 2.985410 4.722487 11.278580 20 6 0 0.121005 6.429783 8.682259 21 6 0 -0.114480 6.371307 10.060174 22 6 0 0.818211 5.809997 10.914141 23 6 0 2.013891 5.301821 10.397223 24 6 0 2.264416 5.361852 9.023744 25 6 0 1.322472 5.922339 8.177962 26 6 0 0.069885 9.649341 2.730045 27 6 0 1.179054 9.294859 1.966309 28 6 0 1.283543 9.734261 0.658467 29 6 0 0.320781 10.524759 0.057937 30 6 0 -0.791019 10.885644 0.808394 31 6 0 -0.892833 10.445729 2.114720 32 1 0 4.018904 11.848094 6.080578 33 1 0 0.824956 12.618494 3.526693 34 1 0 0.912618 7.973317 5.323015 35 1 0 -2.207694 8.974841 4.140724 36 1 0 -2.744135 7.002847 8.934782 37 1 0 -1.027574 6.782060 10.475293 38 1 0 0.628867 5.770773 11.980388 39 1 0 3.191688 4.967669 8.624577 40 1 0 1.511233 5.963513 7.112514 41 1 0 1.954042 8.677389 2.399041 42 1 0 0.441165 10.847257 -0.969012 43 1 0 -1.579464 11.502614 0.394524 44 1 0 -0.929758 11.081036 4.841459 45 1 0 -0.239955 10.104691 6.146943 46 1 0 -0.486926 6.499187 3.616894 47 1 0 -2.260033 6.514183 3.627461 48 1 0 -1.377313 7.427938 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917741 0.000000 3 F 8.714964 5.416649 0.000000 4 O 4.647803 4.234231 4.799738 0.000000 5 N 5.482050 3.871455 5.596473 2.847611 0.000000 6 N 5.977196 5.175236 6.189603 3.085329 1.352499 7 N 7.665680 5.320412 5.658065 4.506277 2.188582 8 N 2.551362 5.245469 7.415606 2.764322 4.375252 9 N 9.342021 12.661482 13.163107 9.005269 10.139670 10 C 7.254649 5.837814 6.174780 4.068991 2.084573 11 C 6.630346 4.014681 5.259575 3.819896 1.343563 12 C 4.117899 2.996486 5.825908 2.421320 1.449174 13 C 4.045199 2.869706 4.882109 1.407237 2.499300 14 C 2.847115 2.994431 5.875230 2.438847 3.849289 15 C 3.697768 3.804120 5.594926 2.960311 5.057075 16 C 1.734566 4.218179 7.165838 2.938724 4.277945 17 C 1.718386 6.332802 9.531502 4.986544 5.953599 18 C 2.540037 6.338250 8.789375 4.083303 5.355078 19 C 8.187407 11.551459 12.266994 7.976771 9.148367 20 C 3.984808 7.620148 9.490116 4.756593 6.054023 21 C 4.699681 8.700255 10.839747 6.072650 7.038562 22 C 6.072287 9.922799 11.637547 6.957042 7.940405 23 C 6.758193 10.190949 11.223469 6.760752 7.982678 24 C 6.291555 9.292033 9.926814 5.609856 7.129672 25 C 4.977351 7.977252 8.988700 4.476073 6.116114 26 C 5.273591 2.369995 3.620765 2.360585 3.012923 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590286 4.070319 1.346332 4.037275 4.668800 29 C 7.835932 3.614001 2.350057 4.948442 5.139515 30 C 6.923997 2.343793 3.605867 4.797164 4.700756 31 C 5.610635 1.356952 4.059869 3.683418 3.672590 32 H 8.042953 6.912020 6.817551 4.792460 3.126637 33 H 6.810442 3.413749 5.071558 4.312579 2.133332 34 H 4.118742 4.772470 5.744968 0.977292 3.239723 35 H 2.847545 2.278040 6.220742 3.355054 4.117340 36 H 2.453638 7.246022 10.610099 6.049412 6.881897 37 H 4.423389 8.706395 11.363865 6.572730 7.289956 38 H 6.768910 10.780685 12.683229 7.976345 8.785502 39 H 7.115219 9.734272 9.769411 5.797209 7.455061 40 H 4.919306 7.364941 7.984189 3.631932 5.624714 41 H 6.569801 4.507247 2.584566 2.261077 3.778126 42 H 8.867535 4.502978 2.590885 5.991413 6.106857 43 H 7.360230 2.554600 4.506157 5.763608 5.426960 44 H 4.183805 2.295733 6.144387 3.359279 2.073743 45 H 3.538310 3.824621 6.766956 2.722058 2.044135 46 H 4.193659 4.642428 5.468625 2.623060 5.181059 47 H 3.433574 4.388198 6.570003 3.939740 5.961105 48 H 4.592875 3.472053 4.882130 3.366873 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432609 0.000000 9 N 9.149272 11.237315 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921163 0.000000 11 C 2.200627 1.319500 5.665802 11.311909 2.087752 12 C 2.439872 3.603095 3.364712 10.017401 3.477220 13 C 3.301298 4.419159 2.967136 9.999876 4.296952 14 C 4.615487 5.900660 2.476433 10.045381 5.733946 15 C 5.743533 6.938408 3.180577 10.374796 6.788718 16 C 4.729648 6.442595 1.300666 8.885578 5.999326 17 C 6.068900 8.068105 2.302819 7.749408 7.381038 18 C 5.264255 7.382532 1.381664 6.857068 6.567432 19 C 8.224925 10.370676 6.488141 1.157405 9.082119 20 C 5.637721 7.871334 2.467401 5.383580 6.859017 21 C 6.541307 8.786187 3.729549 4.825828 7.717220 22 C 7.255399 9.500445 4.874464 3.505107 8.323711 23 C 7.174391 9.384621 5.086545 2.591374 8.151755 24 C 6.358387 8.531352 4.254270 3.505655 7.340064 25 C 5.537579 7.736018 2.876125 4.827037 6.652809 26 C 4.022999 4.375547 4.426775 11.337372 4.657858 27 C 4.395451 4.489932 5.188277 11.514701 4.783507 28 C 5.476125 5.062858 6.534211 12.830033 5.627242 29 C 6.166165 5.513882 7.205032 13.913366 6.297140 30 C 5.907452 5.417144 6.681962 13.776645 6.201917 31 C 4.903030 4.865869 5.356562 12.553369 5.429959 32 H 2.098294 2.150995 6.361563 9.625170 1.081061 33 H 3.229553 2.145934 6.159739 12.257695 3.146797 34 H 3.250234 5.039393 1.919907 8.150980 4.393029 35 H 5.092199 6.131669 3.316636 10.936947 6.147863 36 H 6.943799 8.962650 3.345273 7.701461 8.240403 37 H 6.911995 9.107152 4.065518 5.629614 8.110968 38 H 8.082992 10.306136 5.830621 3.487294 9.118380 39 H 6.613873 8.678329 4.894425 3.488332 7.476735 40 H 5.131990 7.228463 2.532329 5.639995 6.226064 41 H 4.191000 4.563751 4.939642 10.716487 4.592854 42 H 7.111516 6.237770 8.277654 14.915632 7.120106 43 H 6.700898 6.082271 7.437736 14.683271 6.966978 44 H 3.266066 3.955198 4.073745 10.944540 4.121088 45 H 2.527302 4.182736 2.756277 9.189065 3.751297 46 H 5.641321 6.969593 3.005531 9.657299 6.671871 47 H 6.641894 7.926185 3.474332 10.554226 7.748350 48 H 6.090520 6.952428 4.187091 11.338869 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391023 1.551714 0.000000 14 C 4.799091 2.544424 1.563223 0.000000 15 C 5.897823 3.918825 2.562556 1.535152 0.000000 16 C 5.462658 2.976853 2.526393 1.506939 2.481673 17 C 7.239222 4.809189 4.825263 3.916772 4.665015 18 C 6.686484 4.391025 4.274989 3.672852 4.350971 19 C 10.358506 8.947698 8.922364 8.919752 9.277941 20 C 7.391769 5.362236 5.284863 4.937153 5.489372 21 C 8.368556 6.395459 6.521922 6.142965 6.775339 22 C 9.240983 7.469336 7.586046 7.340183 7.892901 23 C 9.242381 7.658021 7.620101 7.538594 7.942916 24 C 8.367776 6.821677 6.596158 6.599912 6.886179 25 C 7.400091 5.630725 5.345065 5.240328 5.575316 26 C 3.313172 2.515602 1.525463 2.537329 2.997996 27 C 3.738914 3.583958 2.536365 3.621037 3.662658 28 C 4.396484 4.719064 3.806066 4.763655 4.651904 29 C 4.696325 5.076559 4.348409 5.118543 5.091855 30 C 4.359019 4.386287 3.844260 4.417085 4.634198 31 C 3.668923 3.103773 2.557281 3.122681 3.614922 32 H 3.131461 4.464035 5.221943 6.637958 7.639066 33 H 1.080374 2.860613 3.598089 4.874938 5.922505 34 H 4.402008 2.664053 1.930563 2.481864 3.077045 35 H 4.909903 2.738126 2.163832 1.091723 2.153310 36 H 8.162118 5.770330 5.884798 4.952559 5.661531 37 H 8.609058 6.547682 6.810594 6.305278 7.047594 38 H 10.072809 8.327289 8.545055 8.269005 8.869980 39 H 8.617792 7.278209 6.938111 7.076294 7.229270 40 H 6.859953 5.149700 4.633932 4.619292 4.804862 41 H 4.034842 3.830483 2.733434 3.865117 3.816602 42 H 5.526357 6.123512 5.431217 6.168416 6.054663 43 H 4.999485 5.062629 4.689744 5.088638 5.344960 44 H 2.720247 1.089659 2.184908 2.813068 4.225126 45 H 3.297626 1.089279 2.176736 2.737723 4.183441 46 H 6.079803 4.222639 2.784074 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761904 10.288422 6.767349 27 C 4.877299 7.243260 6.561711 10.530332 7.377812 28 C 6.126837 8.530624 7.910376 11.865961 8.755130 29 C 6.576017 8.989337 8.553933 12.910052 9.549224 30 C 5.870152 8.219094 7.962904 12.722842 9.093087 31 C 4.531461 6.861651 6.611899 11.479225 7.764552 32 H 6.785721 7.984633 7.082781 8.880406 7.163830 33 H 5.739849 7.647297 7.230531 11.274141 8.085515 34 H 2.440575 4.189889 3.175288 7.094584 3.780697 35 H 2.120352 4.267123 4.331996 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742032 2.723898 4.581610 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899746 7.145539 6.290542 9.775028 6.920302 42 H 7.639174 10.054606 9.629459 13.928012 10.619022 43 H 6.510931 8.775452 8.659523 13.611425 9.864672 44 H 3.387556 5.160651 5.010420 9.858814 6.122908 45 H 2.569593 3.956141 3.547219 8.105849 4.479181 46 H 2.769332 4.791463 4.198196 8.597395 5.102187 47 H 2.685131 4.464745 4.392198 9.447987 5.588152 48 H 3.436935 5.698752 5.407207 10.257778 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025836 7.925224 6.718580 27 C 8.702358 9.609275 9.365982 8.151929 7.069590 28 C 10.082461 10.990688 10.724892 9.489886 8.430603 29 C 10.839067 11.846248 11.706688 10.527062 9.387251 30 C 10.316607 11.422693 11.445184 10.360499 9.133005 31 C 8.963091 10.091952 10.173922 9.140495 7.882357 32 H 7.932039 8.370566 8.093651 7.335652 6.839908 33 H 9.088249 10.046396 10.107000 9.216750 8.168251 34 H 5.105100 5.995795 5.839288 4.726786 3.539099 35 H 6.797045 8.065451 8.393845 7.543033 6.170829 36 H 2.929237 4.246299 5.260326 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263761 9.056432 8.681529 7.414567 6.433126 42 H 11.915781 12.912222 12.744279 11.544224 10.425865 43 H 11.040891 12.199060 12.305122 11.267112 10.007128 44 H 7.076808 8.229016 8.539960 7.771958 6.543466 45 H 5.409924 6.503098 6.797960 6.086245 4.904924 46 H 6.455302 7.445009 7.325342 6.172312 4.940649 47 H 6.782595 7.941483 8.097279 7.135711 5.821656 48 H 7.837346 8.942427 8.944956 7.838031 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626308 5.613464 6.430379 7.190239 7.201222 33 H 3.165541 3.688731 4.093387 4.082914 3.606008 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037395 4.989145 5.046245 4.094210 36 H 7.308994 8.318915 9.601052 10.029754 9.215691 37 H 8.331541 9.142548 10.508417 11.151107 10.504489 38 H 10.046124 10.630318 12.013481 12.839009 12.368971 39 H 8.149185 8.191935 9.477359 10.607106 10.581923 40 H 5.904985 6.139351 7.478309 8.484645 8.322840 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987983 4.920358 4.975478 4.040178 45 H 3.461002 4.488553 5.708032 6.129183 5.423436 46 H 3.319640 3.649068 4.727849 5.433581 5.217389 47 H 4.007878 4.724288 5.633894 5.957082 5.405072 48 H 2.671972 3.194768 3.927388 4.236572 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466825 0.000000 33 H 3.108918 4.161388 0.000000 34 H 4.434595 5.023625 4.981177 0.000000 35 H 2.827908 7.126650 4.780189 3.483850 0.000000 36 H 7.860917 8.795544 8.574458 5.230537 5.211480 37 H 9.129064 8.393161 9.261689 5.632887 6.806448 38 H 11.022804 9.123264 10.880933 7.018001 8.931543 39 H 9.437728 7.382172 9.493418 5.012823 8.081813 40 H 7.130760 6.479321 7.590643 2.756803 5.632943 41 H 3.363415 5.279275 4.251910 3.182750 4.521281 42 H 3.383811 7.968602 4.847261 6.933354 6.052421 43 H 2.132497 7.987008 4.103280 6.554116 4.562710 44 H 2.800015 5.158784 2.677948 3.644744 2.561290 45 H 4.098949 4.602362 3.784039 2.559303 3.028773 46 H 4.242226 7.415055 6.259001 2.653795 3.060115 47 H 4.428846 8.596129 6.840316 3.881969 2.514163 48 H 3.069509 7.887977 5.750337 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708595 2.455974 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815222 10.099837 7.351944 5.456925 42 H 11.091022 12.233362 13.910173 11.583259 9.503003 43 H 9.723187 11.144959 13.113466 11.541368 9.239342 44 H 6.056310 7.087373 9.032858 8.286831 6.107796 45 H 4.864607 5.513151 7.318933 6.656113 4.598732 46 H 5.799017 6.885488 8.468979 6.399581 4.061889 47 H 5.351710 6.963010 8.869599 7.555404 5.164424 48 H 6.691915 8.110870 9.929650 8.105683 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974584 4.513876 0.000000 45 H 4.571386 7.186943 6.069497 1.770132 0.000000 46 H 3.490852 6.387300 6.050752 4.763297 4.411552 47 H 4.893557 6.870194 5.983268 4.909131 4.829104 48 H 3.557956 5.131635 4.544970 4.417823 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515866608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000009 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1619 1400. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000110 0.000000720 0.000000205 2 9 0.000000304 0.000001104 0.000000669 3 9 -0.000000509 0.000000449 0.000000021 4 8 -0.000000252 0.000000078 -0.000000080 5 7 0.000000667 -0.000000115 0.000000416 6 7 0.000000723 -0.000000697 0.000000151 7 7 0.000000994 -0.000000686 0.000000374 8 7 -0.000000035 -0.000000109 0.000000038 9 7 -0.000000483 -0.000002135 -0.000001107 10 6 0.000000855 -0.000000631 0.000000398 11 6 0.000001123 0.000000069 0.000000463 12 6 0.000000426 0.000000197 0.000000451 13 6 0.000000223 0.000000376 0.000000140 14 6 -0.000000238 0.000000488 0.000000150 15 6 -0.000000474 0.000000851 -0.000000072 16 6 -0.000000508 0.000000616 0.000000047 17 6 -0.000000101 0.000000222 0.000000129 18 6 -0.000000134 0.000000008 -0.000000353 19 6 -0.000000379 -0.000001724 -0.000000981 20 6 -0.000000217 -0.000000552 -0.000000246 21 6 -0.000000098 -0.000000649 -0.000000378 22 6 -0.000000097 -0.000001136 -0.000000520 23 6 -0.000000418 -0.000001334 -0.000000732 24 6 -0.000000471 -0.000001176 -0.000000757 25 6 -0.000000484 -0.000000769 -0.000000568 26 6 0.000000017 0.000000484 0.000000255 27 6 -0.000000235 0.000000392 0.000000049 28 6 0.000000010 0.000000520 -0.000000043 29 6 -0.000000081 0.000000950 0.000000440 30 6 0.000000146 0.000001138 0.000000506 31 6 0.000000179 0.000000931 0.000000490 32 1 0.000000982 -0.000001147 0.000000179 33 1 0.000000902 0.000000180 0.000000660 34 1 -0.000000174 -0.000000125 -0.000000186 35 1 -0.000000033 0.000000918 0.000000322 36 1 -0.000000025 0.000000222 0.000000071 37 1 0.000000048 -0.000000475 -0.000000187 38 1 -0.000000037 -0.000001234 -0.000000530 39 1 -0.000000659 -0.000001355 -0.000000920 40 1 -0.000000567 -0.000000592 -0.000000598 41 1 -0.000000270 0.000000073 -0.000000127 42 1 -0.000000046 0.000001103 0.000000391 43 1 0.000000288 0.000001424 0.000000725 44 1 0.000000674 0.000000482 0.000000644 45 1 0.000000597 -0.000000011 0.000000333 46 1 -0.000000813 0.000000561 -0.000000285 47 1 -0.000000792 0.000001044 -0.000000060 48 1 -0.000000637 0.000001049 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000621 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 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= -3.41D-11 DEPred=-3.06D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.18357292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 -0.00000 0.00000 -0.00000 -0.00000 2.14055 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03453 -0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55920 -0.00000 0.00000 -0.00002 -0.00002 -1.55922 D15 2.58164 -0.00000 0.00000 -0.00002 -0.00002 2.58162 D16 0.54201 -0.00000 0.00000 -0.00002 -0.00002 0.54200 D17 1.55272 -0.00000 0.00000 -0.00002 -0.00002 1.55270 D18 -0.58963 -0.00000 0.00000 -0.00002 -0.00002 -0.58965 D19 -2.62925 -0.00000 0.00000 -0.00002 -0.00002 -2.62927 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13343 -0.00000 0.00000 0.00000 0.00000 3.13343 D26 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92709 -0.00000 0.00000 -0.00000 -0.00000 0.92708 D31 3.04217 0.00000 0.00000 -0.00000 -0.00000 3.04217 D32 -1.12243 -0.00000 0.00000 -0.00000 -0.00000 -1.12243 D33 3.05284 -0.00000 0.00000 -0.00000 -0.00000 3.05283 D34 -1.11526 0.00000 0.00000 -0.00000 -0.00000 -1.11527 D35 1.00332 -0.00000 0.00000 -0.00000 -0.00000 1.00332 D36 -1.14006 0.00000 0.00000 -0.00000 -0.00000 -1.14006 D37 0.97503 0.00000 0.00000 -0.00000 -0.00000 0.97502 D38 3.09361 0.00000 0.00000 -0.00000 -0.00000 3.09361 D39 -1.05514 -0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07473 -0.00000 0.00000 0.00000 0.00000 1.07474 D41 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D42 3.11858 -0.00000 0.00000 0.00000 0.00000 3.11858 D43 -1.03473 0.00000 0.00000 0.00000 0.00000 -1.03473 D44 1.03071 0.00000 0.00000 0.00000 0.00000 1.03071 D45 1.00837 -0.00000 0.00000 0.00000 0.00000 1.00837 D46 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D47 -1.07950 -0.00000 0.00000 0.00000 0.00000 -1.07950 D48 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01002 D49 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 D51 -1.05848 -0.00000 0.00000 -0.00000 -0.00000 -1.05848 D52 -2.10667 0.00000 0.00000 0.00000 0.00000 -2.10667 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00366 0.00000 0.00000 0.00000 0.00000 1.00366 D55 3.09771 0.00000 0.00000 0.00000 0.00000 3.09771 D56 -1.09495 0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14035 0.00000 0.00000 0.00000 0.00000 -1.14034 D58 0.95370 0.00000 0.00000 0.00000 0.00000 0.95371 D59 3.04423 0.00000 0.00000 0.00000 0.00000 3.04423 D60 3.08028 -0.00000 0.00000 0.00000 0.00000 3.08028 D61 -1.10885 -0.00000 0.00000 0.00000 0.00000 -1.10885 D62 0.98167 -0.00000 0.00000 0.00000 0.00000 0.98167 D63 2.38675 -0.00000 0.00000 -0.00001 -0.00001 2.38673 D64 -0.78620 -0.00000 0.00000 -0.00001 -0.00001 -0.78621 D65 -1.74355 -0.00000 0.00000 -0.00001 -0.00001 -1.74356 D66 1.36669 -0.00000 0.00000 -0.00001 -0.00001 1.36668 D67 0.32602 -0.00000 0.00000 -0.00001 -0.00001 0.32601 D68 -2.84693 -0.00000 0.00000 -0.00001 -0.00001 -2.84694 D69 -0.01249 0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D71 3.10688 -0.00000 0.00000 -0.00000 -0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84398 -0.00000 0.00000 -0.00001 -0.00001 2.84397 D74 -0.29929 -0.00000 0.00000 -0.00001 -0.00001 -0.29930 D75 -0.31125 -0.00000 0.00000 -0.00001 -0.00001 -0.31126 D76 2.82866 -0.00000 0.00000 -0.00001 -0.00001 2.82865 D77 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D78 -0.02951 -0.00000 0.00000 -0.00000 -0.00000 -0.02951 D79 -0.01027 -0.00000 0.00000 -0.00000 -0.00000 -0.01027 D80 3.11375 -0.00000 0.00000 -0.00000 -0.00000 3.11375 D81 -3.13285 -0.00000 0.00000 0.00000 0.00000 -3.13285 D82 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D83 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D84 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.11766 0.00000 0.00000 0.00000 0.00000 -3.11766 D88 0.01492 0.00000 0.00000 0.00000 0.00000 0.01492 D89 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00591 -0.00000 0.00000 0.00000 0.00000 0.00591 D92 -3.13220 0.00000 0.00000 0.00000 0.00000 -3.13220 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D99 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D100 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D101 -3.12674 -0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.312046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926437 6.673679 2 9 0 -1.989194 10.819249 2.821683 3 9 0 2.367819 9.375968 -0.054679 4 8 0 1.084457 8.418385 4.470086 5 7 0 1.125823 11.197558 5.089227 6 7 0 2.143338 10.918545 5.935435 7 7 0 2.702020 12.623208 4.566716 8 7 0 -0.492367 7.381515 6.489988 9 7 0 3.769348 4.254679 11.990045 10 6 0 3.060300 11.796715 5.583450 11 6 0 1.480102 12.213164 4.284121 12 6 0 -0.101821 10.427959 5.115948 13 6 0 -0.055077 9.191357 4.179760 14 6 0 -1.351209 8.339295 4.373915 15 6 0 -1.369011 7.117974 3.443996 16 6 0 -1.478380 7.879591 5.803378 17 6 0 -2.193863 7.228657 8.034178 18 6 0 -0.874550 7.012714 7.765495 19 6 0 2.985410 4.722475 11.278572 20 6 0 0.121006 6.429783 8.682257 21 6 0 -0.114469 6.371324 10.060175 22 6 0 0.818222 5.810010 10.914140 23 6 0 2.013891 5.301813 10.397218 24 6 0 2.264406 5.361826 9.023735 25 6 0 1.322462 5.922317 8.177956 26 6 0 0.069883 9.649343 2.730046 27 6 0 1.179055 9.294864 1.966312 28 6 0 1.283545 9.734265 0.658470 29 6 0 0.320781 10.524758 0.057936 30 6 0 -0.791023 10.885639 0.808391 31 6 0 -0.892837 10.445726 2.114717 32 1 0 4.018884 11.848111 6.080610 33 1 0 0.824973 12.618474 3.526666 34 1 0 0.912617 7.973324 5.323017 35 1 0 -2.207695 8.974834 4.140719 36 1 0 -2.744128 7.002863 8.934789 37 1 0 -1.027553 6.782096 10.475297 38 1 0 0.628887 5.770800 11.980389 39 1 0 3.191669 4.967626 8.624565 40 1 0 1.511215 5.963478 7.112505 41 1 0 1.954045 8.677399 2.399048 42 1 0 0.441165 10.847254 -0.969013 43 1 0 -1.579470 11.502605 0.394518 44 1 0 -0.929766 11.081041 4.841456 45 1 0 -0.239964 10.104697 6.146942 46 1 0 -0.486912 6.499188 3.616901 47 1 0 -2.260019 6.514176 3.627460 48 1 0 -1.377298 7.427933 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917735 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647799 4.234231 4.799738 0.000000 5 N 5.482038 3.871460 5.596473 2.847605 0.000000 6 N 5.977176 5.175242 6.189621 3.085333 1.352499 7 N 7.665669 5.320423 5.658052 4.506261 2.188582 8 N 2.551362 5.245470 7.415604 2.764323 4.375255 9 N 9.342020 12.661486 13.163103 9.005269 10.139679 10 C 7.254631 5.837823 6.174792 4.068986 2.084573 11 C 6.630339 4.014690 5.259554 3.819878 1.343563 12 C 4.117888 2.996487 5.825907 2.421319 1.449174 13 C 4.045194 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875229 2.438847 3.849290 15 C 3.697778 3.804121 5.594924 2.960310 5.057073 16 C 1.734565 4.218177 7.165837 2.938724 4.277943 17 C 1.718387 6.332799 9.531500 4.986541 5.953590 18 C 2.540037 6.338250 8.789372 4.083301 5.355075 19 C 8.187407 11.551463 12.266989 7.976770 9.148375 20 C 3.984808 7.620150 9.490113 4.756592 6.054024 21 C 4.699681 8.700252 10.839738 6.072642 7.038550 22 C 6.072288 9.922797 11.637538 6.957035 7.940397 23 C 6.758192 10.190952 11.223464 6.760751 7.982684 24 C 6.291554 9.292041 9.926815 5.609863 7.129692 25 C 4.977349 7.977259 8.988702 4.476081 6.116133 26 C 5.273587 2.369995 3.620765 2.360584 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668802 29 C 7.835930 3.614001 2.350057 4.948441 5.139517 30 C 6.923994 2.343793 3.605867 4.797163 4.700760 31 C 5.610631 1.356952 4.059869 3.683418 3.672595 32 H 8.042931 6.912030 6.817571 4.792459 3.126637 33 H 6.810440 3.413759 5.071514 4.312554 2.133332 34 H 4.118738 4.772470 5.744967 0.977292 3.239722 35 H 2.847545 2.278039 6.220740 3.355054 4.117343 36 H 2.453638 7.246018 10.610098 6.049408 6.881885 37 H 4.423389 8.706386 11.363852 6.572716 7.289931 38 H 6.768911 10.780681 12.683217 7.976334 8.785486 39 H 7.115218 9.734284 9.769417 5.797222 7.455092 40 H 4.919303 7.364953 7.984197 3.631951 5.624747 41 H 6.569799 4.507247 2.584567 2.261077 3.778124 42 H 8.867533 4.502978 2.590885 5.991413 6.106860 43 H 7.360227 2.554600 4.506157 5.763608 5.426966 44 H 4.183796 2.295736 6.144386 3.359279 2.073744 45 H 3.538297 3.824622 6.766955 2.722056 2.044134 46 H 4.193667 4.642429 5.468625 2.623060 5.181056 47 H 3.433590 4.388197 6.570000 3.939740 5.961104 48 H 4.592884 3.472054 4.882126 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432606 0.000000 9 N 9.149280 11.237316 7.628234 0.000000 10 C 1.317533 1.358382 5.739098 9.921165 0.000000 11 C 2.200627 1.319500 5.665802 11.311914 2.087752 12 C 2.439871 3.603095 3.364719 10.017412 3.477219 13 C 3.301303 4.419153 2.967138 9.999879 4.296953 14 C 4.615489 5.900657 2.476432 10.045379 5.733946 15 C 5.743536 6.938400 3.180570 10.374784 6.788717 16 C 4.729643 6.442591 1.300667 8.885577 5.999320 17 C 6.068880 8.068094 2.302819 7.749407 7.381019 18 C 5.264246 7.382525 1.381664 6.857067 6.567422 19 C 8.224931 10.370675 6.488141 1.157405 9.082120 20 C 5.637717 7.871329 2.467401 5.383580 6.859010 21 C 6.541283 8.786168 3.729548 4.825828 7.717194 22 C 7.255381 9.500428 4.874463 3.505107 8.323689 23 C 7.174395 9.384620 5.086544 2.591374 8.151753 24 C 6.358411 8.531365 4.254271 3.505655 7.340083 25 C 5.537602 7.736031 2.876126 4.827037 6.652826 26 C 4.023010 4.375543 4.426775 11.337373 4.657866 27 C 4.395466 4.489922 5.188275 11.514699 4.783516 28 C 5.476142 5.062850 6.534210 12.830030 5.627254 29 C 6.166180 5.513882 7.205031 13.913365 6.297154 30 C 5.907465 5.417149 6.681962 13.776647 6.201930 31 C 4.903041 4.865874 5.356562 12.553371 5.429970 32 H 2.098294 2.150995 6.361560 9.625170 1.081061 33 H 3.229553 2.145934 6.159740 12.257699 3.146797 34 H 3.250239 5.039382 1.919906 8.150981 4.393026 35 H 5.092201 6.131673 3.316637 10.936948 6.147866 36 H 6.943775 8.962637 3.345273 7.701460 8.240380 37 H 6.911954 9.107120 4.065515 5.629614 8.110925 38 H 8.082964 10.306110 5.830619 3.487293 9.118347 39 H 6.613914 8.678354 4.894426 3.488332 7.476771 40 H 5.132034 7.228490 2.532331 5.639996 6.226101 41 H 4.191015 4.563734 4.939640 10.716483 4.592859 42 H 7.111532 6.237770 8.277652 14.915631 7.120121 43 H 6.700910 6.082282 7.437737 14.683274 6.966992 44 H 3.266063 3.955203 4.073753 10.944552 4.121089 45 H 2.527294 4.182736 2.756285 9.189078 3.751292 46 H 5.641324 6.969581 3.005522 9.657283 6.671868 47 H 6.641895 7.926179 3.474325 10.554213 7.748349 48 H 6.090524 6.952420 4.187085 11.338856 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391014 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897814 3.918826 2.562556 1.535152 0.000000 16 C 5.462656 2.976853 2.526392 1.506938 2.481673 17 C 7.239216 4.809183 4.825260 3.916772 4.665019 18 C 6.686481 4.391026 4.274988 3.672851 4.350968 19 C 10.358509 8.947708 8.922366 8.919750 9.277930 20 C 7.391768 5.362241 5.284864 4.937152 5.489366 21 C 8.368545 6.395453 6.521916 6.142962 6.775336 22 C 9.240974 7.469334 7.586042 7.340180 7.892895 23 C 9.242383 7.658030 7.620103 7.538592 7.942906 24 C 8.367790 6.821696 6.596167 6.599911 6.886165 25 C 7.400105 5.630745 5.345074 5.240327 5.575302 26 C 3.313162 2.515603 1.525463 2.537329 2.997995 27 C 3.738895 3.583958 2.536365 3.621036 3.662656 28 C 4.396467 4.719064 3.806066 4.763655 4.651902 29 C 4.696316 5.076559 4.348408 5.118542 5.091854 30 C 4.359017 4.386288 3.844260 4.417085 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637959 7.639067 33 H 1.080374 2.860615 3.598075 4.874933 5.922491 34 H 4.401998 2.664056 1.930563 2.481862 3.077040 35 H 4.909907 2.738130 2.163833 1.091722 2.153310 36 H 8.162112 5.770322 5.884794 4.952559 5.661537 37 H 8.609035 6.547665 6.810583 6.305274 7.047595 38 H 10.072793 8.327281 8.545047 8.269002 8.869976 39 H 8.617815 7.278236 6.938124 7.076293 7.229253 40 H 6.859978 5.149730 4.633948 4.619292 4.804843 41 H 4.034818 3.830482 2.733434 3.865116 3.816599 42 H 5.526347 6.123512 5.431217 6.168415 6.054661 43 H 4.999489 5.062629 4.689744 5.088638 5.344960 44 H 2.720255 1.089659 2.184909 2.813073 4.225131 45 H 3.297629 1.089279 2.176735 2.737724 4.183441 46 H 6.079790 4.222640 2.784074 2.169349 1.091280 47 H 6.848224 4.710745 3.511995 2.171219 1.091845 48 H 5.884010 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288422 6.767349 27 C 4.877298 7.243258 6.561709 10.530330 7.377810 28 C 6.126836 8.530622 7.910374 11.865958 8.755128 29 C 6.576016 8.989335 8.553931 12.910051 9.549222 30 C 5.870151 8.219092 7.962903 12.722843 9.093087 31 C 4.531460 6.861648 6.611898 11.479227 7.764552 32 H 6.785714 7.984610 7.082767 8.880403 7.163819 33 H 5.739848 7.647297 7.230532 11.274144 8.085517 34 H 2.440573 4.189885 3.175285 7.094584 3.780696 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022158 2.686851 4.590148 2.148079 41 H 4.899745 7.145536 6.290539 9.775024 6.920299 42 H 7.639172 10.054604 9.629457 13.928010 10.619020 43 H 6.510930 8.775450 8.659523 13.611426 9.864673 44 H 3.387559 5.160647 5.010423 9.858825 6.122915 45 H 2.569593 3.956133 3.547221 8.105861 4.479188 46 H 2.769332 4.791466 4.198191 8.597380 5.102178 47 H 2.685132 4.464753 4.392197 9.447975 5.588146 48 H 3.436935 5.698756 5.407204 10.257765 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070826 9.025836 7.925230 6.718587 27 C 8.702350 9.609268 9.365980 8.151932 7.069594 28 C 10.082453 10.990681 10.724889 9.489888 8.430607 29 C 10.839060 11.846242 11.706687 10.527065 9.387255 30 C 10.316601 11.422689 11.445184 10.360504 9.133010 31 C 8.963086 10.091948 10.173924 9.140501 7.882363 32 H 7.932006 8.370538 8.093646 7.335671 6.839926 33 H 9.088243 10.046392 10.107004 9.216761 8.168262 34 H 5.105093 5.995789 5.839288 4.726793 3.539107 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929240 4.246300 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263752 9.056423 8.681525 7.414569 6.433129 42 H 11.915774 12.912216 12.744277 11.544226 10.425869 43 H 11.040887 12.199057 12.305123 11.267118 10.007134 44 H 7.076805 8.229017 8.539970 7.771977 6.543486 45 H 5.409919 6.503097 6.797971 6.086267 4.904947 46 H 6.455296 7.445000 7.325327 6.172293 4.940631 47 H 6.782596 7.941480 8.097268 7.135693 5.821639 48 H 7.837342 8.942421 8.944945 7.838016 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626319 5.613478 6.430398 7.190259 7.201239 33 H 3.165518 3.688694 4.093348 4.082885 3.605992 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.308991 8.318912 9.601050 10.029752 9.215688 37 H 8.331530 9.142535 10.508405 11.151095 10.504479 38 H 10.046116 10.630308 12.013471 12.839000 12.368964 39 H 8.149196 8.191944 9.477366 10.607113 10.581933 40 H 5.904997 6.139362 7.478318 8.484654 8.322850 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987983 4.920358 4.975478 4.040179 45 H 3.461002 4.488553 5.708031 6.129182 5.423436 46 H 3.319641 3.649068 4.727849 5.433582 5.217391 47 H 4.007876 4.724286 5.633891 5.957080 5.405071 48 H 2.671969 3.194764 3.927384 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466838 0.000000 33 H 3.108908 4.161388 0.000000 34 H 4.434594 5.023625 4.981162 0.000000 35 H 2.827907 7.126653 4.780193 3.483849 0.000000 36 H 7.860914 8.795515 8.574460 5.230533 5.211481 37 H 9.129054 8.393110 9.261675 5.632874 6.806446 38 H 11.022797 9.123222 10.880924 7.017992 8.931543 39 H 9.437738 7.382213 9.493435 5.012836 8.081815 40 H 7.130771 6.479361 7.590662 2.756822 5.632945 41 H 3.363415 5.279287 4.251870 3.182749 4.521279 42 H 3.383811 7.968624 4.847232 6.933353 6.052419 43 H 2.132497 7.987026 4.103275 6.554115 4.562709 44 H 2.800017 5.158782 2.677962 3.644747 2.561297 45 H 4.098949 4.602355 3.784046 2.559306 3.028776 46 H 4.242228 7.415055 6.258982 2.653789 3.060115 47 H 4.428845 8.596128 6.840306 3.881965 2.514162 48 H 3.069509 7.887979 5.750319 3.754778 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708598 2.455975 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815208 10.099825 7.351952 5.456936 42 H 11.091020 12.233351 13.910163 11.583266 9.503011 43 H 9.723185 11.144951 13.113460 11.541378 9.239351 44 H 6.056304 7.087359 9.032853 8.286857 6.107824 45 H 4.864597 5.513133 7.318926 6.656143 4.598765 46 H 5.799021 6.885486 8.468972 6.399558 4.061865 47 H 5.351720 6.963018 8.869600 7.555381 5.164398 48 H 6.691920 8.110870 9.929646 8.105666 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478752 5.974584 4.513877 0.000000 45 H 4.571386 7.186942 6.069498 1.770132 0.000000 46 H 3.490851 6.387302 6.050754 4.763301 4.411552 47 H 4.893553 6.870192 5.983267 4.909136 4.829105 48 H 3.557951 5.131633 4.544971 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518968659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2604 447. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000030 0.000000664 0.000000236 2 9 0.000000417 0.000001094 0.000000631 3 9 -0.000000332 0.000000389 -0.000000109 4 8 -0.000000123 -0.000000056 -0.000000056 5 7 0.000000899 0.000000050 0.000000334 6 7 0.000000588 -0.000000599 0.000000043 7 7 0.000000913 -0.000000238 0.000000387 8 7 -0.000000202 0.000000140 -0.000000265 9 7 -0.000000508 -0.000002069 -0.000001167 10 6 0.000001024 -0.000001028 0.000000427 11 6 0.000000690 -0.000000391 0.000000633 12 6 0.000000612 0.000000212 0.000000348 13 6 -0.000000051 0.000000328 0.000000118 14 6 -0.000000148 0.000000720 0.000000220 15 6 -0.000000644 0.000000848 -0.000000036 16 6 -0.000000173 0.000000457 0.000000056 17 6 -0.000000207 0.000000275 0.000000044 18 6 -0.000000163 -0.000000109 -0.000000043 19 6 -0.000000406 -0.000001802 -0.000000922 20 6 -0.000000212 -0.000000517 -0.000000287 21 6 -0.000000121 -0.000000696 -0.000000292 22 6 -0.000000176 -0.000001104 -0.000000577 23 6 -0.000000319 -0.000001342 -0.000000778 24 6 -0.000000487 -0.000001144 -0.000000721 25 6 -0.000000371 -0.000000764 -0.000000588 26 6 0.000000004 0.000000577 0.000000184 27 6 -0.000000181 0.000000366 0.000000075 28 6 -0.000000203 0.000000565 0.000000172 29 6 -0.000000031 0.000000973 0.000000297 30 6 0.000000123 0.000001134 0.000000598 31 6 0.000000146 0.000000935 0.000000528 32 1 0.000001079 -0.000001123 0.000000187 33 1 0.000000988 0.000000236 0.000000739 34 1 -0.000000145 -0.000000137 -0.000000158 35 1 -0.000000003 0.000000930 0.000000361 36 1 -0.000000034 0.000000235 0.000000074 37 1 0.000000059 -0.000000537 -0.000000164 38 1 -0.000000071 -0.000001259 -0.000000503 39 1 -0.000000634 -0.000001321 -0.000000938 40 1 -0.000000521 -0.000000590 -0.000000595 41 1 -0.000000310 0.000000093 -0.000000165 42 1 -0.000000055 0.000001105 0.000000388 43 1 0.000000279 0.000001437 0.000000731 44 1 0.000000629 0.000000453 0.000000571 45 1 0.000000502 0.000000029 0.000000342 46 1 -0.000000755 0.000000543 -0.000000269 47 1 -0.000000759 0.000001037 -0.000000074 48 1 -0.000000640 0.000001005 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000061 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= 0.00D+00 DEPred=-7.31D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-8.83081500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25991 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91183 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94768 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07745 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09413 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14055 -0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00000 -0.00000 3.11344 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27112 -0.00000 0.00000 -0.00002 -0.00002 1.27110 D6 -0.83631 -0.00000 0.00000 -0.00002 -0.00002 -0.83633 D7 -2.93514 0.00000 0.00000 -0.00002 -0.00002 -2.93516 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 -0.00000 0.00000 0.00000 0.00000 3.11826 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 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3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.036453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978091 7.926401 6.673664 2 9 0 -1.989174 10.819272 2.821703 3 9 0 2.367802 9.375949 -0.054695 4 8 0 1.084456 8.418356 4.470072 5 7 0 1.125846 11.197543 5.089219 6 7 0 2.143395 10.918501 5.935378 7 7 0 2.702014 12.623225 4.566711 8 7 0 -0.492368 7.381521 6.489992 9 7 0 3.769349 4.254723 11.990072 10 6 0 3.060338 11.796690 5.583394 11 6 0 1.480088 12.213185 4.284144 12 6 0 -0.101796 10.427942 5.115955 13 6 0 -0.055070 9.191346 4.179758 14 6 0 -1.351212 8.339299 4.373917 15 6 0 -1.369037 7.117984 3.443990 16 6 0 -1.478381 7.879586 5.803377 17 6 0 -2.193875 7.228623 8.034165 18 6 0 -0.874557 7.012703 7.765493 19 6 0 2.985409 4.722509 11.278595 20 6 0 0.121001 6.429782 8.682261 21 6 0 -0.114501 6.371281 10.060173 22 6 0 0.818191 5.809978 10.914143 23 6 0 2.013889 5.301835 10.397234 24 6 0 2.264430 5.361891 9.023759 25 6 0 1.322485 5.922370 8.177973 26 6 0 0.069887 9.649340 2.730046 27 6 0 1.179050 9.294851 1.966304 28 6 0 1.283537 9.734257 0.658463 29 6 0 0.320778 10.524764 0.057939 30 6 0 -0.791015 10.885656 0.808403 31 6 0 -0.892826 10.445737 2.114728 32 1 0 4.018941 11.848070 6.080520 33 1 0 0.824927 12.618525 3.526733 34 1 0 0.912621 7.973306 5.323010 35 1 0 -2.207691 8.974851 4.140731 36 1 0 -2.744146 7.002815 8.934769 37 1 0 -1.027608 6.782009 10.475286 38 1 0 0.628834 5.770735 11.980388 39 1 0 3.191716 4.967733 8.624598 40 1 0 1.511260 5.963562 7.112528 41 1 0 1.954034 8.677373 2.399031 42 1 0 0.441160 10.847264 -0.969009 43 1 0 -1.579458 11.502634 0.394539 44 1 0 -0.929744 11.081027 4.841475 45 1 0 -0.239929 10.104675 6.146948 46 1 0 -0.486943 6.499186 3.616884 47 1 0 -2.260050 6.514195 3.627458 48 1 0 -1.377329 7.427948 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917749 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647808 4.234231 4.799737 0.000000 5 N 5.482074 3.871443 5.596473 2.847620 0.000000 6 N 5.977235 5.175224 6.189572 3.085320 1.352499 7 N 7.665703 5.320389 5.658082 4.506302 2.188582 8 N 2.551362 5.245465 7.415609 2.764323 4.375249 9 N 9.342021 12.661472 13.163120 9.005271 10.139656 10 C 7.254684 5.837795 6.174759 4.068998 2.084573 11 C 6.630360 4.014661 5.259607 3.819925 1.343563 12 C 4.117917 2.996485 5.825910 2.421321 1.449174 13 C 4.045207 2.869706 4.882109 1.407237 2.499302 14 C 2.847114 2.994432 5.875228 2.438847 3.849290 15 C 3.697754 3.804122 5.594924 2.960310 5.057077 16 C 1.734566 4.218179 7.165838 2.938726 4.277951 17 C 1.718386 6.332805 9.531504 4.986550 5.953620 18 C 2.540038 6.338249 8.789378 4.083307 5.355086 19 C 8.187407 11.551450 12.267005 7.976773 9.148356 20 C 3.984808 7.620144 9.490122 4.756597 6.054024 21 C 4.699679 8.700256 10.839760 6.072663 7.038582 22 C 6.072286 9.922797 11.637562 6.957053 7.940418 23 C 6.758194 10.190941 11.223479 6.760754 7.982669 24 C 6.291557 9.292021 9.926816 5.609847 7.129643 25 C 4.977353 7.977240 8.988700 4.476063 6.116087 26 C 5.273595 2.369995 3.620765 2.360584 3.012919 27 C 6.427574 3.618454 2.346091 2.654439 3.657276 28 C 7.590286 4.070319 1.346332 4.037275 4.668798 29 C 7.835933 3.614001 2.350057 4.948442 5.139508 30 C 6.923999 2.343793 3.605867 4.797163 4.700747 31 C 5.610640 1.356952 4.059869 3.683418 3.672581 32 H 8.042994 6.912001 6.817515 4.792462 3.126637 33 H 6.810444 3.413729 5.071626 4.312617 2.133332 34 H 4.118750 4.772469 5.744969 0.977292 3.239727 35 H 2.847545 2.278041 6.220740 3.355053 4.117337 36 H 2.453637 7.246026 10.610101 6.049419 6.881921 37 H 4.423386 8.706402 11.363883 6.572750 7.289995 38 H 6.768908 10.780686 12.683249 7.976361 8.785526 39 H 7.115222 9.734255 9.769409 5.797192 7.455016 40 H 4.919309 7.364925 7.984180 3.631907 5.624667 41 H 6.569803 4.507247 2.584566 2.261077 3.778130 42 H 8.867535 4.502978 2.590885 5.991413 6.106851 43 H 7.360233 2.554600 4.506157 5.763608 5.426949 44 H 4.183815 2.295733 6.144394 3.359280 2.073741 45 H 3.538338 3.824625 6.766955 2.722055 2.044136 46 H 4.193645 4.642429 5.468622 2.623058 5.181063 47 H 3.433552 4.388200 6.570000 3.939739 5.961106 48 H 4.592862 3.472055 4.882128 3.366872 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432616 0.000000 9 N 9.149261 11.237319 7.628235 0.000000 10 C 1.317533 1.358382 5.739108 9.921164 0.000000 11 C 2.200627 1.319500 5.665803 11.311904 2.087752 12 C 2.439873 3.603094 3.364700 10.017380 3.477220 13 C 3.301289 4.419167 2.967133 9.999872 4.296950 14 C 4.615486 5.900664 2.476435 10.045384 5.733948 15 C 5.743528 6.938417 3.180586 10.374815 6.788719 16 C 4.729660 6.442605 1.300666 8.885579 5.999339 17 C 6.068939 8.068129 2.302819 7.749408 7.381075 18 C 5.264277 7.382549 1.381665 6.857068 6.567456 19 C 8.224918 10.370681 6.488142 1.157405 9.082123 20 C 5.637733 7.871348 2.467402 5.383581 6.859036 21 C 6.541347 8.786221 3.729552 4.825828 7.717267 22 C 7.255430 9.500475 4.874466 3.505107 8.323751 23 C 7.174389 9.384629 5.086546 2.591374 8.151763 24 C 6.358354 8.531339 4.254270 3.505655 7.340042 25 C 5.537549 7.736005 2.876125 4.827037 6.652790 26 C 4.022978 4.375548 4.426774 11.337371 4.657843 27 C 4.395424 4.489945 5.188278 11.514707 4.783491 28 C 5.476095 5.062866 6.534213 12.830040 5.627220 29 C 6.166137 5.513877 7.205033 13.913370 6.297114 30 C 5.907429 5.417128 6.681961 13.776644 6.201891 31 C 4.903011 4.865856 5.356560 12.553365 5.429939 32 H 2.098294 2.150995 6.361575 9.625177 1.081061 33 H 3.229553 2.145934 6.159739 12.257689 3.146797 34 H 3.250226 5.039411 1.919909 8.150980 4.393035 35 H 5.092198 6.131663 3.316635 10.936946 6.147860 36 H 6.943846 8.962679 3.345274 7.701461 8.240448 37 H 6.912061 9.107203 4.065521 5.629614 8.111038 38 H 8.083039 10.306178 5.830623 3.487294 9.118436 39 H 6.613813 8.678296 4.894424 3.488332 7.476686 40 H 5.131929 7.228429 2.532327 5.639995 6.226016 41 H 4.190974 4.563777 4.939644 10.716496 4.592844 42 H 7.111487 6.237764 8.277654 14.915638 7.120077 43 H 6.700876 6.082248 7.437734 14.683267 6.966950 44 H 3.266071 3.955191 4.073727 10.944512 4.121088 45 H 2.527312 4.182735 2.756261 9.189034 3.751302 46 H 5.641315 6.969611 3.005544 9.657325 6.671875 47 H 6.641892 7.926192 3.474343 10.554250 7.748353 48 H 6.090509 6.952435 4.187100 11.338889 6.994795 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391035 1.551714 0.000000 14 C 4.799094 2.544423 1.563222 0.000000 15 C 5.897834 3.918825 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526394 1.506939 2.481672 17 C 7.239235 4.809199 4.825269 3.916772 4.665008 18 C 6.686491 4.391022 4.274990 3.672853 4.350975 19 C 10.358502 8.947678 8.922360 8.919756 9.277959 20 C 7.391772 5.362226 5.284862 4.937155 5.489382 21 C 8.368576 6.395463 6.521930 6.142968 6.775344 22 C 9.240999 7.469334 7.586051 7.340186 7.892910 23 C 9.242379 7.658003 7.620098 7.538597 7.942933 24 C 8.367758 6.821645 6.596147 6.599914 6.886201 25 C 7.400074 5.630694 5.345052 5.240329 5.575336 26 C 3.313184 2.515603 1.525463 2.537329 2.997996 27 C 3.738941 3.583959 2.536365 3.621036 3.662657 28 C 4.396507 4.719065 3.806066 4.763654 4.651902 29 C 4.696336 5.076560 4.348409 5.118542 5.091853 30 C 4.359016 4.386288 3.844260 4.417085 4.634197 31 C 3.668918 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221939 6.637960 7.639065 33 H 1.080374 2.860611 3.598110 4.874944 5.922523 34 H 4.402026 2.664048 1.930562 2.481867 3.077052 35 H 4.909897 2.738125 2.163832 1.091723 2.153310 36 H 8.162134 5.770343 5.884804 4.952558 5.661523 37 H 8.609091 6.547701 6.810610 6.305282 7.047593 38 H 10.072833 8.327295 8.545064 8.269009 8.869986 39 H 8.617760 7.278165 6.938093 7.076295 7.229298 40 H 6.859921 5.149655 4.633909 4.619292 4.804890 41 H 4.034878 3.830484 2.733434 3.865116 3.816600 42 H 5.526367 6.123514 5.431217 6.168415 6.054660 43 H 4.999473 5.062629 4.689744 5.088637 5.344959 44 H 2.720237 1.089659 2.184907 2.813062 4.225122 45 H 3.297622 1.089279 2.176735 2.737725 4.183442 46 H 6.079821 4.222638 2.784074 2.169349 1.091280 47 H 6.848237 4.710743 3.511995 2.171219 1.091845 48 H 5.884031 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027134 2.500932 3.716509 1.399115 22 C 5.973061 4.402200 3.771729 2.451989 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933607 3.763197 2.452123 2.418947 25 C 4.161040 3.753901 2.487159 3.717370 1.398334 26 C 3.869693 6.254452 5.761906 10.288421 6.767350 27 C 4.877299 7.243263 6.561715 10.530338 7.377816 28 C 6.126837 8.530626 7.910379 11.865968 8.755134 29 C 6.576017 8.989339 8.553934 12.910056 9.549226 30 C 5.870152 8.219096 7.962904 12.722841 9.093086 31 C 4.531461 6.861654 6.611899 11.479221 7.764550 32 H 6.785737 7.984680 7.082812 8.880417 7.163856 33 H 5.739850 7.647298 7.230531 11.274135 8.085513 34 H 2.440579 4.189896 3.175293 7.094585 3.780701 35 H 2.120351 4.267123 4.331995 9.797949 5.703129 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820229 2.742027 2.723898 4.581610 2.158311 38 H 6.858795 5.066142 4.644136 2.672963 3.401452 39 H 6.184496 5.870675 4.631905 2.673275 3.401501 40 H 3.784571 4.022166 2.686853 4.590147 2.148079 41 H 4.899746 7.145542 6.290547 9.775037 6.920308 42 H 7.639173 10.054607 9.629461 13.928017 10.619024 43 H 6.510931 8.775453 8.659523 13.611421 9.864671 44 H 3.387548 5.160651 5.010408 9.858787 6.122890 45 H 2.569596 3.956156 3.547215 8.105820 4.479165 46 H 2.769332 4.791457 4.198202 8.597420 5.102201 47 H 2.685129 4.464734 4.392202 9.448009 5.588163 48 H 3.436934 5.698747 5.407211 10.257797 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031838 9.070838 9.025835 7.925216 6.718572 27 C 8.702370 9.609286 9.365987 8.151926 7.069585 28 C 10.082472 10.990700 10.724898 9.489885 8.430601 29 C 10.839076 11.846256 11.706692 10.527059 9.387247 30 C 10.316612 11.422698 11.445183 10.360492 9.132998 31 C 8.963096 10.091955 10.173919 9.140486 7.882348 32 H 7.932099 8.370619 8.093667 7.335631 6.839891 33 H 9.088257 10.046402 10.106996 9.216735 8.168237 34 H 5.105112 5.995805 5.839289 4.726777 3.539088 35 H 6.797045 8.065451 8.393844 7.543031 6.170828 36 H 2.929233 4.246296 5.260326 5.271280 4.275230 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390862 3.867326 3.388188 2.140579 1.082823 41 H 8.263776 9.056447 8.681538 7.414566 6.433123 42 H 11.915789 12.912231 12.744283 11.544222 10.425862 43 H 11.040895 12.199062 12.305119 11.267104 10.007121 44 H 7.076802 8.229005 8.539935 7.771922 6.543432 45 H 5.409925 6.503091 6.797933 6.086203 4.904883 46 H 6.455311 7.445023 7.325364 6.172341 4.940676 47 H 6.782597 7.941490 8.097298 7.135740 5.821684 48 H 7.837352 8.942437 8.944973 7.838053 6.554907 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626288 5.613438 6.430345 7.190203 7.201190 33 H 3.165574 3.688788 4.093446 4.082956 3.606026 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037394 4.989143 5.046244 4.094209 36 H 7.308999 8.318918 9.601054 10.029756 9.215693 37 H 8.331556 9.142565 10.508433 11.151120 10.504500 38 H 10.046134 10.630334 12.013497 12.839022 12.368978 39 H 8.149172 8.191926 9.477352 10.607098 10.581912 40 H 5.904968 6.139337 7.478298 8.484635 8.322828 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144074 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987988 4.920365 4.975485 4.040184 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319640 3.649067 4.727847 5.433579 5.217388 47 H 4.007878 4.724287 5.633892 5.957080 5.405072 48 H 2.671973 3.194767 3.927386 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466800 0.000000 33 H 3.108930 4.161388 0.000000 34 H 4.434595 5.023629 4.981201 0.000000 35 H 2.827908 7.126648 4.780181 3.483851 0.000000 36 H 7.860920 8.795600 8.574459 5.230545 5.211479 37 H 9.129075 8.393247 9.261706 5.632906 6.806449 38 H 11.022810 9.123336 10.880945 7.018015 8.931543 39 H 9.437714 7.382119 9.493395 5.012807 8.081811 40 H 7.130745 6.479270 7.590620 2.756776 5.632942 41 H 3.363415 5.279254 4.251973 3.182751 4.521280 42 H 3.383811 7.968563 4.847302 6.933355 6.052420 43 H 2.132497 7.986975 4.103281 6.554116 4.562709 44 H 2.800020 5.158785 2.677932 3.644737 2.561283 45 H 4.098951 4.602370 3.784031 2.559292 3.028778 46 H 4.242226 7.415056 6.259029 2.653803 3.060115 47 H 4.428846 8.596130 6.840327 3.881976 2.514163 48 H 3.069510 7.887968 5.750359 3.754791 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708589 2.455974 0.000000 39 H 6.282693 4.951701 4.298197 0.000000 40 H 4.744374 4.292301 4.950951 2.470216 0.000000 41 H 8.221491 8.815242 10.099857 7.351937 5.456911 42 H 11.091023 12.233376 13.910185 11.583253 9.502994 43 H 9.723189 11.144968 13.113471 11.541356 9.239330 44 H 6.056313 7.087380 9.032853 8.286786 6.107751 45 H 4.864626 5.513171 7.318935 6.656058 4.598676 46 H 5.799009 6.885491 8.468990 6.399616 4.061925 47 H 5.351695 6.963001 8.869601 7.555443 5.164464 48 H 6.691907 8.110870 9.929657 8.105710 5.719926 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974593 4.513881 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490851 6.387298 6.050751 4.763293 4.411551 47 H 4.893555 6.870192 5.983268 4.909125 4.829106 48 H 3.557955 5.131633 4.544970 4.417820 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512076702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000009 -0.000018 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3317 1967. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000172 0.000000733 0.000000170 2 9 0.000000236 0.000001114 0.000000689 3 9 -0.000000600 0.000000485 0.000000083 4 8 -0.000000329 0.000000135 -0.000000065 5 7 0.000000640 -0.000000457 0.000000446 6 7 0.000000595 -0.000000501 0.000000106 7 7 0.000001234 -0.000000733 0.000000297 8 7 0.000000063 -0.000000253 0.000000207 9 7 -0.000000452 -0.000002168 -0.000001069 10 6 0.000000816 -0.000000617 0.000000469 11 6 0.000001156 0.000000214 0.000000575 12 6 0.000000390 0.000000207 0.000000497 13 6 0.000000389 0.000000461 0.000000127 14 6 -0.000000281 0.000000359 0.000000148 15 6 -0.000000392 0.000000845 -0.000000092 16 6 -0.000000756 0.000000716 0.000000055 17 6 -0.000000033 0.000000224 0.000000133 18 6 -0.000000118 0.000000038 -0.000000487 19 6 -0.000000404 -0.000001685 -0.000001027 20 6 -0.000000213 -0.000000552 -0.000000254 21 6 -0.000000069 -0.000000654 -0.000000414 22 6 -0.000000022 -0.000001159 -0.000000514 23 6 -0.000000476 -0.000001316 -0.000000730 24 6 -0.000000482 -0.000001194 -0.000000731 25 6 -0.000000522 -0.000000766 -0.000000550 26 6 0.000000012 0.000000444 0.000000288 27 6 -0.000000288 0.000000427 0.000000049 28 6 0.000000142 0.000000484 -0.000000129 29 6 -0.000000120 0.000000952 0.000000491 30 6 0.000000142 0.000001151 0.000000458 31 6 0.000000244 0.000000899 0.000000495 32 1 0.000000926 -0.000001130 0.000000139 33 1 0.000000860 0.000000170 0.000000583 34 1 -0.000000174 -0.000000122 -0.000000207 35 1 -0.000000052 0.000000909 0.000000302 36 1 -0.000000021 0.000000223 0.000000064 37 1 0.000000039 -0.000000451 -0.000000194 38 1 -0.000000017 -0.000001226 -0.000000552 39 1 -0.000000672 -0.000001366 -0.000000911 40 1 -0.000000594 -0.000000595 -0.000000593 41 1 -0.000000253 0.000000067 -0.000000121 42 1 -0.000000042 0.000001103 0.000000390 43 1 0.000000296 0.000001422 0.000000717 44 1 0.000000680 0.000000483 0.000000673 45 1 0.000000637 -0.000000003 0.000000306 46 1 -0.000000845 0.000000571 -0.000000294 47 1 -0.000000806 0.000001046 -0.000000057 48 1 -0.000000637 0.000001068 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002168 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000080 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= 1.27D-11 DEPred=-4.04D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.08054009D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47273 0.52727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 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2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.552650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926418 6.673671 2 9 0 -1.989184 10.819261 2.821694 3 9 0 2.367809 9.375958 -0.054688 4 8 0 1.084457 8.418371 4.470078 5 7 0 1.125835 11.197550 5.089224 6 7 0 2.143366 10.918522 5.935409 7 7 0 2.702020 12.623214 4.566714 8 7 0 -0.492368 7.381518 6.489990 9 7 0 3.769349 4.254704 11.990059 10 6 0 3.060319 11.796701 5.583425 11 6 0 1.480097 12.213173 4.284133 12 6 0 -0.101808 10.427951 5.115952 13 6 0 -0.055074 9.191352 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369023 7.117979 3.443993 16 6 0 -1.478381 7.879588 5.803377 17 6 0 -2.193869 7.228639 8.034171 18 6 0 -0.874554 7.012708 7.765494 19 6 0 2.985410 4.722494 11.278584 20 6 0 0.121003 6.429783 8.682259 21 6 0 -0.114485 6.371303 10.060173 22 6 0 0.818207 5.809995 10.914141 23 6 0 2.013890 5.301826 10.397226 24 6 0 2.264418 5.361859 9.023747 25 6 0 1.322474 5.922343 8.177964 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179052 9.294857 1.966308 28 6 0 1.283540 9.734261 0.658466 29 6 0 0.320778 10.524761 0.057938 30 6 0 -0.791020 10.885648 0.808397 31 6 0 -0.892832 10.445732 2.114723 32 1 0 4.018912 11.848088 6.080568 33 1 0 0.824953 12.618498 3.526699 34 1 0 0.912619 7.973316 5.323013 35 1 0 -2.207693 8.974842 4.140724 36 1 0 -2.744138 7.002837 8.934778 37 1 0 -1.027581 6.782053 10.475291 38 1 0 0.628861 5.770769 11.980388 39 1 0 3.191693 4.967680 8.624582 40 1 0 1.511237 5.963520 7.112516 41 1 0 1.954039 8.677386 2.399039 42 1 0 0.441161 10.847259 -0.969011 43 1 0 -1.579464 11.502620 0.394529 44 1 0 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6.332802 9.531502 4.986545 5.953605 18 C 2.540037 6.338249 8.789375 4.083304 5.355080 19 C 8.187407 11.551456 12.266997 7.976771 9.148363 20 C 3.984808 7.620146 9.490117 4.756594 6.054023 21 C 4.699680 8.700253 10.839749 6.072652 7.038565 22 C 6.072287 9.922796 11.637550 6.957043 7.940406 23 C 6.758193 10.190946 11.223472 6.760752 7.982675 24 C 6.291555 9.292030 9.926815 5.609855 7.129666 25 C 4.977351 7.977249 8.988701 4.476072 6.116109 26 C 5.273591 2.369995 3.620765 2.360584 3.012922 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668800 29 C 7.835931 3.614001 2.350057 4.948441 5.139514 30 C 6.923996 2.343793 3.605867 4.797163 4.700754 31 C 5.610635 1.356952 4.059869 3.683418 3.672588 32 H 8.042962 6.912016 6.817546 4.792460 3.126637 33 H 6.810444 3.413745 5.071568 4.312584 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239723 35 H 2.847545 2.278040 6.220739 3.355054 4.117341 36 H 2.453638 7.246022 10.610099 6.049414 6.881903 37 H 4.423387 8.706393 11.363867 6.572732 7.289961 38 H 6.768910 10.780682 12.683233 7.976347 8.785504 39 H 7.115220 9.734269 9.769413 5.797207 7.455052 40 H 4.919306 7.364939 7.984189 3.631929 5.624706 41 H 6.569800 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106856 43 H 7.360230 2.554600 4.506157 5.763608 5.426958 44 H 4.183806 2.295735 6.144391 3.359279 2.073743 45 H 3.538318 3.824624 6.766955 2.722055 2.044135 46 H 4.193656 4.642430 5.468623 2.623059 5.181060 47 H 3.433571 4.388199 6.569998 3.939740 5.961105 48 H 4.592873 3.472056 4.882124 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432610 0.000000 9 N 9.149267 11.237313 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921160 0.000000 11 C 2.200627 1.319500 5.665802 11.311905 2.087752 12 C 2.439872 3.603095 3.364709 10.017394 3.477220 13 C 3.301296 4.419160 2.967135 9.999875 4.296952 14 C 4.615488 5.900660 2.476433 10.045381 5.733947 15 C 5.743532 6.938408 3.180578 10.374799 6.788717 16 C 4.729651 6.442598 1.300666 8.885578 5.999329 17 C 6.068908 8.068111 2.302819 7.749407 7.381046 18 C 5.264260 7.382536 1.381664 6.857068 6.567437 19 C 8.224921 10.370674 6.488141 1.157405 9.082117 20 C 5.637723 7.871337 2.467401 5.383580 6.859020 21 C 6.541313 8.786192 3.729550 4.825828 7.717227 22 C 7.255403 9.500448 4.874464 3.505107 8.323716 23 C 7.174389 9.384621 5.086545 2.591374 8.151754 24 C 6.358380 8.531349 4.254271 3.505655 7.340059 25 C 5.537574 7.736015 2.876125 4.827037 6.652805 26 C 4.022995 4.375546 4.426774 11.337372 4.657856 27 C 4.395447 4.489933 5.188276 11.514703 4.783505 28 C 5.476121 5.062859 6.534211 12.830035 5.627239 29 C 6.166161 5.513881 7.205031 13.913367 6.297136 30 C 5.907448 5.417140 6.681961 13.776645 6.201912 31 C 4.903027 4.865866 5.356561 12.553368 5.429956 32 H 2.098294 2.150995 6.361566 9.625168 1.081061 33 H 3.229553 2.145934 6.159739 12.257691 3.146797 34 H 3.250232 5.039394 1.919908 8.150980 4.393029 35 H 5.092200 6.131669 3.316636 10.936947 6.147864 36 H 6.943810 8.962658 3.345274 7.701460 8.240413 37 H 6.912004 9.107159 4.065518 5.629614 8.110978 38 H 8.082998 10.306141 5.830621 3.487293 9.118387 39 H 6.613861 8.678321 4.894425 3.488332 7.476725 40 H 5.131980 7.228457 2.532329 5.639995 6.226056 41 H 4.190996 4.563754 4.939642 10.716489 4.592853 42 H 7.111511 6.237768 8.277653 14.915634 7.120102 43 H 6.700894 6.082267 7.437735 14.683270 6.966973 44 H 3.266066 3.955198 4.073740 10.944530 4.121088 45 H 2.527302 4.182735 2.756272 9.189054 3.751296 46 H 5.641319 6.969595 3.005532 9.657303 6.671871 47 H 6.641893 7.926185 3.474334 10.554232 7.748350 48 H 6.090516 6.952426 4.187092 11.338872 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391024 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506938 2.481673 17 C 7.239226 4.809191 4.825265 3.916772 4.665013 18 C 6.686485 4.391024 4.274989 3.672852 4.350971 19 C 10.358503 8.947692 8.922362 8.919753 9.277944 20 C 7.391769 5.362233 5.284863 4.937153 5.489374 21 C 8.368559 6.395457 6.521923 6.142965 6.775340 22 C 9.240984 7.469333 7.586046 7.340183 7.892902 23 C 9.242378 7.658015 7.620100 7.538594 7.942919 24 C 8.367772 6.821670 6.596156 6.599912 6.886183 25 C 7.400088 5.630719 5.345063 5.240328 5.575319 26 C 3.313173 2.515603 1.525463 2.537329 2.997995 27 C 3.738918 3.583959 2.536365 3.621036 3.662655 28 C 4.396487 4.719065 3.806066 4.763654 4.651901 29 C 4.696326 5.076560 4.348409 5.118541 5.091853 30 C 4.359017 4.386288 3.844260 4.417084 4.634197 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221942 6.637959 7.639065 33 H 1.080374 2.860613 3.598092 4.874939 5.922507 34 H 4.402010 2.664052 1.930563 2.481865 3.077046 35 H 4.909903 2.738128 2.163833 1.091722 2.153310 36 H 8.162123 5.770333 5.884799 4.952558 5.661530 37 H 8.609062 6.547682 6.810595 6.305278 7.047594 38 H 10.072811 8.327287 8.545055 8.269005 8.869981 39 H 8.617785 7.278200 6.938108 7.076294 7.229275 40 H 6.859948 5.149692 4.633929 4.619292 4.804866 41 H 4.034847 3.830483 2.733434 3.865115 3.816598 42 H 5.526358 6.123513 5.431217 6.168415 6.054660 43 H 4.999482 5.062630 4.689744 5.088637 5.344960 44 H 2.720247 1.089659 2.184908 2.813068 4.225127 45 H 3.297626 1.089279 2.176735 2.737725 4.183441 46 H 6.079805 4.222639 2.784074 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288421 6.767349 27 C 4.877298 7.243260 6.561711 10.530333 7.377813 28 C 6.126836 8.530623 7.910376 11.865962 8.755131 29 C 6.576016 8.989337 8.553932 12.910053 9.549224 30 C 5.870151 8.219094 7.962903 12.722841 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764551 32 H 6.785725 7.984643 7.082788 8.880404 7.163834 33 H 5.739850 7.647298 7.230531 11.274137 8.085514 34 H 2.440576 4.189891 3.175289 7.094584 3.780698 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184497 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290542 9.775030 6.920303 42 H 7.639172 10.054605 9.629458 13.928013 10.619022 43 H 6.510930 8.775451 8.659522 13.611423 9.864671 44 H 3.387554 5.160649 5.010415 9.858805 6.122902 45 H 2.569595 3.956145 3.547217 8.105839 4.479175 46 H 2.769332 4.791461 4.198196 8.597399 5.102189 47 H 2.685131 4.464744 4.392200 9.447993 5.588155 48 H 3.436934 5.698751 5.407208 10.257780 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070831 9.025835 7.925223 6.718579 27 C 8.702360 9.609276 9.365983 8.151929 7.069589 28 C 10.082462 10.990690 10.724893 9.489886 8.430604 29 C 10.839067 11.846248 11.706689 10.527062 9.387250 30 C 10.316606 11.422693 11.445183 10.360498 9.133004 31 C 8.963090 10.091951 10.173921 9.140493 7.882355 32 H 7.932049 8.370574 8.093652 7.335647 6.839905 33 H 9.088249 10.046395 10.106998 9.216746 8.168248 34 H 5.105102 5.995797 5.839288 4.726785 3.539098 35 H 6.797045 8.065451 8.393845 7.543033 6.170829 36 H 2.929236 4.246298 5.260325 5.271277 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056435 8.681531 7.414568 6.433126 42 H 11.915781 12.912223 12.744279 11.544224 10.425865 43 H 11.040890 12.199059 12.305121 11.267111 10.007127 44 H 7.076802 8.229009 8.539951 7.771948 6.543458 45 H 5.409920 6.503092 6.797950 6.086233 4.904914 46 H 6.455303 7.445011 7.325345 6.172316 4.940653 47 H 6.782597 7.941486 8.097283 7.135717 5.821662 48 H 7.837347 8.942428 8.944959 7.838034 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626304 5.613460 6.430375 7.190234 7.201217 33 H 3.165545 3.688739 4.093395 4.082920 3.606009 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037393 4.989143 5.046243 4.094208 36 H 7.308995 8.318915 9.601052 10.029753 9.215690 37 H 8.331542 9.142549 10.508418 11.151107 10.504488 38 H 10.046124 10.630321 12.013484 12.839010 12.368970 39 H 8.149184 8.191935 9.477359 10.607106 10.581922 40 H 5.904983 6.139350 7.478308 8.484644 8.322839 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708031 6.129183 5.423437 46 H 3.319640 3.649067 4.727847 5.433580 5.217390 47 H 4.007877 4.724285 5.633890 5.957079 5.405071 48 H 2.671970 3.194764 3.927383 4.236569 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466821 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023625 4.981180 0.000000 35 H 2.827907 7.126651 4.780188 3.483850 0.000000 36 H 7.860917 8.795556 8.574460 5.230539 5.211480 37 H 9.129064 8.393175 9.261690 5.632889 6.806447 38 H 11.022803 9.123274 10.880933 7.018003 8.931543 39 H 9.437726 7.382162 9.493412 5.012821 8.081813 40 H 7.130758 6.479313 7.590639 2.756799 5.632943 41 H 3.363415 5.279272 4.251919 3.182750 4.521279 42 H 3.383811 7.968596 4.847267 6.933354 6.052419 43 H 2.132497 7.987003 4.103279 6.554115 4.562709 44 H 2.800019 5.158784 2.677949 3.644742 2.561292 45 H 4.098950 4.602362 3.784039 2.559298 3.028778 46 H 4.242227 7.415054 6.259004 2.653796 3.060115 47 H 4.428845 8.596129 6.840317 3.881970 2.514162 48 H 3.069509 7.887973 5.750338 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815225 10.099840 7.351945 5.456923 42 H 11.091021 12.233362 13.910174 11.583260 9.503003 43 H 9.723187 11.144958 13.113465 11.541367 9.239341 44 H 6.056309 7.087368 9.032851 8.286821 6.107787 45 H 4.864612 5.513151 7.318929 6.656099 4.598720 46 H 5.799014 6.885488 8.468981 6.399587 4.061894 47 H 5.351708 6.963010 8.869601 7.555412 5.164431 48 H 6.691914 8.110870 9.929651 8.105687 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513880 0.000000 45 H 4.571384 7.186944 6.069499 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763298 4.411551 47 H 4.893553 6.870190 5.983267 4.909131 4.829105 48 H 3.557951 5.131632 4.544971 4.417824 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516257056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2153 1103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000061 0.000000681 0.000000244 2 9 0.000000352 0.000001106 0.000000674 3 9 -0.000000457 0.000000422 -0.000000014 4 8 -0.000000119 -0.000000002 -0.000000116 5 7 0.000000461 -0.000000080 0.000000244 6 7 0.000001117 -0.000000909 0.000000466 7 7 0.000000610 -0.000000753 0.000000675 8 7 -0.000000109 -0.000000019 0.000000085 9 7 -0.000000515 -0.000002076 -0.000001156 10 6 0.000000881 -0.000000535 -0.000000005 11 6 0.000001515 0.000000379 0.000000379 12 6 0.000000276 0.000000004 0.000000405 13 6 0.000000118 0.000000270 0.000000202 14 6 -0.000000190 0.000000629 0.000000129 15 6 -0.000000553 0.000000853 -0.000000051 16 6 -0.000000249 0.000000509 0.000000123 17 6 -0.000000077 0.000000226 0.000000070 18 6 -0.000000092 -0.000000025 -0.000000350 19 6 -0.000000294 -0.000001839 -0.000000855 20 6 -0.000000244 -0.000000522 -0.000000277 21 6 -0.000000124 -0.000000690 -0.000000420 22 6 -0.000000235 -0.000001100 -0.000000517 23 6 -0.000000364 -0.000001331 -0.000000785 24 6 -0.000000458 -0.000001129 -0.000000822 25 6 -0.000000488 -0.000000707 -0.000000569 26 6 -0.000000014 0.000000549 0.000000276 27 6 -0.000000067 0.000000340 -0.000000066 28 6 -0.000000125 0.000000579 0.000000021 29 6 -0.000000056 0.000000941 0.000000423 30 6 0.000000211 0.000001128 0.000000492 31 6 0.000000035 0.000001045 0.000000430 32 1 0.000000940 -0.000001194 0.000000165 33 1 0.000000873 0.000000173 0.000000735 34 1 -0.000000205 -0.000000145 -0.000000141 35 1 -0.000000038 0.000000958 0.000000329 36 1 -0.000000040 0.000000230 0.000000054 37 1 0.000000057 -0.000000548 -0.000000171 38 1 -0.000000057 -0.000001279 -0.000000499 39 1 -0.000000616 -0.000001317 -0.000000920 40 1 -0.000000529 -0.000000577 -0.000000567 41 1 -0.000000290 0.000000064 -0.000000129 42 1 -0.000000054 0.000001099 0.000000413 43 1 0.000000296 0.000001430 0.000000748 44 1 0.000000621 0.000000516 0.000000576 45 1 0.000000549 0.000000012 0.000000418 46 1 -0.000000773 0.000000550 -0.000000270 47 1 -0.000000778 0.000001047 -0.000000062 48 1 -0.000000641 0.000001038 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000094 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.68D-11 DEPred=-3.55D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.59862267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46152 0.53848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 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-3.13390 -0.00000 0.00000 -0.00000 0.00000 -3.13390 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 -0.00000 -0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.759860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926408 6.673667 2 9 0 -1.989178 10.819268 2.821701 3 9 0 2.367803 9.375953 -0.054692 4 8 0 1.084457 8.418362 4.470075 5 7 0 1.125842 11.197547 5.089220 6 7 0 2.143384 10.918512 5.935389 7 7 0 2.702016 12.623221 4.566707 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769347 4.254715 11.990069 10 6 0 3.060331 11.796697 5.583403 11 6 0 1.480091 12.213180 4.284137 12 6 0 -0.101800 10.427945 5.115955 13 6 0 -0.055071 9.191349 4.179759 14 6 0 -1.351211 8.339298 4.373916 15 6 0 -1.369029 7.117982 3.443991 16 6 0 -1.478381 7.879586 5.803377 17 6 0 -2.193873 7.228629 8.034167 18 6 0 -0.874556 7.012704 7.765493 19 6 0 2.985408 4.722503 11.278592 20 6 0 0.121001 6.429781 8.682260 21 6 0 -0.114495 6.371290 10.060173 22 6 0 0.818196 5.809985 10.914143 23 6 0 2.013889 5.301831 10.397231 24 6 0 2.264425 5.361876 9.023755 25 6 0 1.322480 5.922357 8.177970 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179051 9.294854 1.966306 28 6 0 1.283537 9.734259 0.658465 29 6 0 0.320778 10.524764 0.057939 30 6 0 -0.791018 10.885654 0.808402 31 6 0 -0.892829 10.445736 2.114727 32 1 0 4.018930 11.848081 6.080534 33 1 0 0.824936 12.618513 3.526717 34 1 0 0.912620 7.973309 5.323011 35 1 0 -2.207691 8.974846 4.140727 36 1 0 -2.744143 7.002823 8.934772 37 1 0 -1.027597 6.782028 10.475288 38 1 0 0.628844 5.770750 11.980388 39 1 0 3.191706 4.967709 8.624592 40 1 0 1.511249 5.963543 7.112523 41 1 0 1.954036 8.677378 2.399034 42 1 0 0.441160 10.847263 -0.969009 43 1 0 -1.579460 11.502630 0.394536 44 1 0 -0.929749 11.081029 4.841476 45 1 0 -0.239932 10.104678 6.146948 46 1 0 -0.486935 6.499186 3.616888 47 1 0 -2.260042 6.514191 3.627457 48 1 0 -1.377318 7.427945 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482068 3.871445 5.596473 2.847617 0.000000 6 N 5.977225 5.175226 6.189582 3.085324 1.352499 7 N 7.665697 5.320394 5.658072 4.506293 2.188582 8 N 2.551362 5.245466 7.415607 2.764323 4.375252 9 N 9.342021 12.661474 13.163118 9.005271 10.139662 10 C 7.254676 5.837799 6.174764 4.068996 2.084573 11 C 6.630357 4.014665 5.259594 3.819914 1.343563 12 C 4.117911 2.996486 5.825910 2.421320 1.449174 13 C 4.045204 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994433 5.875227 2.438847 3.849291 15 C 3.697760 3.804123 5.594921 2.960309 5.057076 16 C 1.734566 4.218179 7.165837 2.938726 4.277950 17 C 1.718386 6.332803 9.531503 4.986548 5.953615 18 C 2.540037 6.338248 8.789376 4.083306 5.355085 19 C 8.187407 11.551452 12.267003 7.976772 9.148361 20 C 3.984808 7.620145 9.490121 4.756596 6.054026 21 C 4.699679 8.700254 10.839756 6.072659 7.038577 22 C 6.072286 9.922796 11.637558 6.957049 7.940415 23 C 6.758193 10.190943 11.223477 6.760754 7.982674 24 C 6.291556 9.292025 9.926817 5.609851 7.129655 25 C 4.977352 7.977244 8.988701 4.476068 6.116099 26 C 5.273593 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668798 29 C 7.835931 3.614001 2.350057 4.948441 5.139509 30 C 6.923997 2.343793 3.605867 4.797163 4.700748 31 C 5.610638 1.356952 4.059869 3.683418 3.672582 32 H 8.042984 6.912005 6.817524 4.792461 3.126637 33 H 6.810443 3.413731 5.071600 4.312603 2.133332 34 H 4.118748 4.772469 5.744968 0.977292 3.239727 35 H 2.847546 2.278041 6.220738 3.355053 4.117339 36 H 2.453638 7.246024 10.610100 6.049417 6.881916 37 H 4.423386 8.706396 11.363876 6.572743 7.289982 38 H 6.768908 10.780683 12.683242 7.976355 8.785518 39 H 7.115221 9.734261 9.769412 5.797199 7.455033 40 H 4.919308 7.364932 7.984185 3.631918 5.624686 41 H 6.569801 4.507247 2.584566 2.261076 3.778129 42 H 8.867533 4.502978 2.590885 5.991413 6.106851 43 H 7.360231 2.554600 4.506157 5.763608 5.426951 44 H 4.183808 2.295735 6.144396 3.359280 2.073742 45 H 3.538332 3.824627 6.766954 2.722053 2.044136 46 H 4.193650 4.642431 5.468622 2.623058 5.181062 47 H 3.433561 4.388200 6.569996 3.939739 5.961106 48 H 4.592868 3.472057 4.882123 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445795 6.432616 0.000000 9 N 9.149267 11.237321 7.628235 0.000000 10 C 1.317533 1.358382 5.739109 9.921168 0.000000 11 C 2.200627 1.319500 5.665804 11.311908 2.087752 12 C 2.439873 3.603095 3.364704 10.017385 3.477220 13 C 3.301293 4.419163 2.967134 9.999873 4.296951 14 C 4.615489 5.900662 2.476434 10.045383 5.733948 15 C 5.743530 6.938412 3.180582 10.374808 6.788718 16 C 4.729660 6.442603 1.300666 8.885578 5.999337 17 C 6.068930 8.068124 2.302819 7.749407 7.381067 18 C 5.264274 7.382547 1.381664 6.857068 6.567453 19 C 8.224923 10.370683 6.488142 1.157405 9.082126 20 C 5.637733 7.871347 2.467401 5.383580 6.859035 21 C 6.541337 8.786213 3.729550 4.825828 7.717255 22 C 7.255423 9.500468 4.874465 3.505107 8.323741 23 C 7.174393 9.384630 5.086546 2.591374 8.151765 24 C 6.358369 8.531347 4.254270 3.505655 7.340055 25 C 5.537564 7.736014 2.876125 4.827037 6.652802 26 C 4.022984 4.375544 4.426774 11.337372 4.657847 27 C 4.395432 4.489938 5.188277 11.514706 4.783495 28 C 5.476104 5.062859 6.534212 12.830039 5.627225 29 C 6.166145 5.513874 7.205032 13.913370 6.297119 30 C 5.907435 5.417128 6.681961 13.776645 6.201896 31 C 4.903016 4.865856 5.356560 12.553366 5.429943 32 H 2.098294 2.150995 6.361575 9.625180 1.081061 33 H 3.229553 2.145934 6.159740 12.257692 3.146797 34 H 3.250232 5.039406 1.919909 8.150981 4.393035 35 H 5.092201 6.131666 3.316635 10.936946 6.147862 36 H 6.943835 8.962673 3.345274 7.701460 8.240438 37 H 6.912041 9.107188 4.065519 5.629614 8.111017 38 H 8.083026 10.306167 5.830622 3.487293 9.118420 39 H 6.613837 8.678311 4.894425 3.488332 7.476708 40 H 5.131955 7.228445 2.532328 5.639995 6.226038 41 H 4.190983 4.563766 4.939643 10.716494 4.592847 42 H 7.111495 6.237760 8.277653 14.915637 7.120083 43 H 6.700881 6.082251 7.437735 14.683269 6.966956 44 H 3.266068 3.955195 4.073730 10.944517 4.121088 45 H 2.527307 4.182736 2.756265 9.189039 3.751299 46 H 5.641317 6.969603 3.005538 9.657315 6.671873 47 H 6.641894 7.926188 3.474339 10.554243 7.748352 48 H 6.090511 6.952428 4.187096 11.338881 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391030 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897828 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526393 1.506939 2.481673 17 C 7.239233 4.809195 4.825267 3.916772 4.665011 18 C 6.686490 4.391022 4.274989 3.672852 4.350973 19 C 10.358505 8.947682 8.922361 8.919754 9.277953 20 C 7.391774 5.362228 5.284862 4.937154 5.489378 21 C 8.368571 6.395459 6.521926 6.142966 6.775342 22 C 9.240995 7.469332 7.586049 7.340185 7.892907 23 C 9.242382 7.658007 7.620098 7.538596 7.942927 24 C 8.367767 6.821655 6.596151 6.599913 6.886193 25 C 7.400083 5.630704 5.345057 5.240329 5.575329 26 C 3.313177 2.515603 1.525463 2.537329 2.997995 27 C 3.738930 3.583960 2.536365 3.621035 3.662654 28 C 4.396497 4.719066 3.806066 4.763653 4.651900 29 C 4.696328 5.076561 4.348409 5.118541 5.091852 30 C 4.359012 4.386289 3.844260 4.417084 4.634197 31 C 3.668916 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221940 6.637960 7.639064 33 H 1.080374 2.860613 3.598101 4.874940 5.922514 34 H 4.402021 2.664049 1.930562 2.481866 3.077048 35 H 4.909899 2.738128 2.163832 1.091723 2.153310 36 H 8.162131 5.770338 5.884802 4.952558 5.661526 37 H 8.609080 6.547691 6.810603 6.305279 7.047593 38 H 10.072826 8.327290 8.545060 8.269007 8.869984 39 H 8.617774 7.278179 6.938100 7.076295 7.229288 40 H 6.859935 5.149670 4.633918 4.619292 4.804879 41 H 4.034865 3.830484 2.733434 3.865115 3.816597 42 H 5.526359 6.123514 5.431217 6.168414 6.054659 43 H 4.999473 5.062630 4.689744 5.088637 5.344960 44 H 2.720243 1.089659 2.184908 2.813065 4.225125 45 H 3.297625 1.089279 2.176735 2.737727 4.183443 46 H 6.079814 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771728 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761905 10.288422 6.767350 27 C 4.877298 7.243262 6.561713 10.530337 7.377815 28 C 6.126836 8.530624 7.910378 11.865966 8.755133 29 C 6.576016 8.989337 8.553933 12.910055 9.549225 30 C 5.870151 8.219094 7.962903 12.722841 9.093086 31 C 4.531461 6.861652 6.611899 11.479222 7.764550 32 H 6.785735 7.984669 7.082807 8.880419 7.163854 33 H 5.739850 7.647298 7.230532 11.274138 8.085515 34 H 2.440578 4.189894 3.175292 7.094585 3.780700 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820228 2.742029 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290545 9.775035 6.920306 42 H 7.639172 10.054606 9.629459 13.928016 10.619023 43 H 6.510930 8.775452 8.659522 13.611422 9.864671 44 H 3.387549 5.160647 5.010408 9.858791 6.122892 45 H 2.569597 3.956152 3.547215 8.105824 4.479168 46 H 2.769332 4.791459 4.198199 8.597411 5.102195 47 H 2.685130 4.464739 4.392201 9.448003 5.588160 48 H 3.436934 5.698749 5.407209 10.257789 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070835 9.025835 7.925220 6.718576 27 C 8.702366 9.609282 9.365986 8.151928 7.069588 28 C 10.082468 10.990696 10.724896 9.489886 8.430603 29 C 10.839072 11.846253 11.706691 10.527061 9.387249 30 C 10.316609 11.422695 11.445183 10.360495 9.133001 31 C 8.963093 10.091953 10.173920 9.140489 7.882351 32 H 7.932084 8.370607 8.093668 7.335645 6.839904 33 H 9.088255 10.046400 10.106999 9.216742 8.168244 34 H 5.105109 5.995802 5.839290 4.726781 3.539093 35 H 6.797045 8.065451 8.393844 7.543032 6.170829 36 H 2.929234 4.246296 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263771 9.056442 8.681536 7.414568 6.433125 42 H 11.915786 12.912228 12.744282 11.544223 10.425864 43 H 11.040892 12.199061 12.305120 11.267108 10.007124 44 H 7.076798 8.229003 8.539938 7.771931 6.543441 45 H 5.409921 6.503088 6.797937 6.086212 4.904894 46 H 6.455307 7.445017 7.325355 6.172330 4.940665 47 H 6.782598 7.941489 8.097293 7.135731 5.821675 48 H 7.837349 8.942433 8.944966 7.838044 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626292 5.613445 6.430354 7.190212 7.201197 33 H 3.165559 3.688765 4.093422 4.082937 3.606014 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308997 8.318917 9.601053 10.029754 9.215691 37 H 8.331549 9.142558 10.508426 11.151113 10.504494 38 H 10.046130 10.630329 12.013492 12.839016 12.368974 39 H 8.149178 8.191931 9.477357 10.607103 10.581918 40 H 5.904976 6.139344 7.478303 8.484640 8.322833 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319641 3.649067 4.727847 5.433580 5.217390 47 H 4.007877 4.724284 5.633888 5.957078 5.405070 48 H 2.671970 3.194763 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466806 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023630 4.981193 0.000000 35 H 2.827907 7.126650 4.780182 3.483851 0.000000 36 H 7.860918 8.795587 8.574460 5.230543 5.211480 37 H 9.129069 8.393223 9.261700 5.632899 6.806448 38 H 11.022807 9.123317 10.880941 7.018011 8.931543 39 H 9.437720 7.382144 9.493405 5.012814 8.081812 40 H 7.130752 6.479294 7.590630 2.756787 5.632943 41 H 3.363415 5.279260 4.251950 3.182750 4.521278 42 H 3.383811 7.968572 4.847284 6.933354 6.052418 43 H 2.132497 7.986982 4.103275 6.554115 4.562709 44 H 2.800022 5.158784 2.677941 3.644739 2.561287 45 H 4.098952 4.602366 3.784036 2.559293 3.028782 46 H 4.242228 7.415055 6.259017 2.653799 3.060115 47 H 4.428845 8.596130 6.840320 3.881973 2.514162 48 H 3.069510 7.887967 5.750347 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708591 2.455974 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221489 8.815235 10.099850 7.351942 5.456917 42 H 11.091022 12.233369 13.910180 11.583257 9.502999 43 H 9.723188 11.144962 13.113467 11.541362 9.239336 44 H 6.056308 7.087370 9.032848 8.286799 6.107765 45 H 4.864621 5.513161 7.318929 6.656072 4.598692 46 H 5.799011 6.885489 8.468985 6.399603 4.061910 47 H 5.351702 6.963006 8.869602 7.555430 5.164450 48 H 6.691910 8.110870 9.929654 8.105700 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974594 4.513884 0.000000 45 H 4.571383 7.186945 6.069502 1.770132 0.000000 46 H 3.490849 6.387299 6.050753 4.763296 4.411551 47 H 4.893552 6.870189 5.983267 4.909128 4.829107 48 H 3.557949 5.131631 4.544971 4.417823 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513860371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2852 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3347 934. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000127 0.000000715 0.000000221 2 9 0.000000337 0.000001081 0.000000657 3 9 -0.000000432 0.000000446 -0.000000023 4 8 -0.000000195 0.000000051 -0.000000026 5 7 0.000000771 -0.000000128 0.000000383 6 7 0.000000549 -0.000000397 0.000000213 7 7 0.000000993 -0.000000495 0.000000363 8 7 -0.000000130 -0.000000095 -0.000000091 9 7 -0.000000464 -0.000002135 -0.000001125 10 6 0.000000943 -0.000000881 0.000000473 11 6 0.000000961 -0.000000252 0.000000431 12 6 0.000000536 0.000000201 0.000000398 13 6 0.000000127 0.000000387 0.000000093 14 6 -0.000000212 0.000000566 0.000000175 15 6 -0.000000546 0.000000850 -0.000000056 16 6 -0.000000435 0.000000582 0.000000020 17 6 -0.000000148 0.000000286 0.000000117 18 6 -0.000000124 -0.000000034 -0.000000248 19 6 -0.000000483 -0.000001703 -0.000001015 20 6 -0.000000217 -0.000000530 -0.000000262 21 6 -0.000000076 -0.000000638 -0.000000337 22 6 -0.000000053 -0.000001101 -0.000000561 23 6 -0.000000355 -0.000001355 -0.000000740 24 6 -0.000000510 -0.000001222 -0.000000689 25 6 -0.000000437 -0.000000807 -0.000000570 26 6 -0.000000026 0.000000537 0.000000221 27 6 -0.000000223 0.000000411 0.000000082 28 6 -0.000000046 0.000000526 0.000000053 29 6 -0.000000074 0.000000973 0.000000365 30 6 0.000000113 0.000001124 0.000000546 31 6 0.000000215 0.000000904 0.000000523 32 1 0.000001023 -0.000001098 0.000000215 33 1 0.000000951 0.000000161 0.000000632 34 1 -0.000000139 -0.000000155 -0.000000162 35 1 -0.000000026 0.000000918 0.000000340 36 1 -0.000000029 0.000000245 0.000000073 37 1 0.000000073 -0.000000459 -0.000000167 38 1 -0.000000032 -0.000001202 -0.000000522 39 1 -0.000000678 -0.000001385 -0.000000935 40 1 -0.000000566 -0.000000633 -0.000000606 41 1 -0.000000283 0.000000104 -0.000000145 42 1 -0.000000051 0.000001105 0.000000384 43 1 0.000000274 0.000001417 0.000000720 44 1 0.000000631 0.000000475 0.000000599 45 1 0.000000562 0.000000020 0.000000323 46 1 -0.000000786 0.000000553 -0.000000279 47 1 -0.000000774 0.000001038 -0.000000068 48 1 -0.000000637 0.000001028 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000097 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 4.32D-11 DEPred=-2.76D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.53217335D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42242 0.57758 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 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15216 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.205375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926415 6.673670 2 9 0 -1.989181 10.819264 2.821697 3 9 0 2.367806 9.375954 -0.054690 4 8 0 1.084457 8.418368 4.470078 5 7 0 1.125838 11.197550 5.089221 6 7 0 2.143374 10.918520 5.935399 7 7 0 2.702016 12.623220 4.566710 8 7 0 -0.492367 7.381519 6.489991 9 7 0 3.769347 4.254705 11.990062 10 6 0 3.060324 11.796703 5.583414 11 6 0 1.480094 12.213177 4.284133 12 6 0 -0.101804 10.427949 5.115953 13 6 0 -0.055072 9.191351 4.179760 14 6 0 -1.351210 8.339298 4.373916 15 6 0 -1.369025 7.117980 3.443993 16 6 0 -1.478381 7.879588 5.803377 17 6 0 -2.193870 7.228636 8.034170 18 6 0 -0.874554 7.012707 7.765494 19 6 0 2.985408 4.722495 11.278587 20 6 0 0.121002 6.429782 8.682260 21 6 0 -0.114489 6.371296 10.060173 22 6 0 0.818201 5.809989 10.914142 23 6 0 2.013889 5.301826 10.397228 24 6 0 2.264421 5.361866 9.023750 25 6 0 1.322476 5.922350 8.177967 26 6 0 0.069886 9.649341 2.730046 27 6 0 1.179052 9.294855 1.966307 28 6 0 1.283539 9.734258 0.658465 29 6 0 0.320778 10.524761 0.057938 30 6 0 -0.791019 10.885649 0.808399 31 6 0 -0.892831 10.445734 2.114724 32 1 0 4.018919 11.848090 6.080552 33 1 0 0.824945 12.618505 3.526705 34 1 0 0.912619 7.973313 5.323013 35 1 0 -2.207692 8.974844 4.140725 36 1 0 -2.744139 7.002832 8.934776 37 1 0 -1.027589 6.782040 10.475290 38 1 0 0.628853 5.770757 11.980388 39 1 0 3.191699 4.967693 8.624586 40 1 0 1.511243 5.963531 7.112519 41 1 0 1.954038 8.677382 2.399037 42 1 0 0.441160 10.847259 -0.969011 43 1 0 -1.579462 11.502623 0.394531 44 1 0 -0.929752 11.081033 4.841471 45 1 0 -0.239939 10.104683 6.146947 46 1 0 -0.486930 6.499187 3.616892 47 1 0 -2.260037 6.514188 3.627458 48 1 0 -1.377313 7.427943 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799738 0.000000 5 N 5.482061 3.871448 5.596474 2.847614 0.000000 6 N 5.977214 5.175230 6.189592 3.085326 1.352499 7 N 7.665691 5.320400 5.658071 4.506287 2.188582 8 N 2.551362 5.245467 7.415606 2.764323 4.375253 9 N 9.342020 12.661477 13.163114 9.005270 10.139667 10 C 7.254666 5.837805 6.174773 4.068994 2.084573 11 C 6.630353 4.014670 5.259587 3.819906 1.343563 12 C 4.117906 2.996486 5.825910 2.421320 1.449174 13 C 4.045202 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849290 15 C 3.697764 3.804123 5.594921 2.960309 5.057075 16 C 1.734566 4.218178 7.165837 2.938726 4.277949 17 C 1.718386 6.332802 9.531502 4.986547 5.953610 18 C 2.540037 6.338249 8.789375 4.083304 5.355083 19 C 8.187407 11.551455 12.267000 7.976772 9.148365 20 C 3.984808 7.620146 9.490119 4.756595 6.054027 21 C 4.699680 8.700254 10.839752 6.072655 7.038573 22 C 6.072287 9.922797 11.637554 6.957046 7.940413 23 C 6.758193 10.190945 11.223474 6.760753 7.982677 24 C 6.291556 9.292028 9.926816 5.609853 7.129663 25 C 4.977351 7.977247 8.988701 4.476070 6.116106 26 C 5.273592 2.369995 3.620765 2.360585 3.012921 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139511 30 C 6.923996 2.343793 3.605867 4.797164 4.700751 31 C 5.610636 1.356952 4.059869 3.683418 3.672585 32 H 8.042972 6.912011 6.817538 4.792462 3.126637 33 H 6.810443 3.413738 5.071582 4.312592 2.133332 34 H 4.118745 4.772469 5.744968 0.977292 3.239726 35 H 2.847546 2.278040 6.220738 3.355054 4.117340 36 H 2.453638 7.246023 10.610099 6.049415 6.881910 37 H 4.423387 8.706395 11.363871 6.572737 7.289973 38 H 6.768909 10.780684 12.683238 7.976351 8.785514 39 H 7.115220 9.734265 9.769412 5.797203 7.455046 40 H 4.919307 7.364935 7.984186 3.631923 5.624698 41 H 6.569801 4.507247 2.584567 2.261077 3.778128 42 H 8.867533 4.502978 2.590885 5.991413 6.106854 43 H 7.360230 2.554600 4.506157 5.763608 5.426954 44 H 4.183806 2.295735 6.144394 3.359279 2.073743 45 H 3.538324 3.824625 6.766955 2.722053 2.044135 46 H 4.193654 4.642431 5.468622 2.623059 5.181061 47 H 3.433567 4.388199 6.569996 3.939739 5.961106 48 H 4.592871 3.472057 4.882122 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432614 0.000000 9 N 9.149272 11.237322 7.628235 0.000000 10 C 1.317533 1.358382 5.739107 9.921169 0.000000 11 C 2.200627 1.319500 5.665804 11.311911 2.087752 12 C 2.439873 3.603095 3.364708 10.017392 3.477220 13 C 3.301295 4.419162 2.967135 9.999874 4.296952 14 C 4.615489 5.900661 2.476434 10.045382 5.733949 15 C 5.743532 6.938410 3.180579 10.374802 6.788718 16 C 4.729656 6.442601 1.300667 8.885578 5.999334 17 C 6.068919 8.068118 2.302819 7.749407 7.381057 18 C 5.264268 7.382542 1.381664 6.857068 6.567446 19 C 8.224926 10.370683 6.488142 1.157405 9.082127 20 C 5.637730 7.871344 2.467401 5.383580 6.859030 21 C 6.541327 8.786205 3.729550 4.825828 7.717244 22 C 7.255416 9.500462 4.874465 3.505107 8.323732 23 C 7.174395 9.384629 5.086545 2.591374 8.151764 24 C 6.358378 8.531352 4.254270 3.505655 7.340061 25 C 5.537572 7.736018 2.876125 4.827037 6.652807 26 C 4.022991 4.375545 4.426774 11.337372 4.657852 27 C 4.395441 4.489937 5.188277 11.514705 4.783502 28 C 5.476114 5.062860 6.534211 12.830037 5.627234 29 C 6.166154 5.513878 7.205032 13.913368 6.297129 30 C 5.907442 5.417135 6.681961 13.776645 6.201905 31 C 4.903022 4.865861 5.356561 12.553368 5.429950 32 H 2.098294 2.150995 6.361572 9.625180 1.081061 33 H 3.229553 2.145934 6.159740 12.257695 3.146797 34 H 3.250234 5.039401 1.919908 8.150981 4.393034 35 H 5.092201 6.131667 3.316636 10.936947 6.147864 36 H 6.943822 8.962665 3.345274 7.701460 8.240426 37 H 6.912024 9.107176 4.065519 5.629614 8.111000 38 H 8.083015 10.306157 5.830622 3.487293 9.118407 39 H 6.613853 8.678320 4.894425 3.488332 7.476721 40 H 5.131970 7.228454 2.532328 5.639995 6.226051 41 H 4.190991 4.563761 4.939642 10.716492 4.592852 42 H 7.111504 6.237765 8.277653 14.915635 7.120094 43 H 6.700888 6.082259 7.437735 14.683270 6.966965 44 H 3.266067 3.955197 4.073736 10.944526 4.121088 45 H 2.527304 4.182735 2.756270 9.189049 3.751297 46 H 5.641319 6.969599 3.005534 9.657307 6.671873 47 H 6.641894 7.926187 3.474336 10.554235 7.748352 48 H 6.090514 6.952427 4.187093 11.338874 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976854 2.526393 1.506939 2.481673 17 C 7.239230 4.809193 4.825266 3.916772 4.665012 18 C 6.686489 4.391023 4.274989 3.672852 4.350971 19 C 10.358508 8.947689 8.922362 8.919753 9.277947 20 C 7.391773 5.362232 5.284863 4.937154 5.489375 21 C 8.368567 6.395460 6.521925 6.142966 6.775340 22 C 9.240993 7.469335 7.586048 7.340184 7.892903 23 C 9.242383 7.658013 7.620100 7.538595 7.942921 24 C 8.367772 6.821664 6.596154 6.599912 6.886186 25 C 7.400088 5.630713 5.345060 5.240328 5.575322 26 C 3.313175 2.515603 1.525463 2.537329 2.997995 27 C 3.738923 3.583959 2.536365 3.621035 3.662654 28 C 4.396491 4.719065 3.806066 4.763653 4.651900 29 C 4.696327 5.076560 4.348409 5.118541 5.091852 30 C 4.359014 4.386289 3.844260 4.417084 4.634196 31 C 3.668918 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221942 6.637961 7.639066 33 H 1.080374 2.860613 3.598096 4.874939 5.922509 34 H 4.402016 2.664051 1.930562 2.481865 3.077046 35 H 4.909901 2.738128 2.163833 1.091723 2.153310 36 H 8.162128 5.770335 5.884801 4.952558 5.661528 37 H 8.609074 6.547688 6.810600 6.305279 7.047593 38 H 10.072822 8.327290 8.545058 8.269006 8.869981 39 H 8.617782 7.278191 6.938104 7.076294 7.229279 40 H 6.859943 5.149682 4.633923 4.619291 4.804870 41 H 4.034855 3.830484 2.733434 3.865115 3.816597 42 H 5.526358 6.123514 5.431217 6.168414 6.054659 43 H 4.999477 5.062630 4.689744 5.088637 5.344960 44 H 2.720246 1.089659 2.184908 2.813067 4.225126 45 H 3.297626 1.089279 2.176735 2.737726 4.183442 46 H 6.079809 4.222639 2.784074 2.169349 1.091280 47 H 6.848231 4.710744 3.511995 2.171219 1.091845 48 H 5.884021 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288422 6.767350 27 C 4.877298 7.243261 6.561712 10.530335 7.377814 28 C 6.126836 8.530623 7.910377 11.865964 8.755132 29 C 6.576016 8.989337 8.553932 12.910054 9.549224 30 C 5.870151 8.219094 7.962903 12.722842 9.093086 31 C 4.531460 6.861651 6.611898 11.479223 7.764551 32 H 6.785730 7.984656 7.082799 8.880417 7.163847 33 H 5.739850 7.647299 7.230532 11.274141 8.085516 34 H 2.440577 4.189892 3.175290 7.094585 3.780699 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742030 2.723898 4.581611 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775033 6.920305 42 H 7.639172 10.054605 9.629458 13.928014 10.619022 43 H 6.510930 8.775451 8.659522 13.611423 9.864671 44 H 3.387551 5.160647 5.010412 9.858800 6.122898 45 H 2.569596 3.956148 3.547217 8.105834 4.479173 46 H 2.769332 4.791460 4.198196 8.597402 5.102190 47 H 2.685131 4.464742 4.392200 9.447996 5.588156 48 H 3.436934 5.698750 5.407208 10.257783 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070833 9.025836 7.925221 6.718577 27 C 8.702363 9.609280 9.365984 8.151928 7.069588 28 C 10.082465 10.990693 10.724895 9.489886 8.430603 29 C 10.839070 11.846251 11.706690 10.527061 9.387249 30 C 10.316608 11.422695 11.445184 10.360496 9.133002 31 C 8.963092 10.091953 10.173921 9.140491 7.882353 32 H 7.932069 8.370594 8.093665 7.335651 6.839908 33 H 9.088254 10.046401 10.107001 9.216746 8.168248 34 H 5.105105 5.995799 5.839289 4.726783 3.539095 35 H 6.797045 8.065452 8.393845 7.543032 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056438 8.681533 7.414567 6.433125 42 H 11.915783 12.912226 12.744281 11.544223 10.425864 43 H 11.040892 12.199061 12.305121 11.267109 10.007126 44 H 7.076802 8.229008 8.539947 7.771941 6.543451 45 H 5.409922 6.503092 6.797946 6.086224 4.904905 46 H 6.455303 7.445012 7.325348 6.172321 4.940657 47 H 6.782596 7.941486 8.097286 7.135722 5.821666 48 H 7.837347 8.942429 8.944961 7.838037 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626300 5.613455 6.430367 7.190225 7.201208 33 H 3.165550 3.688750 4.093407 4.082926 3.606010 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308996 8.318916 9.601052 10.029753 9.215690 37 H 8.331546 9.142554 10.508422 11.151110 10.504492 38 H 10.046128 10.630325 12.013488 12.839014 12.368973 39 H 8.149181 8.191933 9.477357 10.607104 10.581920 40 H 5.904979 6.139346 7.478305 8.484641 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987989 4.920365 4.975485 4.040185 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319641 3.649067 4.727847 5.433580 5.217390 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671970 3.194762 3.927382 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466814 0.000000 33 H 3.108919 4.161388 0.000000 34 H 4.434594 5.023630 4.981186 0.000000 35 H 2.827907 7.126651 4.780185 3.483850 0.000000 36 H 7.860917 8.795572 8.574461 5.230540 5.211481 37 H 9.129067 8.393201 9.261697 5.632894 6.806448 38 H 11.022806 9.123299 10.880941 7.018007 8.931544 39 H 9.437723 7.382158 9.493411 5.012818 8.081812 40 H 7.130755 6.479308 7.590635 2.756793 5.632943 41 H 3.363415 5.279269 4.251933 3.182750 4.521278 42 H 3.383811 7.968586 4.847273 6.933354 6.052418 43 H 2.132497 7.986993 4.103276 6.554115 4.562708 44 H 2.800021 5.158784 2.677946 3.644741 2.561290 45 H 4.098951 4.602363 3.784038 2.559295 3.028781 46 H 4.242228 7.415056 6.259010 2.653796 3.060115 47 H 4.428845 8.596131 6.840317 3.881971 2.514162 48 H 3.069509 7.887971 5.750341 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815230 10.099845 7.351943 5.456919 42 H 11.091021 12.233366 13.910177 11.583258 9.503000 43 H 9.723187 11.144961 13.113467 11.541364 9.239338 44 H 6.056308 7.087370 9.032852 8.286811 6.107777 45 H 4.864616 5.513157 7.318931 6.656087 4.598707 46 H 5.799012 6.885487 8.468981 6.399592 4.061900 47 H 5.351705 6.963007 8.869600 7.555419 5.164438 48 H 6.691912 8.110869 9.929652 8.105691 5.719907 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974592 4.513882 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490849 6.387299 6.050753 4.763297 4.411551 47 H 4.893552 6.870189 5.983267 4.909129 4.829107 48 H 3.557949 5.131630 4.544971 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514308671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 1319. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000000685 0.000000218 2 9 0.000000332 0.000001118 0.000000663 3 9 -0.000000414 0.000000419 -0.000000052 4 8 -0.000000192 -0.000000003 -0.000000087 5 7 0.000000701 -0.000000317 0.000000387 6 7 0.000000633 -0.000000490 0.000000116 7 7 0.000001165 -0.000000493 0.000000428 8 7 -0.000000179 0.000000019 -0.000000060 9 7 -0.000000492 -0.000002091 -0.000001136 10 6 0.000000933 -0.000000834 0.000000317 11 6 0.000000832 -0.000000043 0.000000674 12 6 0.000000508 0.000000198 0.000000385 13 6 0.000000108 0.000000417 0.000000138 14 6 -0.000000174 0.000000610 0.000000171 15 6 -0.000000579 0.000000825 -0.000000061 16 6 -0.000000286 0.000000513 0.000000054 17 6 -0.000000081 0.000000241 0.000000068 18 6 -0.000000146 -0.000000069 -0.000000188 19 6 -0.000000365 -0.000001797 -0.000000922 20 6 -0.000000227 -0.000000518 -0.000000332 21 6 -0.000000084 -0.000000709 -0.000000345 22 6 -0.000000159 -0.000001106 -0.000000531 23 6 -0.000000399 -0.000001313 -0.000000767 24 6 -0.000000490 -0.000001150 -0.000000783 25 6 -0.000000435 -0.000000746 -0.000000557 26 6 0.000000010 0.000000529 0.000000229 27 6 -0.000000231 0.000000391 0.000000080 28 6 -0.000000109 0.000000551 0.000000077 29 6 -0.000000051 0.000000966 0.000000363 30 6 0.000000139 0.000001147 0.000000539 31 6 0.000000229 0.000000894 0.000000501 32 1 0.000001006 -0.000001136 0.000000166 33 1 0.000000895 0.000000220 0.000000643 34 1 -0.000000150 -0.000000141 -0.000000170 35 1 -0.000000025 0.000000931 0.000000353 36 1 -0.000000041 0.000000239 0.000000066 37 1 0.000000050 -0.000000509 -0.000000159 38 1 -0.000000048 -0.000001243 -0.000000526 39 1 -0.000000635 -0.000001344 -0.000000931 40 1 -0.000000535 -0.000000607 -0.000000581 41 1 -0.000000294 0.000000085 -0.000000151 42 1 -0.000000053 0.000001108 0.000000391 43 1 0.000000278 0.000001436 0.000000728 44 1 0.000000663 0.000000456 0.000000611 45 1 0.000000549 0.000000040 0.000000313 46 1 -0.000000785 0.000000558 -0.000000276 47 1 -0.000000768 0.000001039 -0.000000072 48 1 -0.000000639 0.000001023 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002091 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000035 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= -3.09D-11 DEPred=-2.21D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.18776545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82151 0.17849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.854794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926410 6.673667 2 9 0 -1.989180 10.819266 2.821699 3 9 0 2.367804 9.375956 -0.054691 4 8 0 1.084456 8.418365 4.470076 5 7 0 1.125840 11.197546 5.089223 6 7 0 2.143376 10.918513 5.935400 7 7 0 2.702021 12.623213 4.566713 8 7 0 -0.492369 7.381518 6.489990 9 7 0 3.769350 4.254718 11.990066 10 6 0 3.060327 11.796694 5.583415 11 6 0 1.480096 12.213174 4.284137 12 6 0 -0.101803 10.427947 5.115954 13 6 0 -0.055073 9.191350 4.179759 14 6 0 -1.351212 8.339297 4.373915 15 6 0 -1.369027 7.117980 3.443990 16 6 0 -1.478382 7.879586 5.803375 17 6 0 -2.193872 7.228630 8.034167 18 6 0 -0.874556 7.012705 7.765492 19 6 0 2.985411 4.722505 11.278589 20 6 0 0.121002 6.429782 8.682259 21 6 0 -0.114491 6.371297 10.060172 22 6 0 0.818201 5.809992 10.914142 23 6 0 2.013890 5.301832 10.397229 24 6 0 2.264423 5.361871 9.023751 25 6 0 1.322477 5.922352 8.177967 26 6 0 0.069885 9.649342 2.730047 27 6 0 1.179050 9.294855 1.966306 28 6 0 1.283537 9.734260 0.658465 29 6 0 0.320777 10.524764 0.057939 30 6 0 -0.791019 10.885653 0.808401 31 6 0 -0.892831 10.445736 2.114726 32 1 0 4.018924 11.848078 6.080552 33 1 0 0.824947 12.618505 3.526710 34 1 0 0.912619 7.973311 5.323011 35 1 0 -2.207693 8.974844 4.140725 36 1 0 -2.744142 7.002826 8.934773 37 1 0 -1.027591 6.782039 10.475288 38 1 0 0.628852 5.770762 11.980388 39 1 0 3.191702 4.967700 8.624588 40 1 0 1.511244 5.963533 7.112520 41 1 0 1.954035 8.677380 2.399035 42 1 0 0.441160 10.847264 -0.969009 43 1 0 -1.579462 11.502629 0.394535 44 1 0 -0.929751 11.081031 4.841474 45 1 0 -0.239938 10.104679 6.146947 46 1 0 -0.486933 6.499186 3.616889 47 1 0 -2.260040 6.514189 3.627455 48 1 0 -1.377316 7.427944 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647806 4.234231 4.799737 0.000000 5 N 5.482064 3.871448 5.596474 2.847613 0.000000 6 N 5.977217 5.175230 6.189591 3.085325 1.352499 7 N 7.665694 5.320401 5.658070 4.506285 2.188582 8 N 2.551362 5.245466 7.415606 2.764323 4.375251 9 N 9.342021 12.661474 13.163114 9.005269 10.139657 10 C 7.254668 5.837805 6.174772 4.068993 2.084573 11 C 6.630356 4.014671 5.259588 3.819906 1.343563 12 C 4.117909 2.996486 5.825910 2.421320 1.449174 13 C 4.045203 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875227 2.438847 3.849291 15 C 3.697762 3.804123 5.594920 2.960309 5.057075 16 C 1.734566 4.218178 7.165837 2.938726 4.277949 17 C 1.718386 6.332802 9.531502 4.986547 5.953611 18 C 2.540037 6.338248 8.789375 4.083305 5.355081 19 C 8.187407 11.551452 12.267000 7.976770 9.148356 20 C 3.984808 7.620144 9.490119 4.756595 6.054022 21 C 4.699679 8.700252 10.839752 6.072655 7.038568 22 C 6.072286 9.922794 11.637554 6.957046 7.940406 23 C 6.758193 10.190942 11.223474 6.760752 7.982669 24 C 6.291556 9.292026 9.926816 5.609852 7.129655 25 C 4.977352 7.977245 8.988701 4.476069 6.116100 26 C 5.273592 2.369995 3.620765 2.360584 3.012921 27 C 6.427572 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139511 30 C 6.923997 2.343793 3.605867 4.797163 4.700751 31 C 5.610637 1.356952 4.059869 3.683418 3.672585 32 H 8.042975 6.912011 6.817536 4.792459 3.126637 33 H 6.810446 3.413739 5.071584 4.312593 2.133332 34 H 4.118747 4.772469 5.744968 0.977292 3.239724 35 H 2.847546 2.278041 6.220738 3.355054 4.117341 36 H 2.453638 7.246023 10.610099 6.049416 6.881910 37 H 4.423386 8.706393 11.363871 6.572737 7.289970 38 H 6.768909 10.780680 12.683237 7.976351 8.785507 39 H 7.115221 9.734263 9.769412 5.797201 7.455036 40 H 4.919307 7.364934 7.984186 3.631922 5.624691 41 H 6.569800 4.507247 2.584567 2.261076 3.778128 42 H 8.867533 4.502978 2.590885 5.991413 6.106854 43 H 7.360231 2.554600 4.506157 5.763608 5.426954 44 H 4.183809 2.295735 6.144394 3.359279 2.073743 45 H 3.538327 3.824625 6.766955 2.722053 2.044135 46 H 4.193652 4.642432 5.468622 2.623059 5.181061 47 H 3.433565 4.388200 6.569996 3.939739 5.961106 48 H 4.592870 3.472058 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432611 0.000000 9 N 9.149259 11.237308 7.628235 0.000000 10 C 1.317533 1.358382 5.739103 9.921154 0.000000 11 C 2.200627 1.319500 5.665802 11.311899 2.087752 12 C 2.439872 3.603095 3.364705 10.017385 3.477220 13 C 3.301295 4.419161 2.967134 9.999872 4.296951 14 C 4.615488 5.900661 2.476434 10.045382 5.733948 15 C 5.743531 6.938410 3.180581 10.374806 6.788717 16 C 4.729656 6.442601 1.300667 8.885578 5.999333 17 C 6.068919 8.068118 2.302819 7.749407 7.381057 18 C 5.264265 7.382540 1.381664 6.857068 6.567444 19 C 8.224914 10.370670 6.488142 1.157405 9.082113 20 C 5.637725 7.871339 2.467401 5.383580 6.859024 21 C 6.541322 8.786199 3.729550 4.825828 7.717238 22 C 7.255408 9.500453 4.874465 3.505107 8.323723 23 C 7.174384 9.384619 5.086545 2.591374 8.151752 24 C 6.358367 8.531341 4.254271 3.505655 7.340049 25 C 5.537563 7.736009 2.876125 4.827038 6.652797 26 C 4.022990 4.375545 4.426774 11.337370 4.657851 27 C 4.395440 4.489936 5.188276 11.514703 4.783501 28 C 5.476113 5.062859 6.534211 12.830036 5.627233 29 C 6.166153 5.513878 7.205031 13.913367 6.297128 30 C 5.907442 5.417134 6.681961 13.776643 6.201904 31 C 4.903021 4.865861 5.356560 12.553365 5.429949 32 H 2.098294 2.150995 6.361569 9.625163 1.081061 33 H 3.229553 2.145934 6.159738 12.257685 3.146797 34 H 3.250231 5.039399 1.919908 8.150979 4.393031 35 H 5.092201 6.131668 3.316635 10.936946 6.147864 36 H 6.943823 8.962666 3.345273 7.701460 8.240426 37 H 6.912021 9.107172 4.065518 5.629614 8.110996 38 H 8.083008 10.306149 5.830621 3.487293 9.118399 39 H 6.613841 8.678307 4.894425 3.488332 7.476707 40 H 5.131961 7.228445 2.532329 5.639996 6.226041 41 H 4.190990 4.563760 4.939642 10.716491 4.592851 42 H 7.111503 6.237765 8.277653 14.915634 7.120093 43 H 6.700888 6.082259 7.437735 14.683267 6.966965 44 H 3.266067 3.955197 4.073734 10.944518 4.121089 45 H 2.527303 4.182735 2.756267 9.189041 3.751297 46 H 5.641318 6.969598 3.005536 9.657312 6.671871 47 H 6.641894 7.926186 3.474338 10.554241 7.748351 48 H 6.090513 6.952426 4.187094 11.338878 6.994794 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462662 2.976854 2.526393 1.506939 2.481673 17 C 7.239230 4.809194 4.825266 3.916772 4.665012 18 C 6.686487 4.391022 4.274988 3.672852 4.350972 19 C 10.358497 8.947682 8.922360 8.919753 9.277951 20 C 7.391769 5.362228 5.284862 4.937154 5.489377 21 C 8.368562 6.395456 6.521924 6.142965 6.775342 22 C 9.240985 7.469330 7.586046 7.340184 7.892906 23 C 9.242374 7.658007 7.620097 7.538595 7.942925 24 C 8.367764 6.821658 6.596152 6.599913 6.886190 25 C 7.400081 5.630708 5.345059 5.240329 5.575326 26 C 3.313175 2.515603 1.525463 2.537329 2.997995 27 C 3.738924 3.583959 2.536365 3.621035 3.662654 28 C 4.396492 4.719065 3.806066 4.763653 4.651899 29 C 4.696328 5.076560 4.348409 5.118541 5.091852 30 C 4.359015 4.386288 3.844260 4.417084 4.634197 31 C 3.668919 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221941 6.637960 7.639064 33 H 1.080374 2.860613 3.598097 4.874940 5.922511 34 H 4.402015 2.664050 1.930562 2.481866 3.077047 35 H 4.909902 2.738129 2.163833 1.091723 2.153310 36 H 8.162128 5.770336 5.884801 4.952558 5.661527 37 H 8.609070 6.547685 6.810598 6.305278 7.047594 38 H 10.072814 8.327285 8.545056 8.269006 8.869983 39 H 8.617773 7.278185 6.938102 7.076295 7.229284 40 H 6.859937 5.149678 4.633922 4.619292 4.804874 41 H 4.034856 3.830484 2.733433 3.865114 3.816596 42 H 5.526359 6.123514 5.431217 6.168414 6.054659 43 H 4.999478 5.062630 4.689744 5.088638 5.344961 44 H 2.720246 1.089659 2.184908 2.813067 4.225127 45 H 3.297625 1.089279 2.176735 2.737727 4.183442 46 H 6.079810 4.222639 2.784074 2.169349 1.091280 47 H 6.848232 4.710745 3.511995 2.171219 1.091845 48 H 5.884022 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542409 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288420 6.767349 27 C 4.877298 7.243261 6.561712 10.530334 7.377813 28 C 6.126836 8.530623 7.910377 11.865964 8.755132 29 C 6.576016 8.989337 8.553932 12.910053 9.549224 30 C 5.870151 8.219094 7.962903 12.722840 9.093085 31 C 4.531460 6.861652 6.611898 11.479221 7.764550 32 H 6.785730 7.984657 7.082796 8.880401 7.163840 33 H 5.739850 7.647299 7.230531 11.274132 8.085512 34 H 2.440578 4.189893 3.175290 7.094583 3.780699 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742030 2.723898 4.581610 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775032 6.920304 42 H 7.639172 10.054605 9.629458 13.928013 10.619022 43 H 6.510930 8.775451 8.659522 13.611421 9.864670 44 H 3.387551 5.160648 5.010410 9.858793 6.122894 45 H 2.569596 3.956149 3.547215 8.105826 4.479168 46 H 2.769332 4.791459 4.198197 8.597407 5.102193 47 H 2.685131 4.464742 4.392202 9.448001 5.588159 48 H 3.436934 5.698750 5.407209 10.257786 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031831 9.070832 9.025834 7.925220 6.718577 27 C 8.702362 9.609279 9.365984 8.151928 7.069588 28 C 10.082465 10.990692 10.724894 9.489886 8.430603 29 C 10.839069 11.846250 11.706689 10.527061 9.387249 30 C 10.316606 11.422693 11.445182 10.360495 9.133002 31 C 8.963090 10.091950 10.173919 9.140490 7.882352 32 H 7.932063 8.370585 8.093651 7.335637 6.839897 33 H 9.088250 10.046394 10.106993 9.216739 8.168242 34 H 5.105105 5.995799 5.839288 4.726782 3.539094 35 H 6.797044 8.065451 8.393844 7.543032 6.170829 36 H 2.929235 4.246297 5.260325 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263767 9.056438 8.681533 7.414567 6.433125 42 H 11.915783 12.912224 12.744280 11.544223 10.425864 43 H 11.040890 12.199058 12.305119 11.267108 10.007125 44 H 7.076798 8.229003 8.539940 7.771935 6.543446 45 H 5.409918 6.503086 6.797939 6.086218 4.904899 46 H 6.455305 7.445016 7.325352 6.172325 4.940661 47 H 6.782599 7.941490 8.097291 7.135728 5.821671 48 H 7.837348 8.942431 8.944964 7.838041 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626299 5.613453 6.430365 7.190223 7.201207 33 H 3.165552 3.688752 4.093409 4.082928 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308996 8.318916 9.601052 10.029753 9.215691 37 H 8.331545 9.142553 10.508422 11.151109 10.504490 38 H 10.046126 10.630324 12.013487 12.839012 12.368971 39 H 8.149179 8.191932 9.477357 10.607103 10.581919 40 H 5.904978 6.139346 7.478305 8.484642 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987989 4.920365 4.975485 4.040185 45 H 3.461002 4.488552 5.708031 6.129184 5.423438 46 H 3.319641 3.649067 4.727847 5.433581 5.217391 47 H 4.007876 4.724284 5.633888 5.957078 5.405070 48 H 2.671970 3.194761 3.927381 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466813 0.000000 33 H 3.108920 4.161388 0.000000 34 H 4.434594 5.023626 4.981185 0.000000 35 H 2.827907 7.126651 4.780187 3.483851 0.000000 36 H 7.860917 8.795572 8.574461 5.230541 5.211480 37 H 9.129065 8.393197 9.261693 5.632894 6.806447 38 H 11.022803 9.123290 10.880933 7.018006 8.931542 39 H 9.437721 7.382141 9.493403 5.012816 8.081812 40 H 7.130754 6.479296 7.590631 2.756791 5.632943 41 H 3.363415 5.279267 4.251935 3.182750 4.521278 42 H 3.383811 7.968585 4.847275 6.933354 6.052418 43 H 2.132497 7.986993 4.103277 6.554116 4.562709 44 H 2.800021 5.158784 2.677946 3.644740 2.561291 45 H 4.098951 4.602363 3.784038 2.559294 3.028781 46 H 4.242228 7.415054 6.259011 2.653798 3.060115 47 H 4.428845 8.596129 6.840319 3.881972 2.514162 48 H 3.069510 7.887969 5.750343 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708592 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815230 10.099845 7.351942 5.456919 42 H 11.091021 12.233365 13.910176 11.583258 9.503000 43 H 9.723187 11.144959 13.113464 11.541363 9.239338 44 H 6.056309 7.087367 9.032846 8.286805 6.107773 45 H 4.864617 5.513154 7.318925 6.656080 4.598701 46 H 5.799012 6.885489 8.468984 6.399598 4.061904 47 H 5.351705 6.963009 8.869604 7.555425 5.164444 48 H 6.691912 8.110870 9.929654 8.105695 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478757 5.974592 4.513882 0.000000 45 H 4.571383 7.186944 6.069501 1.770132 0.000000 46 H 3.490849 6.387300 6.050754 4.763297 4.411551 47 H 4.893551 6.870189 5.983268 4.909130 4.829107 48 H 3.557948 5.131631 4.544972 4.417825 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724518 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516243946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000735 0.000000259 2 9 0.000000327 0.000001101 0.000000661 3 9 -0.000000391 0.000000424 -0.000000046 4 8 -0.000000148 -0.000000017 -0.000000093 5 7 0.000000681 -0.000000138 0.000000467 6 7 0.000000720 -0.000000597 0.000000208 7 7 0.000001015 -0.000000456 0.000000545 8 7 -0.000000173 -0.000000041 -0.000000041 9 7 -0.000000548 -0.000002115 -0.000001198 10 6 0.000000878 -0.000000752 0.000000285 11 6 0.000001019 -0.000000205 0.000000364 12 6 0.000000496 0.000000185 0.000000420 13 6 0.000000097 0.000000355 0.000000159 14 6 -0.000000188 0.000000599 0.000000147 15 6 -0.000000582 0.000000846 -0.000000069 16 6 -0.000000227 0.000000492 0.000000087 17 6 -0.000000061 0.000000272 0.000000078 18 6 -0.000000137 -0.000000051 -0.000000208 19 6 -0.000000204 -0.000001855 -0.000000764 20 6 -0.000000223 -0.000000505 -0.000000322 21 6 -0.000000095 -0.000000645 -0.000000399 22 6 -0.000000249 -0.000001062 -0.000000491 23 6 -0.000000436 -0.000001314 -0.000000811 24 6 -0.000000480 -0.000001172 -0.000000891 25 6 -0.000000483 -0.000000738 -0.000000561 26 6 0.000000010 0.000000548 0.000000231 27 6 -0.000000159 0.000000400 0.000000029 28 6 -0.000000142 0.000000566 0.000000086 29 6 -0.000000054 0.000000951 0.000000363 30 6 0.000000140 0.000001123 0.000000521 31 6 0.000000173 0.000000936 0.000000480 32 1 0.000000970 -0.000001119 0.000000194 33 1 0.000000920 0.000000193 0.000000640 34 1 -0.000000192 -0.000000132 -0.000000164 35 1 -0.000000022 0.000000944 0.000000340 36 1 -0.000000042 0.000000244 0.000000066 37 1 0.000000077 -0.000000500 -0.000000160 38 1 -0.000000037 -0.000001243 -0.000000500 39 1 -0.000000636 -0.000001377 -0.000000927 40 1 -0.000000537 -0.000000620 -0.000000572 41 1 -0.000000282 0.000000099 -0.000000142 42 1 -0.000000057 0.000001099 0.000000396 43 1 0.000000272 0.000001415 0.000000732 44 1 0.000000639 0.000000465 0.000000590 45 1 0.000000520 0.000000035 0.000000347 46 1 -0.000000766 0.000000554 -0.000000267 47 1 -0.000000764 0.000001048 -0.000000065 48 1 -0.000000638 0.000001021 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000053 Search for a local minimum. Step number 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= 1.82D-11 DEPred=-1.85D-12 R=-9.81D+00 Trust test=-9.81D+00 RLast= 9.01D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-7.48937817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 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0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.487383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926459 6.673688 2 9 0 -1.989195 10.819243 2.821677 3 9 0 2.367821 9.375957 -0.054679 4 8 0 1.084462 8.418396 4.470093 5 7 0 1.125819 11.197574 5.089220 6 7 0 2.143335 10.918569 5.935430 7 7 0 2.702009 12.623231 4.566707 8 7 0 -0.492364 7.381521 6.489993 9 7 0 3.769334 4.254633 11.990035 10 6 0 3.060291 11.796743 5.583444 11 6 0 1.480094 12.213178 4.284111 12 6 0 -0.101822 10.427970 5.115945 13 6 0 -0.055074 9.191364 4.179762 14 6 0 -1.351204 8.339299 4.373920 15 6 0 -1.369000 7.117973 3.444007 16 6 0 -1.478375 7.879601 5.803384 17 6 0 -2.193856 7.228675 8.034187 18 6 0 -0.874546 7.012723 7.765501 19 6 0 2.985400 4.722440 11.278566 20 6 0 0.121008 6.429783 8.682261 21 6 0 -0.114469 6.371315 10.060177 22 6 0 0.818218 5.809990 10.914139 23 6 0 2.013885 5.301791 10.397214 24 6 0 2.264402 5.361814 9.023733 25 6 0 1.322462 5.922316 8.177957 26 6 0 0.069886 9.649343 2.730046 27 6 0 1.179059 9.294863 1.966314 28 6 0 1.283547 9.734255 0.658469 29 6 0 0.320779 10.524741 0.057930 30 6 0 -0.791025 10.885623 0.808383 31 6 0 -0.892837 10.445719 2.114712 32 1 0 4.018875 11.848146 6.080605 33 1 0 0.824963 12.618483 3.526655 34 1 0 0.912621 7.973335 5.323024 35 1 0 -2.207691 8.974834 4.140718 36 1 0 -2.744122 7.002885 8.934799 37 1 0 -1.027553 6.782087 10.475301 38 1 0 0.628881 5.770771 11.980388 39 1 0 3.191665 4.967614 8.624561 40 1 0 1.511216 5.963485 7.112507 41 1 0 1.954050 8.677402 2.399053 42 1 0 0.441162 10.847231 -0.969021 43 1 0 -1.579474 11.502584 0.394506 44 1 0 -0.929770 11.081047 4.841452 45 1 0 -0.239962 10.104710 6.146940 46 1 0 -0.486900 6.499190 3.616916 47 1 0 -2.260007 6.514174 3.627471 48 1 0 -1.377285 7.427927 2.397758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917730 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647797 4.234231 4.799739 0.000000 5 N 5.482030 3.871460 5.596477 2.847605 0.000000 6 N 5.977169 5.175242 6.189624 3.085334 1.352499 7 N 7.665660 5.320423 5.658063 4.506265 2.188582 8 N 2.551362 5.245472 7.415603 2.764324 4.375265 9 N 9.342020 12.661499 13.163105 9.005276 10.139717 10 C 7.254624 5.837823 6.174800 4.068990 2.084573 11 C 6.630330 4.014690 5.259561 3.819880 1.343564 12 C 4.117880 2.996488 5.825909 2.421318 1.449174 13 C 4.045191 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994430 5.875227 2.438848 3.849290 15 C 3.697784 3.804120 5.594919 2.960309 5.057073 16 C 1.734565 4.218176 7.165836 2.938724 4.277944 17 C 1.718386 6.332797 9.531499 4.986540 5.953590 18 C 2.540037 6.338251 8.789370 4.083301 5.355083 19 C 8.187406 11.551474 12.266990 7.976776 9.148409 20 C 3.984808 7.620154 9.490112 4.756594 6.054041 21 C 4.699681 8.700261 10.839739 6.072645 7.038572 22 C 6.072287 9.922808 11.637541 6.957039 7.940426 23 C 6.758192 10.190961 11.223465 6.760756 7.982713 24 C 6.291553 9.292046 9.926812 5.609865 7.129716 25 C 4.977349 7.977261 8.988698 4.476082 6.116151 26 C 5.273585 2.369995 3.620765 2.360585 3.012925 27 C 6.427569 3.618454 2.346091 2.654440 3.657279 28 C 7.590282 4.070320 1.346331 4.037276 4.668804 29 C 7.835926 3.614001 2.350057 4.948442 5.139520 30 C 6.923989 2.343794 3.605867 4.797164 4.700763 31 C 5.610627 1.356952 4.059869 3.683418 3.672595 32 H 8.042924 6.912030 6.817580 4.792463 3.126637 33 H 6.810432 3.413758 5.071522 4.312556 2.133332 34 H 4.118735 4.772469 5.744967 0.977292 3.239727 35 H 2.847545 2.278037 6.220737 3.355054 4.117344 36 H 2.453638 7.246017 10.610096 6.049407 6.881885 37 H 4.423389 8.706397 11.363855 6.572719 7.289952 38 H 6.768911 10.780694 12.683221 7.976340 8.785518 39 H 7.115217 9.734287 9.769412 5.797224 7.455116 40 H 4.919302 7.364949 7.984190 3.631950 5.624758 41 H 6.569798 4.507247 2.584567 2.261078 3.778125 42 H 8.867529 4.502978 2.590885 5.991413 6.106863 43 H 7.360222 2.554600 4.506157 5.763608 5.426968 44 H 4.183785 2.295738 6.144391 3.359278 2.073745 45 H 3.538289 3.824624 6.766956 2.722053 2.044133 46 H 4.193673 4.642429 5.468622 2.623060 5.181057 47 H 3.433600 4.388196 6.569994 3.939740 5.961104 48 H 4.592890 3.472054 4.882119 3.366868 5.264953 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445802 6.432617 0.000000 9 N 9.149326 11.237367 7.628234 0.000000 10 C 1.317533 1.358382 5.739109 9.921219 0.000000 11 C 2.200627 1.319500 5.665811 11.311955 2.087752 12 C 2.439871 3.603095 3.364726 10.017437 3.477219 13 C 3.301303 4.419155 2.967141 9.999889 4.296955 14 C 4.615490 5.900659 2.476431 10.045378 5.733948 15 C 5.743537 6.938402 3.180563 10.374768 6.788719 16 C 4.729645 6.442592 1.300667 8.885578 5.999322 17 C 6.068881 8.068094 2.302819 7.749407 7.381020 18 C 5.264256 7.382534 1.381664 6.857068 6.567432 19 C 8.224973 10.370720 6.488141 1.157405 9.082168 20 C 5.637737 7.871349 2.467401 5.383580 6.859031 21 C 6.541309 8.786194 3.729549 4.825829 7.717222 22 C 7.255415 9.500463 4.874464 3.505107 8.323726 23 C 7.174431 9.384657 5.086545 2.591374 8.151794 24 C 6.358442 8.531397 4.254270 3.505655 7.340118 25 C 5.537625 7.736054 2.876124 4.827038 6.652852 26 C 4.023011 4.375546 4.426776 11.337382 4.657868 27 C 4.395467 4.489928 5.188275 11.514705 4.783521 28 C 5.476144 5.062859 6.534209 12.830035 5.627261 29 C 6.166183 5.513890 7.205030 13.913372 6.297160 30 C 5.907467 5.417155 6.681962 13.776656 6.201934 31 C 4.903041 4.865877 5.356563 12.553382 5.429972 32 H 2.098294 2.150995 6.361573 9.625231 1.081061 33 H 3.229553 2.145934 6.159748 12.257737 3.146797 34 H 3.250246 5.039390 1.919907 8.150988 4.393035 35 H 5.092202 6.131673 3.316638 10.936951 6.147867 36 H 6.943776 8.962636 3.345273 7.701458 8.240380 37 H 6.911978 9.107144 4.065517 5.629615 8.110950 38 H 8.083001 10.306149 5.830621 3.487293 9.118387 39 H 6.613946 8.678388 4.894425 3.488332 7.476808 40 H 5.132050 7.228506 2.532327 5.639996 6.226120 41 H 4.191016 4.563740 4.939639 10.716487 4.592864 42 H 7.111535 6.237779 8.277651 14.915637 7.120127 43 H 6.700912 6.082286 7.437737 14.683284 6.966996 44 H 3.266062 3.955203 4.073758 10.944577 4.121088 45 H 2.527292 4.182735 2.756293 9.189104 3.751290 46 H 5.641325 6.969585 3.005513 9.657261 6.671871 47 H 6.641896 7.926180 3.474318 10.554191 7.748351 48 H 6.090523 6.952421 4.187079 11.338839 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391015 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897815 3.918826 2.562555 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506938 2.481673 17 C 7.239216 4.809182 4.825260 3.916772 4.665019 18 C 6.686489 4.391031 4.274989 3.672850 4.350963 19 C 10.358547 8.947731 8.922375 8.919750 9.277914 20 C 7.391785 5.362253 5.284868 4.937151 5.489357 21 C 8.368568 6.395470 6.521924 6.142963 6.775327 22 C 9.241005 7.469355 7.586050 7.340181 7.892884 23 C 9.242415 7.658049 7.620110 7.538591 7.942892 24 C 8.367816 6.821712 6.596171 6.599908 6.886149 25 C 7.400123 5.630756 5.345076 5.240324 5.575289 26 C 3.313164 2.515603 1.525463 2.537328 2.997994 27 C 3.738900 3.583959 2.536365 3.621035 3.662653 28 C 4.396472 4.719066 3.806066 4.763653 4.651898 29 C 4.696321 5.076561 4.348408 5.118540 5.091849 30 C 4.359021 4.386290 3.844260 4.417082 4.634194 31 C 3.668924 3.103775 2.557280 3.122679 3.614920 32 H 3.131461 4.464035 5.221948 6.637961 7.639069 33 H 1.080374 2.860615 3.598076 4.874933 5.922492 34 H 4.402003 2.664058 1.930563 2.481860 3.077035 35 H 4.909908 2.738131 2.163833 1.091722 2.153309 36 H 8.162111 5.770320 5.884794 4.952559 5.661537 37 H 8.609058 6.547682 6.810591 6.305277 7.047589 38 H 10.072827 8.327304 8.545058 8.269004 8.869966 39 H 8.617841 7.278250 6.938128 7.076290 7.229236 40 H 6.859990 5.149735 4.633946 4.619285 4.804829 41 H 4.034822 3.830483 2.733433 3.865115 3.816596 42 H 5.526354 6.123514 5.431216 6.168413 6.054656 43 H 4.999492 5.062632 4.689744 5.088635 5.344957 44 H 2.720256 1.089659 2.184909 2.813073 4.225131 45 H 3.297629 1.089279 2.176735 2.737725 4.183441 46 H 6.079792 4.222639 2.784075 2.169349 1.091280 47 H 6.848224 4.710745 3.511995 2.171218 1.091845 48 H 5.884009 4.244479 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716510 1.399115 22 C 5.973060 4.402202 3.771729 2.451989 2.418993 23 C 6.320147 5.196332 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161039 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761903 10.288430 6.767351 27 C 4.877297 7.243257 6.561709 10.530335 7.377811 28 C 6.126835 8.530620 7.910373 11.865962 8.755128 29 C 6.576014 8.989333 8.553930 12.910056 9.549223 30 C 5.870149 8.219090 7.962902 12.722851 9.093089 31 C 4.531458 6.861647 6.611899 11.479236 7.764555 32 H 6.785717 7.984611 7.082778 8.880458 7.163842 33 H 5.739848 7.647296 7.230538 11.274178 8.085532 34 H 2.440572 4.189884 3.175285 7.094590 3.780698 35 H 2.120352 4.267126 4.331998 9.797954 5.703133 36 H 3.489485 1.079294 2.205146 6.597051 2.932778 37 H 4.820227 2.742033 2.723898 4.581611 2.158310 38 H 6.858795 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631903 2.673274 3.401501 40 H 3.784568 4.022159 2.686850 4.590148 2.148078 41 H 4.899745 7.145535 6.290538 9.775027 6.920299 42 H 7.639170 10.054602 9.629455 13.928015 10.619020 43 H 6.510928 8.775448 8.659523 13.611435 9.864675 44 H 3.387556 5.160643 5.010426 9.858847 6.122924 45 H 2.569593 3.956132 3.547227 8.105885 4.479201 46 H 2.769332 4.791465 4.198183 8.597359 5.102165 47 H 2.685132 4.464755 4.392191 9.447955 5.588135 48 H 3.436934 5.698757 5.407200 10.257750 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070833 9.025842 7.925232 6.718587 27 C 8.702354 9.609272 9.365983 8.151932 7.069593 28 C 10.082457 10.990685 10.724891 9.489887 8.430604 29 C 10.839065 11.846248 11.706690 10.527065 9.387252 30 C 10.316608 11.422697 11.445190 10.360505 9.133009 31 C 8.963093 10.091957 10.173931 9.140504 7.882363 32 H 7.932036 8.370578 8.093692 7.335712 6.839955 33 H 9.088264 10.046419 10.107032 9.216783 8.168278 34 H 5.105096 5.995794 5.839293 4.726796 3.539109 35 H 6.797050 8.065456 8.393849 7.543034 6.170830 36 H 2.929237 4.246298 5.260324 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263754 9.056426 8.681527 7.414568 6.433127 42 H 11.915778 12.912221 12.744280 11.544225 10.425866 43 H 11.040895 12.199066 12.305130 11.267120 10.007134 44 H 7.076820 8.229036 8.539988 7.771991 6.543495 45 H 5.409936 6.503119 6.797992 6.086283 4.904959 46 H 6.455283 7.444984 7.325308 6.172273 4.940614 47 H 6.782584 7.941465 8.097249 7.135675 5.821623 48 H 7.837334 8.942410 8.944931 7.838001 6.554861 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626321 5.613484 6.430405 7.190266 7.201243 33 H 3.165520 3.688699 4.093355 4.082892 3.605998 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762665 4.037391 4.989140 5.046239 4.094205 36 H 7.308990 8.318911 9.601048 10.029750 9.215686 37 H 8.331537 9.142540 10.508410 11.151102 10.504487 38 H 10.046125 10.630315 12.013478 12.839009 12.368974 39 H 8.149197 8.191942 9.477363 10.607111 10.581932 40 H 5.904993 6.139357 7.478312 8.484647 8.322844 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739914 3.987986 4.920363 4.975483 4.040184 45 H 3.461002 4.488553 5.708032 6.129184 5.423438 46 H 3.319641 3.649067 4.727847 5.433579 5.217389 47 H 4.007875 4.724282 5.633886 5.957073 5.405066 48 H 2.671967 3.194759 3.927378 4.236563 3.850386 31 32 33 34 35 31 C 0.000000 32 H 6.466840 0.000000 33 H 3.108910 4.161388 0.000000 34 H 4.434594 5.023634 4.981167 0.000000 35 H 2.827904 7.126655 4.780193 3.483847 0.000000 36 H 7.860912 8.795516 8.574458 5.230531 5.211482 37 H 9.129063 8.393136 9.261696 5.632877 6.806453 38 H 11.022809 9.123266 10.880956 7.017998 8.931550 39 H 9.437739 7.382256 9.493457 5.012839 8.081813 40 H 7.130767 6.479383 7.590670 2.756821 5.632940 41 H 3.363415 5.279293 4.251875 3.182749 4.521278 42 H 3.383811 7.968631 4.847240 6.933353 6.052415 43 H 2.132497 7.987029 4.103279 6.554115 4.562706 44 H 2.800021 5.158782 2.677963 3.644748 2.561297 45 H 4.098950 4.602353 3.784047 2.559305 3.028780 46 H 4.242227 7.415058 6.258983 2.653783 3.060115 47 H 4.428841 8.596131 6.840306 3.881960 2.514161 48 H 3.069506 7.887980 5.750319 3.754773 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708594 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950952 2.470218 0.000000 41 H 8.221484 8.815212 10.099829 7.351950 5.456931 42 H 11.091018 12.233357 13.910172 11.583263 9.503004 43 H 9.723183 11.144960 13.113472 11.541378 9.239346 44 H 6.056300 7.087374 9.032875 8.286870 6.107827 45 H 4.864596 5.513151 7.318950 6.656157 4.598771 46 H 5.799020 6.885476 8.468956 6.399537 4.061847 47 H 5.351722 6.963009 8.869585 7.555361 5.164383 48 H 6.691921 8.110865 9.929636 8.105648 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974590 4.513882 0.000000 45 H 4.571384 7.186944 6.069501 1.770132 0.000000 46 H 3.490850 6.387298 6.050752 4.763301 4.411550 47 H 4.893551 6.870185 5.983262 4.909135 4.829105 48 H 3.557946 5.131626 4.544967 4.417827 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724515 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512393801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000036 0.000017 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2978 2777. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000204 0.000000674 0.000000265 2 9 0.000000402 0.000001137 0.000000638 3 9 -0.000000268 0.000000372 -0.000000140 4 8 -0.000000035 -0.000000091 -0.000000130 5 7 0.000000862 -0.000000273 0.000000195 6 7 0.000000633 -0.000000420 0.000000377 7 7 0.000001102 -0.000000500 0.000000453 8 7 -0.000000394 0.000000210 -0.000000274 9 7 -0.000000414 -0.000002061 -0.000001111 10 6 0.000001045 -0.000000904 0.000000159 11 6 0.000000556 -0.000000068 0.000000767 12 6 0.000000573 0.000000159 0.000000299 13 6 -0.000000168 0.000000288 0.000000171 14 6 -0.000000105 0.000000898 0.000000174 15 6 -0.000000752 0.000000776 -0.000000037 16 6 0.000000222 0.000000257 0.000000131 17 6 -0.000000082 0.000000247 -0.000000037 18 6 -0.000000178 -0.000000132 0.000000026 19 6 -0.000000655 -0.000001741 -0.000001087 20 6 -0.000000251 -0.000000490 -0.000000427 21 6 -0.000000078 -0.000000797 -0.000000220 22 6 -0.000000132 -0.000001079 -0.000000601 23 6 -0.000000231 -0.000001350 -0.000000756 24 6 -0.000000534 -0.000001178 -0.000000637 25 6 -0.000000326 -0.000000751 -0.000000561 26 6 0.000000038 0.000000586 0.000000231 27 6 -0.000000115 0.000000343 0.000000072 28 6 -0.000000346 0.000000640 0.000000210 29 6 0.000000028 0.000000963 0.000000290 30 6 0.000000156 0.000001128 0.000000596 31 6 0.000000142 0.000000969 0.000000444 32 1 0.000001028 -0.000001144 0.000000182 33 1 0.000000961 0.000000216 0.000000678 34 1 -0.000000133 -0.000000167 -0.000000147 35 1 -0.000000021 0.000000957 0.000000404 36 1 -0.000000057 0.000000294 0.000000068 37 1 0.000000073 -0.000000508 -0.000000126 38 1 -0.000000072 -0.000001210 -0.000000517 39 1 -0.000000638 -0.000001330 -0.000000962 40 1 -0.000000499 -0.000000635 -0.000000572 41 1 -0.000000311 0.000000090 -0.000000172 42 1 -0.000000067 0.000001106 0.000000409 43 1 0.000000271 0.000001435 0.000000741 44 1 0.000000625 0.000000456 0.000000535 45 1 0.000000457 0.000000057 0.000000359 46 1 -0.000000728 0.000000547 -0.000000252 47 1 -0.000000734 0.000001036 -0.000000084 48 1 -0.000000646 0.000000987 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000059 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= -9.09D-12 DEPred=-2.49D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.49675680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93231 -0.00000 0.00000 -0.00000 -0.00000 2.93231 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 -0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 -0.00000 -0.00000 3.11345 D3 0.00683 0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27113 0.00000 0.00000 -0.00002 -0.00002 1.27111 D6 -0.83631 0.00000 0.00000 -0.00002 -0.00002 -0.83632 D7 -2.93513 -0.00000 0.00000 -0.00002 -0.00002 -2.93515 D8 0.00094 -0.00000 0.00000 -0.00001 -0.00001 0.00094 D9 3.11825 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00001 0.00001 -0.00149 D11 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03453 0.00000 0.00000 -0.00000 -0.00000 0.03452 D14 -1.55922 0.00000 0.00000 0.00002 0.00002 -1.55920 D15 2.58162 0.00000 0.00000 0.00003 0.00003 2.58164 D16 0.54199 0.00000 0.00000 0.00003 0.00003 0.54202 D17 1.55270 0.00000 0.00000 0.00003 0.00003 1.55273 D18 -0.58965 0.00000 0.00000 0.00003 0.00003 -0.58962 D19 -2.62927 0.00000 0.00000 0.00003 0.00003 -2.62924 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D26 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 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3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.377954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926414 6.673669 2 9 0 -1.989180 10.819265 2.821696 3 9 0 2.367807 9.375952 -0.054689 4 8 0 1.084456 8.418366 4.470077 5 7 0 1.125838 11.197548 5.089223 6 7 0 2.143372 10.918518 5.935403 7 7 0 2.702019 12.623216 4.566714 8 7 0 -0.492369 7.381518 6.489990 9 7 0 3.769351 4.254710 11.990060 10 6 0 3.060324 11.796698 5.583419 11 6 0 1.480095 12.213176 4.284136 12 6 0 -0.101805 10.427948 5.115953 13 6 0 -0.055074 9.191350 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369029 7.117981 3.443992 16 6 0 -1.478382 7.879588 5.803377 17 6 0 -2.193871 7.228635 8.034170 18 6 0 -0.874555 7.012707 7.765493 19 6 0 2.985411 4.722499 11.278585 20 6 0 0.121003 6.429783 8.682259 21 6 0 -0.114489 6.371295 10.060172 22 6 0 0.818202 5.809989 10.914140 23 6 0 2.013891 5.301829 10.397227 24 6 0 2.264423 5.361870 9.023749 25 6 0 1.322478 5.922353 8.177966 26 6 0 0.069885 9.649341 2.730046 27 6 0 1.179051 9.294854 1.966307 28 6 0 1.283539 9.734257 0.658466 29 6 0 0.320780 10.524761 0.057938 30 6 0 -0.791017 10.885650 0.808399 31 6 0 -0.892830 10.445734 2.114724 32 1 0 4.018919 11.848084 6.080558 33 1 0 0.824947 12.618504 3.526707 34 1 0 0.912618 7.973312 5.323012 35 1 0 -2.207694 8.974845 4.140726 36 1 0 -2.744140 7.002833 8.934776 37 1 0 -1.027589 6.782038 10.475289 38 1 0 0.628854 5.770757 11.980387 39 1 0 3.191702 4.967699 8.624585 40 1 0 1.511245 5.963536 7.112519 41 1 0 1.954037 8.677380 2.399038 42 1 0 0.441163 10.847259 -0.969011 43 1 0 -1.579460 11.502624 0.394531 44 1 0 -0.929752 11.081033 4.841469 45 1 0 -0.239942 10.104683 6.146946 46 1 0 -0.486933 6.499187 3.616890 47 1 0 -2.260040 6.514189 3.627458 48 1 0 -1.377318 7.427943 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799737 0.000000 5 N 5.482061 3.871449 5.596474 2.847613 0.000000 6 N 5.977212 5.175231 6.189595 3.085327 1.352499 7 N 7.665691 5.320402 5.658072 4.506285 2.188582 8 N 2.551362 5.245468 7.415605 2.764322 4.375251 9 N 9.342021 12.661476 13.163109 9.005268 10.139660 10 C 7.254664 5.837806 6.174775 4.068994 2.084573 11 C 6.630353 4.014672 5.259589 3.819906 1.343563 12 C 4.117907 2.996486 5.825909 2.421320 1.449174 13 C 4.045202 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994433 5.875228 2.438847 3.849290 15 C 3.697763 3.804123 5.594922 2.960311 5.057076 16 C 1.734566 4.218180 7.165837 2.938725 4.277948 17 C 1.718386 6.332804 9.531501 4.986546 5.953608 18 C 2.540037 6.338250 8.789374 4.083303 5.355081 19 C 8.187407 11.551455 12.266995 7.976769 9.148359 20 C 3.984808 7.620146 9.490116 4.756593 6.054022 21 C 4.699680 8.700256 10.839750 6.072654 7.038570 22 C 6.072287 9.922797 11.637551 6.957045 7.940409 23 C 6.758193 10.190945 11.223470 6.760751 7.982671 24 C 6.291556 9.292027 9.926811 5.609850 7.129657 25 C 4.977352 7.977246 8.988696 4.476067 6.116100 26 C 5.273593 2.369995 3.620765 2.360584 3.012921 27 C 6.427572 3.618454 2.346091 2.654438 3.657277 28 C 7.590285 4.070319 1.346332 4.037274 4.668800 29 C 7.835932 3.614001 2.350057 4.948441 5.139512 30 C 6.923998 2.343793 3.605867 4.797163 4.700752 31 C 5.610638 1.356952 4.059869 3.683418 3.672586 32 H 8.042970 6.912012 6.817540 4.792461 3.126637 33 H 6.810444 3.413740 5.071583 4.312592 2.133332 34 H 4.118745 4.772470 5.744967 0.977292 3.239725 35 H 2.847546 2.278042 6.220740 3.355054 4.117340 36 H 2.453638 7.246025 10.610098 6.049414 6.881907 37 H 4.423387 8.706397 11.363870 6.572737 7.289972 38 H 6.768909 10.780685 12.683235 7.976350 8.785510 39 H 7.115221 9.734264 9.769406 5.797200 7.455038 40 H 4.919307 7.364934 7.984181 3.631920 5.624691 41 H 6.569800 4.507247 2.584567 2.261076 3.778128 42 H 8.867534 4.502978 2.590885 5.991412 6.106855 43 H 7.360232 2.554600 4.506157 5.763608 5.426955 44 H 4.183809 2.295734 6.144393 3.359279 2.073743 45 H 3.538323 3.824625 6.766955 2.722054 2.044135 46 H 4.193653 4.642430 5.468621 2.623060 5.181061 47 H 3.433566 4.388200 6.569998 3.939740 5.961106 48 H 4.592870 3.472056 4.882125 3.366872 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432612 0.000000 9 N 9.149263 11.237311 7.628235 0.000000 10 C 1.317533 1.358382 5.739103 9.921157 0.000000 11 C 2.200627 1.319500 5.665803 11.311902 2.087752 12 C 2.439873 3.603095 3.364707 10.017389 3.477220 13 C 3.301296 4.419162 2.967134 9.999872 4.296952 14 C 4.615489 5.900661 2.476434 10.045381 5.733948 15 C 5.743533 6.938411 3.180579 10.374803 6.788719 16 C 4.729655 6.442600 1.300666 8.885578 5.999332 17 C 6.068915 8.068115 2.302819 7.749408 7.381053 18 C 5.264264 7.382539 1.381664 6.857068 6.567442 19 C 8.224918 10.370673 6.488142 1.157405 9.082116 20 C 5.637725 7.871338 2.467401 5.383580 6.859023 21 C 6.541322 8.786200 3.729550 4.825828 7.717238 22 C 7.255409 9.500455 4.874465 3.505107 8.323724 23 C 7.174387 9.384620 5.086546 2.591374 8.151754 24 C 6.358370 8.531342 4.254270 3.505655 7.340051 25 C 5.537564 7.736009 2.876125 4.827037 6.652797 26 C 4.022993 4.375546 4.426774 11.337369 4.657853 27 C 4.395443 4.489937 5.188275 11.514700 4.783503 28 C 5.476116 5.062861 6.534210 12.830032 5.627236 29 C 6.166156 5.513880 7.205031 13.913365 6.297131 30 C 5.907444 5.417137 6.681961 13.776642 6.201907 31 C 4.903023 4.865863 5.356561 12.553365 5.429951 32 H 2.098294 2.150995 6.361569 9.625166 1.081061 33 H 3.229553 2.145934 6.159739 12.257688 3.146797 34 H 3.250233 5.039400 1.919907 8.150979 4.393032 35 H 5.092200 6.131668 3.316635 10.936946 6.147863 36 H 6.943817 8.962662 3.345273 7.701461 8.240421 37 H 6.912020 9.107173 4.065519 5.629614 8.110995 38 H 8.083009 10.306151 5.830622 3.487294 9.118400 39 H 6.613844 8.678309 4.894425 3.488332 7.476709 40 H 5.131962 7.228444 2.532328 5.639995 6.226040 41 H 4.190994 4.563761 4.939640 10.716487 4.592853 42 H 7.111506 6.237767 8.277652 14.915631 7.120096 43 H 6.700890 6.082261 7.437735 14.683268 6.966967 44 H 3.266067 3.955196 4.073737 10.944524 4.121088 45 H 2.527304 4.182735 2.756270 9.189047 3.751297 46 H 5.641320 6.969599 3.005535 9.657309 6.671873 47 H 6.641895 7.926187 3.474336 10.554237 7.748352 48 H 6.090516 6.952429 4.187093 11.338876 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897827 3.918826 2.562556 1.535152 0.000000 16 C 5.462661 2.976854 2.526393 1.506939 2.481672 17 C 7.239228 4.809193 4.825265 3.916772 4.665012 18 C 6.686486 4.391023 4.274988 3.672852 4.350972 19 C 10.358500 8.947687 8.922360 8.919753 9.277948 20 C 7.391769 5.362230 5.284862 4.937154 5.489376 21 C 8.368564 6.395459 6.521924 6.142966 6.775341 22 C 9.240988 7.469333 7.586047 7.340184 7.892904 23 C 9.242377 7.658010 7.620098 7.538595 7.942923 24 C 8.367765 6.821661 6.596152 6.599912 6.886188 25 C 7.400081 5.630710 5.345058 5.240328 5.575324 26 C 3.313176 2.515603 1.525463 2.537329 2.997996 27 C 3.738925 3.583959 2.536365 3.621036 3.662655 28 C 4.396494 4.719065 3.806066 4.763654 4.651901 29 C 4.696329 5.076560 4.348409 5.118542 5.091853 30 C 4.359017 4.386288 3.844260 4.417085 4.634197 31 C 3.668920 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221942 6.637960 7.639066 33 H 1.080374 2.860613 3.598096 4.874940 5.922511 34 H 4.402016 2.664051 1.930563 2.481866 3.077047 35 H 4.909902 2.738128 2.163833 1.091723 2.153310 36 H 8.162125 5.770334 5.884800 4.952558 5.661528 37 H 8.609071 6.547688 6.810600 6.305279 7.047593 38 H 10.072817 8.327289 8.545057 8.269006 8.869982 39 H 8.617774 7.278187 6.938102 7.076294 7.229282 40 H 6.859936 5.149678 4.633920 4.619291 4.804873 41 H 4.034857 3.830483 2.733433 3.865115 3.816598 42 H 5.526361 6.123513 5.431217 6.168415 6.054660 43 H 4.999479 5.062630 4.689744 5.088638 5.344960 44 H 2.720245 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737725 4.183442 46 H 6.079810 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254449 5.761903 10.288420 6.767348 27 C 4.877297 7.243260 6.561711 10.530332 7.377812 28 C 6.126836 8.530623 7.910376 11.865961 8.755130 29 C 6.576016 8.989337 8.553932 12.910051 9.549223 30 C 5.870152 8.219095 7.962903 12.722839 9.093086 31 C 4.531461 6.861652 6.611899 11.479222 7.764550 32 H 6.785728 7.984652 7.082793 8.880404 7.163839 33 H 5.739850 7.647298 7.230531 11.274135 8.085513 34 H 2.440577 4.189891 3.175289 7.094583 3.780698 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742030 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899744 7.145538 6.290541 9.775029 6.920302 42 H 7.639172 10.054606 9.629458 13.928011 10.619021 43 H 6.510931 8.775452 8.659523 13.611421 9.864671 44 H 3.387553 5.160649 5.010413 9.858799 6.122898 45 H 2.569596 3.956147 3.547216 8.105833 4.479172 46 H 2.769332 4.791460 4.198197 8.597405 5.102192 47 H 2.685130 4.464741 4.392200 9.447998 5.588157 48 H 3.436934 5.698750 5.407208 10.257785 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070832 9.025833 7.925219 6.718575 27 C 8.702361 9.609277 9.365981 8.151925 7.069585 28 C 10.082464 10.990690 10.724891 9.489882 8.430599 29 C 10.839069 11.846249 11.706687 10.527058 9.387247 30 C 10.316608 11.422694 11.445182 10.360494 9.133000 31 C 8.963092 10.091952 10.173920 9.140489 7.882352 32 H 7.932062 8.370585 8.093653 7.335639 6.839898 33 H 9.088252 10.046397 10.106996 9.216740 8.168242 34 H 5.105104 5.995798 5.839287 4.726781 3.539092 35 H 6.797045 8.065451 8.393845 7.543032 6.170828 36 H 2.929235 4.246297 5.260326 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056435 8.681529 7.414563 6.433121 42 H 11.915783 12.912224 12.744278 11.544220 10.425862 43 H 11.040892 12.199060 12.305119 11.267107 10.007124 44 H 7.076803 8.229009 8.539946 7.771939 6.543449 45 H 5.409922 6.503092 6.797945 6.086223 4.904903 46 H 6.455304 7.445014 7.325350 6.172323 4.940659 47 H 6.782596 7.941487 8.097288 7.135724 5.821668 48 H 7.837348 8.942430 8.944962 7.838039 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626301 5.613456 6.430369 7.190227 7.201210 33 H 3.165552 3.688752 4.093409 4.082929 3.606013 34 H 3.200429 3.617309 4.999650 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094210 36 H 7.308995 8.318915 9.601051 10.029754 9.215691 37 H 8.331546 9.142553 10.508422 11.151111 10.504493 38 H 10.046126 10.630323 12.013486 12.839012 12.368972 39 H 8.149177 8.191928 9.477352 10.607099 10.581916 40 H 5.904976 6.139342 7.478301 8.484638 8.322833 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920364 4.975484 4.040183 45 H 3.461002 4.488552 5.708031 6.129184 5.423438 46 H 3.319640 3.649066 4.727846 5.433579 5.217389 47 H 4.007877 4.724285 5.633890 5.957079 5.405072 48 H 2.671971 3.194764 3.927384 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466815 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434595 5.023628 4.981186 0.000000 35 H 2.827908 7.126651 4.780186 3.483851 0.000000 36 H 7.860918 8.795566 8.574459 5.230539 5.211480 37 H 9.129068 8.393195 9.261696 5.632894 6.806448 38 H 11.022805 9.123290 10.880937 7.018006 8.931543 39 H 9.437720 7.382144 9.493403 5.012815 8.081812 40 H 7.130752 6.479296 7.590629 2.756789 5.632942 41 H 3.363415 5.279270 4.251934 3.182749 4.521279 42 H 3.383811 7.968588 4.847276 6.933354 6.052420 43 H 2.132497 7.986995 4.103278 6.554116 4.562710 44 H 2.800019 5.158784 2.677945 3.644742 2.561289 45 H 4.098950 4.602364 3.784037 2.559297 3.028778 46 H 4.242227 7.415056 6.259010 2.653797 3.060115 47 H 4.428846 8.596131 6.840319 3.881972 2.514163 48 H 3.069510 7.887973 5.750344 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708592 2.455974 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221487 8.815228 10.099842 7.351937 5.456915 42 H 11.091021 12.233366 13.910176 11.583253 9.502996 43 H 9.723189 11.144962 13.113467 11.541361 9.239335 44 H 6.056309 7.087373 9.032853 8.286808 6.107774 45 H 4.864614 5.513158 7.318931 6.656085 4.598704 46 H 5.799013 6.885488 8.468982 6.399595 4.061903 47 H 5.351705 6.963007 8.869601 7.555422 5.164441 48 H 6.691912 8.110870 9.929652 8.105693 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478756 5.974591 4.513881 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490849 6.387298 6.050752 4.763297 4.411551 47 H 4.893553 6.870191 5.983268 4.909130 4.829106 48 H 3.557952 5.131632 4.544971 4.417823 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515578898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000033 -0.000016 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3515 3437. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 0.000000740 0.000000239 2 9 0.000000229 0.000001126 0.000000717 3 9 -0.000000397 0.000000430 -0.000000055 4 8 -0.000000298 -0.000000037 -0.000000010 5 7 0.000000394 -0.000000155 0.000000695 6 7 0.000000947 -0.000000705 0.000000185 7 7 0.000001122 -0.000000500 0.000000555 8 7 -0.000000073 -0.000000039 -0.000000176 9 7 -0.000000406 -0.000002228 -0.000001030 10 6 0.000000733 -0.000000649 0.000000326 11 6 0.000001276 -0.000000103 0.000000103 12 6 0.000000238 0.000000136 0.000000458 13 6 0.000000311 0.000000434 0.000000076 14 6 -0.000000192 0.000000436 0.000000189 15 6 -0.000000502 0.000000863 -0.000000113 16 6 -0.000000523 0.000000673 -0.000000105 17 6 -0.000000052 0.000000274 0.000000097 18 6 -0.000000303 -0.000000121 0.000000125 19 6 -0.000000527 -0.000001596 -0.000001140 20 6 -0.000000173 -0.000000507 -0.000000400 21 6 -0.000000056 -0.000000620 -0.000000332 22 6 -0.000000042 -0.000001149 -0.000000495 23 6 -0.000000430 -0.000001362 -0.000000611 24 6 -0.000000478 -0.000001183 -0.000000773 25 6 -0.000000489 -0.000000781 -0.000000563 26 6 -0.000000004 0.000000547 0.000000187 27 6 -0.000000363 0.000000476 0.000000135 28 6 -0.000000060 0.000000519 0.000000083 29 6 -0.000000075 0.000000970 0.000000355 30 6 0.000000065 0.000001169 0.000000527 31 6 0.000000478 0.000000715 0.000000507 32 1 0.000000914 -0.000001117 0.000000187 33 1 0.000000897 0.000000164 0.000000615 34 1 -0.000000156 -0.000000059 -0.000000252 35 1 0.000000007 0.000000907 0.000000345 36 1 -0.000000033 0.000000215 0.000000079 37 1 0.000000041 -0.000000464 -0.000000177 38 1 -0.000000037 -0.000001209 -0.000000578 39 1 -0.000000676 -0.000001400 -0.000000944 40 1 -0.000000564 -0.000000641 -0.000000602 41 1 -0.000000278 0.000000114 -0.000000157 42 1 -0.000000049 0.000001107 0.000000371 43 1 0.000000258 0.000001421 0.000000709 44 1 0.000000706 0.000000457 0.000000667 45 1 0.000000574 0.000000070 0.000000294 46 1 -0.000000818 0.000000579 -0.000000286 47 1 -0.000000761 0.000001063 -0.000000066 48 1 -0.000000634 0.000001022 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000093 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= 7.73D-12 DEPred=-2.38D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.23304594D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31416 0.68584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 0.00000 -0.00000 0.00000 2.93231 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 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 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.112668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926437 6.673678 2 9 0 -1.989191 10.819252 2.821685 3 9 0 2.367816 9.375960 -0.054682 4 8 0 1.084458 8.418383 4.470085 5 7 0 1.125827 11.197558 5.089225 6 7 0 2.143345 10.918543 5.935428 7 7 0 2.702019 12.623214 4.566717 8 7 0 -0.492367 7.381517 6.489989 9 7 0 3.769347 4.254678 11.990046 10 6 0 3.060304 11.796716 5.583444 11 6 0 1.480100 12.213169 4.284124 12 6 0 -0.101817 10.427959 5.115949 13 6 0 -0.055075 9.191357 4.179760 14 6 0 -1.351209 8.339297 4.373916 15 6 0 -1.369013 7.117975 3.443998 16 6 0 -1.478380 7.879593 5.803378 17 6 0 -2.193863 7.228657 8.034178 18 6 0 -0.874551 7.012715 7.765495 19 6 0 2.985409 4.722475 11.278573 20 6 0 0.121006 6.429783 8.682258 21 6 0 -0.114474 6.371314 10.060174 22 6 0 0.818216 5.810000 10.914139 23 6 0 2.013890 5.301813 10.397218 24 6 0 2.264410 5.361837 9.023738 25 6 0 1.322467 5.922328 8.177958 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179055 9.294861 1.966311 28 6 0 1.283543 9.734260 0.658468 29 6 0 0.320780 10.524754 0.057935 30 6 0 -0.791022 10.885638 0.808391 31 6 0 -0.892835 10.445726 2.114717 32 1 0 4.018890 11.848110 6.080600 33 1 0 0.824967 12.618483 3.526675 34 1 0 0.912618 7.973324 5.323017 35 1 0 -2.207694 8.974837 4.140720 36 1 0 -2.744129 7.002862 8.934788 37 1 0 -1.027563 6.782077 10.475295 38 1 0 0.628877 5.770781 11.980388 39 1 0 3.191678 4.967645 8.624569 40 1 0 1.511223 5.963497 7.112509 41 1 0 1.954043 8.677394 2.399046 42 1 0 0.441163 10.847249 -0.969015 43 1 0 -1.579468 11.502605 0.394518 44 1 0 -0.929763 11.081041 4.841458 45 1 0 -0.239959 10.104696 6.146942 46 1 0 -0.486915 6.499188 3.616902 47 1 0 -2.260022 6.514178 3.627462 48 1 0 -1.377300 7.427934 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482041 3.871458 5.596475 2.847606 0.000000 6 N 5.977182 5.175240 6.189618 3.085332 1.352499 7 N 7.665671 5.320419 5.658063 4.506267 2.188582 8 N 2.551362 5.245470 7.415603 2.764323 4.375256 9 N 9.342020 12.661486 13.163104 9.005269 10.139680 10 C 7.254636 5.837820 6.174793 4.068989 2.084573 11 C 6.630340 4.014687 5.259566 3.819885 1.343563 12 C 4.117890 2.996487 5.825909 2.421318 1.449174 13 C 4.045195 2.869706 4.882108 1.407236 2.499300 14 C 2.847116 2.994432 5.875228 2.438848 3.849290 15 C 3.697776 3.804122 5.594922 2.960310 5.057074 16 C 1.734565 4.218177 7.165836 2.938725 4.277944 17 C 1.718386 6.332799 9.531500 4.986542 5.953593 18 C 2.540037 6.338250 8.789371 4.083301 5.355077 19 C 8.187407 11.551463 12.266990 7.976770 9.148376 20 C 3.984808 7.620150 9.490113 4.756592 6.054026 21 C 4.699681 8.700255 10.839741 6.072646 7.038559 22 C 6.072287 9.922800 11.637542 6.957038 7.940405 23 C 6.758193 10.190952 11.223465 6.760752 7.982685 24 C 6.291555 9.292038 9.926812 5.609859 7.129685 25 C 4.977350 7.977255 8.988698 4.476077 6.116126 26 C 5.273588 2.369995 3.620765 2.360584 3.012924 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037275 4.668803 29 C 7.835929 3.614001 2.350057 4.948441 5.139518 30 C 6.923994 2.343793 3.605867 4.797163 4.700760 31 C 5.610632 1.356952 4.059869 3.683418 3.672593 32 H 8.042938 6.912026 6.817570 4.792460 3.126637 33 H 6.810440 3.413755 5.071534 4.312563 2.133332 34 H 4.118740 4.772470 5.744967 0.977292 3.239723 35 H 2.847545 2.278040 6.220739 3.355054 4.117343 36 H 2.453638 7.246019 10.610097 6.049409 6.881889 37 H 4.423389 8.706392 11.363857 6.572722 7.289946 38 H 6.768911 10.780685 12.683222 7.976340 8.785499 39 H 7.115219 9.734278 9.769411 5.797215 7.455080 40 H 4.919304 7.364946 7.984189 3.631941 5.624732 41 H 6.569799 4.507247 2.584567 2.261077 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106861 43 H 7.360227 2.554600 4.506157 5.763608 5.426965 44 H 4.183797 2.295736 6.144389 3.359279 2.073744 45 H 3.538300 3.824622 6.766956 2.722055 2.044134 46 H 4.193665 4.642430 5.468623 2.623060 5.181057 47 H 3.433587 4.388199 6.569997 3.939740 5.961104 48 H 4.592882 3.472056 4.882123 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432609 0.000000 9 N 9.149282 11.237322 7.628234 0.000000 10 C 1.317533 1.358382 5.739101 9.921170 0.000000 11 C 2.200627 1.319500 5.665804 11.311917 2.087752 12 C 2.439871 3.603095 3.364717 10.017411 3.477220 13 C 3.301302 4.419156 2.967137 9.999879 4.296954 14 C 4.615489 5.900659 2.476432 10.045379 5.733947 15 C 5.743536 6.938404 3.180570 10.374784 6.788718 16 C 4.729646 6.442593 1.300667 8.885578 5.999323 17 C 6.068887 8.068097 2.302819 7.749407 7.381025 18 C 5.264250 7.382529 1.381664 6.857067 6.567427 19 C 8.224934 10.370680 6.488141 1.157405 9.082125 20 C 5.637721 7.871333 2.467401 5.383580 6.859015 21 C 6.541297 8.786180 3.729549 4.825828 7.717209 22 C 7.255394 9.500440 4.874464 3.505107 8.323703 23 C 7.174398 9.384625 5.086545 2.591374 8.151758 24 C 6.358404 8.531362 4.254270 3.505655 7.340078 25 C 5.537594 7.736026 2.876125 4.827037 6.652820 26 C 4.023007 4.375546 4.426775 11.337373 4.657865 27 C 4.395462 4.489929 5.188275 11.514700 4.783516 28 C 5.476138 5.062858 6.534209 12.830031 5.627254 29 C 6.166177 5.513887 7.205031 13.913365 6.297153 30 C 5.907462 5.417150 6.681962 13.776647 6.201928 31 C 4.903037 4.865874 5.356562 12.553371 5.429967 32 H 2.098294 2.150995 6.361564 9.625177 1.081061 33 H 3.229553 2.145934 6.159741 12.257702 3.146797 34 H 3.250239 5.039387 1.919907 8.150981 4.393029 35 H 5.092201 6.131673 3.316637 10.936948 6.147866 36 H 6.943783 8.962641 3.345273 7.701460 8.240387 37 H 6.911975 9.107138 4.065517 5.629614 8.110947 38 H 8.082982 10.306127 5.830620 3.487293 9.118367 39 H 6.613899 8.678344 4.894425 3.488332 7.476758 40 H 5.132015 7.228477 2.532329 5.639996 6.226085 41 H 4.191012 4.563744 4.939639 10.716484 4.592861 42 H 7.111529 6.237775 8.277652 14.915631 7.120119 43 H 6.700907 6.082280 7.437736 14.683274 6.966989 44 H 3.266064 3.955202 4.073751 10.944550 4.121088 45 H 2.527295 4.182735 2.756283 9.189075 3.751292 46 H 5.641323 6.969587 3.005522 9.657283 6.671870 47 H 6.641895 7.926182 3.474326 10.554214 7.748350 48 H 6.090522 6.952424 4.187085 11.338856 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506938 2.481673 17 C 7.239218 4.809184 4.825261 3.916772 4.665017 18 C 6.686483 4.391026 4.274988 3.672851 4.350967 19 C 10.358513 8.947707 8.922366 8.919751 9.277930 20 C 7.391771 5.362240 5.284864 4.937152 5.489366 21 C 8.368554 6.395459 6.521920 6.142964 6.775335 22 C 9.240983 7.469339 7.586045 7.340182 7.892894 23 C 9.242386 7.658028 7.620103 7.538592 7.942906 24 C 8.367786 6.821689 6.596163 6.599910 6.886167 25 C 7.400100 5.630737 5.345069 5.240326 5.575304 26 C 3.313167 2.515603 1.525463 2.537329 2.997995 27 C 3.738905 3.583959 2.536365 3.621036 3.662654 28 C 4.396477 4.719065 3.806066 4.763654 4.651900 29 C 4.696322 5.076560 4.348408 5.118541 5.091852 30 C 4.359020 4.386288 3.844260 4.417084 4.634197 31 C 3.668924 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637960 7.639067 33 H 1.080374 2.860615 3.598081 4.874936 5.922497 34 H 4.402003 2.664055 1.930563 2.481863 3.077040 35 H 4.909907 2.738130 2.163833 1.091722 2.153310 36 H 8.162113 5.770324 5.884795 4.952559 5.661535 37 H 8.609050 6.547676 6.810589 6.305276 7.047593 38 H 10.072806 8.327289 8.545052 8.269004 8.869975 39 H 8.617806 7.278225 6.938118 7.076292 7.229256 40 H 6.859966 5.149716 4.633939 4.619289 4.804847 41 H 4.034830 3.830483 2.733433 3.865115 3.816597 42 H 5.526355 6.123513 5.431217 6.168414 6.054660 43 H 4.999489 5.062630 4.689744 5.088637 5.344960 44 H 2.720253 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737724 4.183441 46 H 6.079796 4.222639 2.784075 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884014 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027137 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288423 6.767349 27 C 4.877297 7.243258 6.561709 10.530330 7.377810 28 C 6.126835 8.530621 7.910374 11.865959 8.755128 29 C 6.576015 8.989335 8.553930 12.910051 9.549222 30 C 5.870151 8.219092 7.962902 12.722843 9.093086 31 C 4.531459 6.861649 6.611898 11.479227 7.764552 32 H 6.785717 7.984618 7.082774 8.880411 7.163825 33 H 5.739849 7.647297 7.230533 11.274147 8.085518 34 H 2.440575 4.189886 3.175286 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401501 40 H 3.784570 4.022160 2.686851 4.590148 2.148079 41 H 4.899744 7.145536 6.290539 9.775025 6.920299 42 H 7.639172 10.054604 9.629456 13.928010 10.619020 43 H 6.510930 8.775450 8.659523 13.611426 9.864673 44 H 3.387557 5.160646 5.010421 9.858823 6.122913 45 H 2.569593 3.956135 3.547220 8.105859 4.479186 46 H 2.769332 4.791464 4.198190 8.597380 5.102178 47 H 2.685132 4.464751 4.392196 9.447976 5.588146 48 H 3.436934 5.698755 5.407204 10.257766 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031827 9.070829 9.025836 7.925226 6.718583 27 C 8.702354 9.609271 9.365980 8.151929 7.069590 28 C 10.082457 10.990684 10.724889 9.489885 8.430603 29 C 10.839064 11.846245 11.706687 10.527062 9.387251 30 C 10.316605 11.422692 11.445184 10.360501 9.133006 31 C 8.963089 10.091951 10.173923 9.140498 7.882359 32 H 7.932024 8.370555 8.093653 7.335666 6.839920 33 H 9.088250 10.046398 10.107006 9.216758 8.168258 34 H 5.105096 5.995792 5.839288 4.726789 3.539103 35 H 6.797046 8.065453 8.393846 7.543033 6.170830 36 H 2.929238 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263755 9.056427 8.681526 7.414566 6.433126 42 H 11.915777 12.912219 12.744277 11.544223 10.425865 43 H 11.040890 12.199060 12.305123 11.267115 10.007130 44 H 7.076809 8.229019 8.539967 7.771969 6.543477 45 H 5.409924 6.503101 6.797968 6.086258 4.904937 46 H 6.455294 7.444999 7.325327 6.172295 4.940634 47 H 6.782593 7.941478 8.097268 7.135697 5.821643 48 H 7.837341 8.942420 8.944946 7.838018 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626317 5.613477 6.430396 7.190256 7.201235 33 H 3.165528 3.688710 4.093366 4.082899 3.606000 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308992 8.318912 9.601050 10.029751 9.215688 37 H 8.331536 9.142541 10.508410 11.151101 10.504485 38 H 10.046120 10.630313 12.013476 12.839005 12.368968 39 H 8.149190 8.191938 9.477360 10.607108 10.581927 40 H 5.904989 6.139354 7.478311 8.484647 8.322842 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975480 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649067 4.727848 5.433581 5.217390 47 H 4.007876 4.724284 5.633889 5.957078 5.405070 48 H 2.671969 3.194762 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466834 0.000000 33 H 3.108913 4.161388 0.000000 34 H 4.434594 5.023627 4.981168 0.000000 35 H 2.827907 7.126653 4.780193 3.483849 0.000000 36 H 7.860914 8.795524 8.574458 5.230534 5.211481 37 H 9.129060 8.393135 9.261686 5.632880 6.806449 38 H 11.022802 9.123245 10.880934 7.017997 8.931545 39 H 9.437732 7.382198 9.493428 5.012830 8.081813 40 H 7.130764 6.479344 7.590652 2.756812 5.632943 41 H 3.363415 5.279287 4.251887 3.182749 4.521278 42 H 3.383811 7.968621 4.847247 6.933353 6.052418 43 H 2.132497 7.987022 4.103279 6.554115 4.562708 44 H 2.800018 5.158783 2.677958 3.644746 2.561296 45 H 4.098949 4.602356 3.784044 2.559303 3.028778 46 H 4.242228 7.415056 6.258990 2.653790 3.060115 47 H 4.428845 8.596130 6.840311 3.881966 2.514162 48 H 3.069509 7.887979 5.750327 3.754779 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292300 4.950951 2.470218 0.000000 41 H 8.221485 8.815214 10.099830 7.351946 5.456927 42 H 11.091020 12.233357 13.910168 11.583261 9.503004 43 H 9.723185 11.144956 13.113465 11.541372 9.239345 44 H 6.056304 7.087367 9.032858 8.286846 6.107810 45 H 4.864600 5.513144 7.318933 6.656129 4.598748 46 H 5.799019 6.885484 8.468970 6.399562 4.061870 47 H 5.351718 6.963013 8.869596 7.555387 5.164406 48 H 6.691919 8.110868 9.929645 8.105668 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763300 4.411551 47 H 4.893552 6.870190 5.983267 4.909135 4.829105 48 H 3.557949 5.131631 4.544971 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517205123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000012 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 3024 2998. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000077 0.000000695 0.000000306 2 9 0.000000402 0.000001098 0.000000650 3 9 -0.000000322 0.000000385 -0.000000097 4 8 -0.000000081 -0.000000082 -0.000000141 5 7 0.000000744 0.000000030 0.000000404 6 7 0.000000742 -0.000000728 0.000000181 7 7 0.000000962 -0.000000427 0.000000488 8 7 -0.000000195 0.000000136 -0.000000180 9 7 -0.000000446 -0.000002113 -0.000001101 10 6 0.000000917 -0.000000776 0.000000245 11 6 0.000000900 -0.000000249 0.000000507 12 6 0.000000523 0.000000230 0.000000405 13 6 -0.000000048 0.000000261 0.000000205 14 6 -0.000000152 0.000000691 0.000000150 15 6 -0.000000645 0.000000853 -0.000000058 16 6 0.000000004 0.000000382 0.000000134 17 6 -0.000000115 0.000000261 0.000000022 18 6 -0.000000222 -0.000000076 -0.000000089 19 6 -0.000000527 -0.000001709 -0.000001055 20 6 -0.000000240 -0.000000499 -0.000000360 21 6 -0.000000133 -0.000000672 -0.000000286 22 6 -0.000000123 -0.000001121 -0.000000553 23 6 -0.000000278 -0.000001377 -0.000000733 24 6 -0.000000480 -0.000001155 -0.000000685 25 6 -0.000000373 -0.000000771 -0.000000587 26 6 0.000000007 0.000000583 0.000000223 27 6 -0.000000084 0.000000352 -0.000000020 28 6 -0.000000273 0.000000616 0.000000137 29 6 -0.000000018 0.000000952 0.000000353 30 6 0.000000181 0.000001127 0.000000546 31 6 0.000000053 0.000000989 0.000000448 32 1 0.000001008 -0.000001141 0.000000193 33 1 0.000000945 0.000000216 0.000000700 34 1 -0.000000208 -0.000000137 -0.000000133 35 1 0.000000000 0.000000957 0.000000352 36 1 -0.000000051 0.000000233 0.000000069 37 1 0.000000060 -0.000000530 -0.000000165 38 1 -0.000000075 -0.000001234 -0.000000514 39 1 -0.000000658 -0.000001337 -0.000000952 40 1 -0.000000529 -0.000000619 -0.000000591 41 1 -0.000000294 0.000000081 -0.000000150 42 1 -0.000000056 0.000001104 0.000000407 43 1 0.000000282 0.000001425 0.000000748 44 1 0.000000629 0.000000453 0.000000575 45 1 0.000000480 0.000000039 0.000000361 46 1 -0.000000739 0.000000542 -0.000000259 47 1 -0.000000756 0.000001049 -0.000000070 48 1 -0.000000640 0.000001015 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000034 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -4.23D-11 DEPred=-5.11D-11 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.49290230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75647 0.24353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 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-0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 -0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.484400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926432 6.673676 2 9 0 -1.989188 10.819255 2.821688 3 9 0 2.367813 9.375959 -0.054685 4 8 0 1.084458 8.418379 4.470083 5 7 0 1.125830 11.197556 5.089224 6 7 0 2.143353 10.918537 5.935420 7 7 0 2.702018 12.623216 4.566715 8 7 0 -0.492367 7.381518 6.489990 9 7 0 3.769346 4.254683 11.990050 10 6 0 3.060309 11.796713 5.583437 11 6 0 1.480099 12.213171 4.284125 12 6 0 -0.101814 10.427957 5.115949 13 6 0 -0.055074 9.191356 4.179760 14 6 0 -1.351209 8.339297 4.373916 15 6 0 -1.369016 7.117976 3.443997 16 6 0 -1.478380 7.879592 5.803378 17 6 0 -2.193865 7.228652 8.034176 18 6 0 -0.874551 7.012713 7.765496 19 6 0 2.985408 4.722479 11.278577 20 6 0 0.121005 6.429783 8.682259 21 6 0 -0.114478 6.371309 10.060174 22 6 0 0.818212 5.809996 10.914140 23 6 0 2.013890 5.301816 10.397221 24 6 0 2.264413 5.361844 9.023741 25 6 0 1.322469 5.922334 8.177961 26 6 0 0.069885 9.649342 2.730045 27 6 0 1.179054 9.294859 1.966310 28 6 0 1.283542 9.734260 0.658467 29 6 0 0.320779 10.524756 0.057935 30 6 0 -0.791022 10.885641 0.808393 31 6 0 -0.892834 10.445728 2.114719 32 1 0 4.018897 11.848106 6.080588 33 1 0 0.824962 12.618488 3.526681 34 1 0 0.912618 7.973321 5.323016 35 1 0 -2.207693 8.974839 4.140721 36 1 0 -2.744132 7.002855 8.934785 37 1 0 -1.027570 6.782066 10.475294 38 1 0 0.628870 5.770773 11.980388 39 1 0 3.191683 4.967658 8.624574 40 1 0 1.511229 5.963507 7.112512 41 1 0 1.954042 8.677391 2.399043 42 1 0 0.441162 10.847252 -0.969014 43 1 0 -1.579468 11.502609 0.394522 44 1 0 -0.929760 11.081039 4.841461 45 1 0 -0.239954 10.104693 6.146943 46 1 0 -0.486918 6.499188 3.616900 47 1 0 -2.260025 6.514181 3.627462 48 1 0 -1.377303 7.427936 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917738 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482046 3.871455 5.596475 2.847608 0.000000 6 N 5.977190 5.175237 6.189611 3.085330 1.352499 7 N 7.665676 5.320415 5.658066 4.506272 2.188582 8 N 2.551362 5.245469 7.415605 2.764323 4.375255 9 N 9.342020 12.661484 13.163108 9.005270 10.139678 10 C 7.254643 5.837816 6.174788 4.068990 2.084573 11 C 6.630343 4.014683 5.259570 3.819890 1.343563 12 C 4.117894 2.996487 5.825909 2.421319 1.449174 13 C 4.045197 2.869705 4.882108 1.407236 2.499300 14 C 2.847115 2.994431 5.875228 2.438847 3.849290 15 C 3.697773 3.804122 5.594922 2.960310 5.057074 16 C 1.734565 4.218177 7.165837 2.938725 4.277945 17 C 1.718386 6.332800 9.531501 4.986543 5.953598 18 C 2.540037 6.338249 8.789373 4.083302 5.355079 19 C 8.187407 11.551461 12.266993 7.976771 9.148374 20 C 3.984808 7.620149 9.490115 4.756593 6.054027 21 C 4.699680 8.700255 10.839745 6.072649 7.038564 22 C 6.072287 9.922799 11.637546 6.957041 7.940408 23 C 6.758193 10.190950 11.223469 6.760753 7.982684 24 C 6.291555 9.292035 9.926814 5.609858 7.129680 25 C 4.977350 7.977253 8.988700 4.476075 6.116121 26 C 5.273589 2.369995 3.620765 2.360585 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037275 4.668802 29 C 7.835929 3.614001 2.350057 4.948442 5.139516 30 C 6.923994 2.343793 3.605867 4.797164 4.700758 31 C 5.610633 1.356952 4.059869 3.683418 3.672591 32 H 8.042946 6.912023 6.817563 4.792461 3.126637 33 H 6.810441 3.413751 5.071544 4.312570 2.133332 34 H 4.118741 4.772469 5.744968 0.977292 3.239724 35 H 2.847545 2.278039 6.220739 3.355054 4.117342 36 H 2.453638 7.246020 10.610098 6.049411 6.881894 37 H 4.423388 8.706393 11.363862 6.572727 7.289955 38 H 6.768910 10.780685 12.683228 7.976343 8.785504 39 H 7.115219 9.734275 9.769412 5.797212 7.455071 40 H 4.919305 7.364943 7.984189 3.631936 5.624723 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867532 4.502978 2.590885 5.991413 6.106859 43 H 7.360227 2.554600 4.506157 5.763608 5.426962 44 H 4.183799 2.295735 6.144390 3.359279 2.073744 45 H 3.538306 3.824623 6.766956 2.722055 2.044134 46 H 4.193662 4.642430 5.468623 2.623059 5.181058 47 H 3.433582 4.388198 6.569997 3.939740 5.961105 48 H 4.592879 3.472056 4.882123 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432610 0.000000 9 N 9.149281 11.237323 7.628234 0.000000 10 C 1.317533 1.358382 5.739102 9.921171 0.000000 11 C 2.200627 1.319500 5.665803 11.311916 2.087752 12 C 2.439872 3.603095 3.364715 10.017407 3.477220 13 C 3.301300 4.419158 2.967137 9.999878 4.296953 14 C 4.615489 5.900659 2.476433 10.045380 5.733947 15 C 5.743534 6.938406 3.180573 10.374789 6.788718 16 C 4.729648 6.442595 1.300667 8.885578 5.999325 17 C 6.068895 8.068103 2.302819 7.749407 7.381033 18 C 5.264255 7.382533 1.381664 6.857067 6.567432 19 C 8.224933 10.370682 6.488141 1.157405 9.082126 20 C 5.637723 7.871337 2.467401 5.383580 6.859019 21 C 6.541306 8.786187 3.729549 4.825828 7.717219 22 C 7.255401 9.500447 4.874464 3.505107 8.323712 23 C 7.174398 9.384627 5.086545 2.591374 8.151761 24 C 6.358397 8.531360 4.254270 3.505655 7.340074 25 C 5.537588 7.736024 2.876125 4.827037 6.652817 26 C 4.023003 4.375546 4.426775 11.337374 4.657862 27 C 4.395457 4.489932 5.188276 11.514702 4.783513 28 C 5.476132 5.062859 6.534210 12.830033 5.627250 29 C 6.166171 5.513885 7.205031 13.913367 6.297147 30 C 5.907457 5.417147 6.681962 13.776647 6.201922 31 C 4.903034 4.865871 5.356562 12.553371 5.429963 32 H 2.098294 2.150995 6.361566 9.625179 1.081061 33 H 3.229553 2.145934 6.159741 12.257701 3.146797 34 H 3.250237 5.039391 1.919907 8.150982 4.393030 35 H 5.092201 6.131671 3.316636 10.936948 6.147865 36 H 6.943793 8.962647 3.345274 7.701460 8.240397 37 H 6.911989 9.107149 4.065518 5.629614 8.110962 38 H 8.082992 10.306137 5.830621 3.487293 9.118379 39 H 6.613887 8.678338 4.894425 3.488332 7.476749 40 H 5.132003 7.228471 2.532328 5.639996 6.226076 41 H 4.191007 4.563749 4.939641 10.716487 4.592859 42 H 7.111522 6.237773 8.277652 14.915633 7.120114 43 H 6.700902 6.082276 7.437736 14.683273 6.966983 44 H 3.266065 3.955200 4.073747 10.944545 4.121088 45 H 2.527298 4.182735 2.756280 9.189070 3.751293 46 H 5.641322 6.969590 3.005526 9.657289 6.671871 47 H 6.641894 7.926183 3.474328 10.554219 7.748350 48 H 6.090520 6.952425 4.187087 11.338861 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391020 1.551714 0.000000 14 C 4.799090 2.544425 1.563223 0.000000 15 C 5.897820 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976853 2.526393 1.506938 2.481673 17 C 7.239221 4.809187 4.825263 3.916772 4.665016 18 C 6.686485 4.391026 4.274989 3.672851 4.350968 19 C 10.358512 8.947703 8.922365 8.919751 9.277934 20 C 7.391772 5.362239 5.284864 4.937153 5.489368 21 C 8.368559 6.395460 6.521922 6.142964 6.775336 22 C 9.240987 7.469339 7.586046 7.340182 7.892896 23 C 9.242386 7.658025 7.620102 7.538593 7.942910 24 C 8.367783 6.821683 6.596161 6.599911 6.886171 25 C 7.400097 5.630731 5.345067 5.240327 5.575309 26 C 3.313169 2.515603 1.525463 2.537329 2.997995 27 C 3.738909 3.583959 2.536365 3.621036 3.662655 28 C 4.396479 4.719065 3.806066 4.763654 4.651900 29 C 4.696323 5.076560 4.348409 5.118541 5.091853 30 C 4.359018 4.386288 3.844260 4.417084 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221945 6.637960 7.639067 33 H 1.080374 2.860614 3.598084 4.874936 5.922500 34 H 4.402005 2.664054 1.930563 2.481863 3.077041 35 H 4.909905 2.738129 2.163833 1.091722 2.153310 36 H 8.162117 5.770327 5.884797 4.952559 5.661533 37 H 8.609058 6.547680 6.810593 6.305277 7.047593 38 H 10.072812 8.327291 8.545055 8.269005 8.869976 39 H 8.617800 7.278216 6.938115 7.076292 7.229262 40 H 6.859959 5.149707 4.633935 4.619290 4.804853 41 H 4.034835 3.830483 2.733434 3.865115 3.816597 42 H 5.526355 6.123513 5.431217 6.168414 6.054660 43 H 4.999486 5.062630 4.689744 5.088637 5.344960 44 H 2.720251 1.089659 2.184909 2.813070 4.225129 45 H 3.297628 1.089279 2.176735 2.737725 4.183441 46 H 6.079799 4.222639 2.784074 2.169349 1.091280 47 H 6.848228 4.710744 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402202 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288423 6.767349 27 C 4.877298 7.243259 6.561710 10.530333 7.377812 28 C 6.126836 8.530622 7.910375 11.865961 8.755130 29 C 6.576015 8.989335 8.553931 12.910053 9.549223 30 C 5.870151 8.219092 7.962903 12.722843 9.093087 31 C 4.531459 6.861649 6.611898 11.479226 7.764552 32 H 6.785720 7.984627 7.082780 8.880413 7.163831 33 H 5.739849 7.647298 7.230533 11.274146 8.085518 34 H 2.440575 4.189888 3.175287 7.094585 3.780698 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066145 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673274 3.401500 40 H 3.784570 4.022161 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290541 9.775028 6.920301 42 H 7.639172 10.054604 9.629457 13.928012 10.619021 43 H 6.510930 8.775450 8.659523 13.611426 9.864673 44 H 3.387555 5.160647 5.010420 9.858818 6.122910 45 H 2.569594 3.956139 3.547220 8.105853 4.479184 46 H 2.769332 4.791463 4.198192 8.597386 5.102181 47 H 2.685131 4.464748 4.392197 9.447980 5.588148 48 H 3.436934 5.698754 5.407205 10.257770 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031829 9.070831 9.025836 7.925226 6.718582 27 C 8.702357 9.609274 9.365982 8.151930 7.069590 28 C 10.082460 10.990687 10.724891 9.489886 8.430604 29 C 10.839066 11.846247 11.706688 10.527063 9.387251 30 C 10.316606 11.422693 11.445185 10.360500 9.133006 31 C 8.963090 10.091952 10.173923 9.140496 7.882358 32 H 7.932036 8.370566 8.093657 7.335663 6.839917 33 H 9.088252 10.046400 10.107005 9.216755 8.168255 34 H 5.105099 5.995795 5.839289 4.726788 3.539101 35 H 6.797046 8.065453 8.393846 7.543033 6.170830 36 H 2.929237 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263760 9.056431 8.681529 7.414567 6.433126 42 H 11.915779 12.912221 12.744279 11.544224 10.425865 43 H 11.040891 12.199061 12.305123 11.267114 10.007129 44 H 7.076808 8.229018 8.539963 7.771963 6.543471 45 H 5.409925 6.503100 6.797964 6.086250 4.904929 46 H 6.455296 7.445002 7.325332 6.172302 4.940640 47 H 6.782593 7.941480 8.097272 7.135703 5.821649 48 H 7.837343 8.942422 8.944949 7.838023 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626313 5.613472 6.430390 7.190249 7.201229 33 H 3.165533 3.688719 4.093375 4.082905 3.606002 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094207 36 H 7.308993 8.318914 9.601051 10.029752 9.215689 37 H 8.331540 9.142545 10.508415 11.151104 10.504487 38 H 10.046123 10.630317 12.013480 12.839008 12.368970 39 H 8.149188 8.191937 9.477360 10.607107 10.581925 40 H 5.904987 6.139353 7.478310 8.484646 8.322841 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975481 4.040181 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319641 3.649067 4.727848 5.433581 5.217390 47 H 4.007876 4.724284 5.633889 5.957078 5.405070 48 H 2.671969 3.194762 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466830 0.000000 33 H 3.108914 4.161388 0.000000 34 H 4.434594 5.023628 4.981172 0.000000 35 H 2.827906 7.126652 4.780191 3.483849 0.000000 36 H 7.860915 8.795536 8.574460 5.230536 5.211481 37 H 9.129063 8.393153 9.261691 5.632884 6.806449 38 H 11.022804 9.123261 10.880938 7.018000 8.931545 39 H 9.437730 7.382189 9.493423 5.012827 8.081813 40 H 7.130762 6.479334 7.590647 2.756807 5.632943 41 H 3.363415 5.279283 4.251897 3.182750 4.521278 42 H 3.383811 7.968613 4.847252 6.933354 6.052418 43 H 2.132497 7.987015 4.103278 6.554115 4.562708 44 H 2.800018 5.158783 2.677955 3.644745 2.561294 45 H 4.098950 4.602358 3.784043 2.559302 3.028778 46 H 4.242228 7.415056 6.258994 2.653791 3.060115 47 H 4.428845 8.596130 6.840312 3.881967 2.514162 48 H 3.069509 7.887977 5.750330 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708594 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744367 4.292301 4.950951 2.470217 0.000000 41 H 8.221486 8.815220 10.099835 7.351946 5.456926 42 H 11.091020 12.233360 13.910172 11.583261 9.503003 43 H 9.723186 11.144958 13.113466 11.541370 9.239343 44 H 6.056306 7.087370 9.032858 8.286837 6.107802 45 H 4.864605 5.513149 7.318934 6.656119 4.598738 46 H 5.799017 6.885484 8.468973 6.399570 4.061877 47 H 5.351714 6.963011 8.869597 7.555395 5.164414 48 H 6.691917 8.110868 9.929646 8.105674 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974588 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763299 4.411551 47 H 4.893552 6.870190 5.983267 4.909133 4.829105 48 H 3.557949 5.131631 4.544971 4.417826 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516259667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3137 760. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000725 0.000000290 2 9 0.000000408 0.000001082 0.000000618 3 9 -0.000000364 0.000000410 -0.000000055 4 8 -0.000000072 -0.000000006 -0.000000136 5 7 0.000000800 -0.000000161 0.000000141 6 7 0.000000592 -0.000000460 0.000000460 7 7 0.000001005 -0.000000711 0.000000274 8 7 -0.000000170 0.000000021 -0.000000229 9 7 -0.000000400 -0.000002160 -0.000001073 10 6 0.000000985 -0.000000714 0.000000300 11 6 0.000000875 0.000000001 0.000000692 12 6 0.000000550 0.000000180 0.000000358 13 6 -0.000000059 0.000000254 0.000000208 14 6 -0.000000200 0.000000656 0.000000167 15 6 -0.000000617 0.000000838 -0.000000035 16 6 -0.000000161 0.000000414 0.000000108 17 6 -0.000000162 0.000000301 0.000000028 18 6 -0.000000213 -0.000000038 -0.000000143 19 6 -0.000000710 -0.000001589 -0.000001204 20 6 -0.000000227 -0.000000513 -0.000000306 21 6 -0.000000108 -0.000000659 -0.000000225 22 6 0.000000026 -0.000001140 -0.000000607 23 6 -0.000000245 -0.000001403 -0.000000707 24 6 -0.000000526 -0.000001224 -0.000000543 25 6 -0.000000315 -0.000000830 -0.000000592 26 6 0.000000021 0.000000566 0.000000249 27 6 -0.000000061 0.000000357 -0.000000015 28 6 -0.000000218 0.000000609 0.000000090 29 6 -0.000000037 0.000000945 0.000000382 30 6 0.000000190 0.000001101 0.000000524 31 6 -0.000000013 0.000001046 0.000000466 32 1 0.000001006 -0.000001136 0.000000204 33 1 0.000000960 0.000000170 0.000000679 34 1 -0.000000167 -0.000000172 -0.000000117 35 1 -0.000000016 0.000000938 0.000000357 36 1 -0.000000031 0.000000254 0.000000073 37 1 0.000000071 -0.000000473 -0.000000167 38 1 -0.000000065 -0.000001193 -0.000000526 39 1 -0.000000697 -0.000001359 -0.000000961 40 1 -0.000000556 -0.000000630 -0.000000614 41 1 -0.000000282 0.000000085 -0.000000132 42 1 -0.000000057 0.000001099 0.000000408 43 1 0.000000279 0.000001411 0.000000741 44 1 0.000000628 0.000000464 0.000000571 45 1 0.000000511 0.000000030 0.000000361 46 1 -0.000000757 0.000000545 -0.000000267 47 1 -0.000000760 0.000001043 -0.000000073 48 1 -0.000000640 0.000001022 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002160 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000074 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= 1.64D-11 DEPred=-4.48D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.18240415D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45791 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95407 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 -0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91522 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 -0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00001 -0.00001 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14055 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00001 0.00001 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 0.00000 0.00000 0.00002 0.00002 1.27114 D6 -0.83631 0.00000 0.00000 0.00002 0.00002 -0.83629 D7 -2.93514 -0.00000 0.00000 0.00002 0.00002 -2.93512 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 0.00000 0.00000 0.00001 0.00001 -3.11613 D13 0.03453 -0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55921 -0.00000 0.00000 -0.00004 -0.00004 -1.55925 D15 2.58163 -0.00000 0.00000 -0.00005 -0.00005 2.58158 D16 0.54201 -0.00000 0.00000 -0.00005 -0.00005 0.54196 D17 1.55271 -0.00000 0.00000 -0.00005 -0.00005 1.55267 D18 -0.58964 -0.00000 0.00000 -0.00005 -0.00005 -0.58969 D19 -2.62926 -0.00000 0.00000 -0.00005 -0.00005 -2.62931 D20 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D21 3.13438 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D26 -0.00744 -0.00000 0.00000 -0.00000 -0.00000 -0.00744 D27 -3.12024 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01303 -0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92709 -0.00000 0.00000 -0.00002 -0.00002 0.92707 D31 3.04217 -0.00000 0.00000 -0.00002 -0.00002 3.04215 D32 -1.12243 0.00000 0.00000 -0.00002 -0.00002 -1.12245 D33 3.05284 -0.00000 0.00000 -0.00002 -0.00002 3.05282 D34 -1.11526 -0.00000 0.00000 -0.00001 -0.00001 -1.11528 D35 1.00332 -0.00000 0.00000 -0.00001 -0.00001 1.00331 D36 -1.14006 -0.00000 0.00000 -0.00001 -0.00001 -1.14007 D37 0.97503 -0.00000 0.00000 -0.00001 -0.00001 0.97502 D38 3.09361 -0.00000 0.00000 -0.00001 -0.00001 3.09360 D39 -1.05514 -0.00000 0.00000 -0.00000 -0.00000 -1.05514 D40 1.07474 -0.00000 0.00000 -0.00000 -0.00000 1.07473 D41 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 -0.00000 0.00000 0.00000 0.00000 3.11858 D43 -1.03473 -0.00000 0.00000 0.00000 0.00000 -1.03473 D44 1.03071 -0.00000 0.00000 0.00000 0.00000 1.03071 D45 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 -1.07949 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0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.868886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926475 6.673694 2 9 0 -1.989210 10.819229 2.821663 3 9 0 2.367835 9.375976 -0.054666 4 8 0 1.084459 8.418412 4.470100 5 7 0 1.125803 11.197574 5.089233 6 7 0 2.143287 10.918586 5.935486 7 7 0 2.702025 12.623196 4.566725 8 7 0 -0.492368 7.381513 6.489985 9 7 0 3.769348 4.254634 11.990015 10 6 0 3.060265 11.796739 5.583502 11 6 0 1.480114 12.213149 4.284104 12 6 0 -0.101843 10.427977 5.115941 13 6 0 -0.055083 9.191369 4.179761 14 6 0 -1.351208 8.339293 4.373915 15 6 0 -1.368989 7.117966 3.444004 16 6 0 -1.478379 7.879599 5.803380 17 6 0 -2.193851 7.228693 8.034192 18 6 0 -0.874545 7.012727 7.765498 19 6 0 2.985411 4.722441 11.278548 20 6 0 0.121011 6.429784 8.682254 21 6 0 -0.114443 6.371355 10.060176 22 6 0 0.818247 5.810029 10.914134 23 6 0 2.013894 5.301791 10.397200 24 6 0 2.264387 5.361775 9.023713 25 6 0 1.322445 5.922278 8.177940 26 6 0 0.069880 9.649345 2.730045 27 6 0 1.179060 9.294872 1.966320 28 6 0 1.283553 9.734266 0.658475 29 6 0 0.320784 10.524745 0.057931 30 6 0 -0.791028 10.885619 0.808377 31 6 0 -0.892845 10.445714 2.114705 32 1 0 4.018833 11.848148 6.080692 33 1 0 0.825013 12.618435 3.526612 34 1 0 0.912614 7.973342 5.323026 35 1 0 -2.207699 8.974821 4.140708 36 1 0 -2.744112 7.002912 8.934809 37 1 0 -1.027509 6.782159 10.475306 38 1 0 0.628929 5.770842 11.980388 39 1 0 3.191633 4.967543 8.624534 40 1 0 1.511180 5.963418 7.112486 41 1 0 1.954054 8.677418 2.399064 42 1 0 0.441171 10.847236 -0.969019 43 1 0 -1.579479 11.502574 0.394495 44 1 0 -0.929786 11.081056 4.841435 45 1 0 -0.239997 10.104720 6.146935 46 1 0 -0.486885 6.499189 3.616919 47 1 0 -2.259993 6.514160 3.627465 48 1 0 -1.377272 7.427918 2.397755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917724 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647791 4.234230 4.799738 0.000000 5 N 5.482005 3.871476 5.596476 2.847591 0.000000 6 N 5.977121 5.175259 6.189668 3.085344 1.352499 7 N 7.665636 5.320454 5.658036 4.506226 2.188581 8 N 2.551361 5.245476 7.415598 2.764322 4.375260 9 N 9.342019 12.661500 13.163081 9.005265 10.139701 10 C 7.254581 5.837849 6.174827 4.068977 2.084573 11 C 6.630318 4.014718 5.259517 3.819839 1.343563 12 C 4.117862 2.996489 5.825906 2.421316 1.449175 13 C 4.045183 2.869705 4.882108 1.407236 2.499297 14 C 2.847118 2.994430 5.875229 2.438849 3.849290 15 C 3.697799 3.804120 5.594922 2.960311 5.057071 16 C 1.734564 4.218176 7.165836 2.938723 4.277935 17 C 1.718387 6.332794 9.531496 4.986532 5.953563 18 C 2.540037 6.338252 8.789364 4.083294 5.355066 19 C 8.187406 11.551475 12.266969 7.976765 9.148394 20 C 3.984808 7.620157 9.490102 4.756586 6.054026 21 C 4.699683 8.700254 10.839717 6.072624 7.038528 22 C 6.072289 9.922802 11.637516 6.957019 7.940384 23 C 6.758192 10.190963 11.223447 6.760746 7.982699 24 C 6.291552 9.292057 9.926806 5.609871 7.129731 25 C 4.977347 7.977274 8.988697 4.476092 6.116169 26 C 5.273580 2.369995 3.620764 2.360585 3.012931 27 C 6.427566 3.618455 2.346091 2.654439 3.657279 28 C 7.590283 4.070320 1.346331 4.037276 4.668808 29 C 7.835927 3.614001 2.350056 4.948441 5.139528 30 C 6.923989 2.343794 3.605867 4.797163 4.700775 31 C 5.610624 1.356952 4.059870 3.683418 3.672608 32 H 8.042873 6.912057 6.817627 4.792457 3.126637 33 H 6.810436 3.413788 5.071429 4.312503 2.133332 34 H 4.118727 4.772470 5.744965 0.977292 3.239718 35 H 2.847545 2.278038 6.220739 3.355055 4.117349 36 H 2.453639 7.246013 10.610093 6.049398 6.881852 37 H 4.423392 8.706380 11.363826 6.572688 7.289885 38 H 6.768914 10.780682 12.683190 7.976312 8.785461 39 H 7.115215 9.734304 9.769413 5.797241 7.455152 40 H 4.919297 7.364970 7.984201 3.631981 5.624807 41 H 6.569795 4.507247 2.584567 2.261077 3.778120 42 H 8.867532 4.502978 2.590885 5.991413 6.106871 43 H 7.360223 2.554601 4.506157 5.763608 5.426982 44 H 4.183780 2.295738 6.144380 3.359277 2.073747 45 H 3.538258 3.824618 6.766956 2.722057 2.044131 46 H 4.193687 4.642430 5.468626 2.623062 5.181051 47 H 3.433624 4.388196 6.569998 3.939741 5.961103 48 H 4.592904 3.472053 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445788 6.432598 0.000000 9 N 9.149298 11.237315 7.628232 0.000000 10 C 1.317533 1.358382 5.739088 9.921167 0.000000 11 C 2.200627 1.319500 5.665802 11.311924 2.087753 12 C 2.439869 3.603096 3.364736 10.017443 3.477219 13 C 3.301315 4.419143 2.967142 9.999884 4.296957 14 C 4.615491 5.900652 2.476429 10.045373 5.733945 15 C 5.743543 6.938388 3.180553 10.374752 6.788716 16 C 4.729627 6.442578 1.300667 8.885576 5.999303 17 C 6.068826 8.068060 2.302819 7.749407 7.380967 18 C 5.264218 7.382504 1.381664 6.857067 6.567390 19 C 8.224943 10.370670 6.488139 1.157405 9.082117 20 C 5.637702 7.871313 2.467400 5.383579 6.858986 21 C 6.541233 8.786126 3.729546 4.825828 7.717135 22 C 7.255345 9.500393 4.874461 3.505106 8.323640 23 C 7.174400 9.384612 5.086543 2.591373 8.151744 24 C 6.358456 8.531384 4.254271 3.505654 7.340112 25 C 5.537642 7.736047 2.876127 4.827037 6.652851 26 C 4.023040 4.375543 4.426775 11.337373 4.657888 27 C 4.395505 4.489908 5.188272 11.514689 4.783542 28 C 5.476185 5.062845 6.534206 12.830017 5.627290 29 C 6.166221 5.513895 7.205029 13.913357 6.297195 30 C 5.907499 5.417174 6.681963 13.776647 6.201969 31 C 4.903068 4.865894 5.356564 12.553376 5.430000 32 H 2.098294 2.150995 6.361547 9.625164 1.081061 33 H 3.229553 2.145934 6.159742 12.257710 3.146797 34 H 3.250250 5.039358 1.919903 8.150979 4.393019 35 H 5.092204 6.131682 3.316639 10.936950 6.147872 36 H 6.943711 8.962598 3.345273 7.701459 8.240318 37 H 6.911870 9.107056 4.065512 5.629615 8.110836 38 H 8.082907 10.306060 5.830617 3.487292 9.118278 39 H 6.613994 8.678396 4.894427 3.488331 7.476834 40 H 5.132112 7.228531 2.532331 5.639996 6.226162 41 H 4.191053 4.563703 4.939634 10.716466 4.592876 42 H 7.111574 6.237785 8.277649 14.915620 7.120165 43 H 6.700941 6.082317 7.437739 14.683278 6.967033 44 H 3.266056 3.955213 4.073778 10.944592 4.121089 45 H 2.527278 4.182735 2.756308 9.189121 3.751282 46 H 5.641332 6.969558 3.005500 9.657240 6.671863 47 H 6.641898 7.926169 3.474308 10.554176 7.748346 48 H 6.090537 6.952410 4.187070 11.338821 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526140 0.000000 13 C 3.390999 1.551714 0.000000 14 C 4.799085 2.544428 1.563224 0.000000 15 C 5.897801 3.918827 2.562555 1.535152 0.000000 16 C 5.462650 2.976853 2.526391 1.506938 2.481674 17 C 7.239198 4.809169 4.825253 3.916773 4.665027 18 C 6.686472 4.391030 4.274986 3.672849 4.350960 19 C 10.358517 8.947737 8.922370 8.919744 9.277899 20 C 7.391766 5.362256 5.284865 4.937149 5.489349 21 C 8.368524 6.395452 6.521908 6.142958 6.775326 22 C 9.240959 7.469341 7.586036 7.340176 7.892879 23 C 9.242388 7.658056 7.620107 7.538587 7.942879 24 C 8.367814 6.821739 6.596181 6.599907 6.886130 25 C 7.400128 5.630786 5.345089 5.240324 5.575270 26 C 3.313148 2.515603 1.525463 2.537329 2.997994 27 C 3.738863 3.583957 2.536365 3.621036 3.662654 28 C 4.396440 4.719063 3.806066 4.763655 4.651901 29 C 4.696306 5.076558 4.348408 5.118542 5.091853 30 C 4.359025 4.386288 3.844260 4.417085 4.634197 31 C 3.668931 3.103774 2.557280 3.122680 3.614921 32 H 3.131461 4.464034 5.221954 6.637958 7.639069 33 H 1.080374 2.860618 3.598049 4.874927 5.922469 34 H 4.401974 2.664064 1.930565 2.481859 3.077029 35 H 4.909919 2.738133 2.163833 1.091722 2.153309 36 H 8.162090 5.770304 5.884785 4.952560 5.661548 37 H 8.608996 6.547644 6.810565 6.305270 7.047594 38 H 10.072767 8.327278 8.545037 8.268997 8.869964 39 H 8.617856 7.278293 6.938146 7.076289 7.229211 40 H 6.860018 5.149788 4.633974 4.619287 4.804801 41 H 4.034773 3.830481 2.733433 3.865116 3.816596 42 H 5.526339 6.123511 5.431216 6.168415 6.054661 43 H 4.999508 5.062630 4.689744 5.088638 5.344961 44 H 2.720270 1.089659 2.184911 2.813083 4.225139 45 H 3.297635 1.089279 2.176735 2.737722 4.183439 46 H 6.079766 4.222640 2.784075 2.169350 1.091280 47 H 6.848215 4.710747 3.511995 2.171218 1.091845 48 H 5.883996 4.244479 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737605 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473566 4.226174 0.000000 21 C 4.717567 3.027141 2.500933 3.716509 1.399115 22 C 5.973058 4.402205 3.771729 2.451988 2.418992 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717369 1.398334 26 C 3.869690 6.254440 5.761899 10.288421 6.767347 27 C 4.877296 7.243252 6.561703 10.530319 7.377803 28 C 6.126835 8.530617 7.910368 11.865945 8.755120 29 C 6.576014 8.989332 8.553926 12.910043 9.549218 30 C 5.870150 8.219089 7.962901 12.722843 9.093086 31 C 4.531458 6.861644 6.611897 11.479230 7.764553 32 H 6.785693 7.984546 7.082726 8.880392 7.163784 33 H 5.739848 7.647296 7.230533 11.274154 8.085522 34 H 2.440569 4.189874 3.175277 7.094581 3.780690 35 H 2.120352 4.267126 4.331998 9.797953 5.703134 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742041 2.723898 4.581611 2.158310 38 H 6.858792 5.066151 4.644137 2.672963 3.401451 39 H 6.184497 5.870668 4.631903 2.673274 3.401500 40 H 3.784570 4.022153 2.686849 4.590148 2.148078 41 H 4.899743 7.145529 6.290531 9.775008 6.920288 42 H 7.639171 10.054601 9.629452 13.928000 10.619014 43 H 6.510930 8.775448 8.659523 13.611430 9.864675 44 H 3.387568 5.160645 5.010438 9.858863 6.122940 45 H 2.569589 3.956112 3.547227 8.105902 4.479210 46 H 2.769332 4.791472 4.198178 8.597339 5.102154 47 H 2.685134 4.464770 4.392191 9.447940 5.588129 48 H 3.436934 5.698764 5.407197 10.257733 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031813 9.070817 9.025835 7.925237 6.718595 27 C 8.702334 9.609251 9.365970 8.151932 7.069596 28 C 10.082438 10.990664 10.724877 9.489885 8.430606 29 C 10.839049 11.846230 11.706680 10.527065 9.387256 30 C 10.316595 11.422684 11.445185 10.360510 9.133016 31 C 8.963081 10.091945 10.173927 9.140511 7.882373 32 H 7.931930 8.370471 8.093628 7.335699 6.839948 33 H 9.088237 10.046389 10.107012 9.216780 8.168281 34 H 5.105076 5.995775 5.839285 4.726803 3.539119 35 H 6.797048 8.065454 8.393848 7.543036 6.170833 36 H 2.929245 4.246304 5.260325 5.271271 4.275220 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144861 1.083639 2.155137 3.403525 3.868139 39 H 3.868061 3.403676 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140581 1.082824 41 H 8.263731 9.056401 8.681510 7.414565 6.433128 42 H 11.915762 12.912203 12.744268 11.544224 10.425868 43 H 11.040885 12.199056 12.305127 11.267126 10.007142 44 H 7.076816 8.229035 8.540005 7.772025 6.543531 45 H 5.409921 6.503110 6.798008 6.086323 4.905001 46 H 6.455278 7.444975 7.325290 6.172247 4.940589 47 H 6.782591 7.941467 8.097237 7.135650 5.821598 48 H 7.837331 8.942404 8.944917 7.837981 6.554843 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374710 2.713572 2.389448 1.382164 32 H 5.626349 5.613518 6.430450 7.190314 7.201287 33 H 3.165476 3.688622 4.093275 4.082834 3.605973 34 H 3.200428 3.617308 4.999648 5.880573 5.636116 35 H 2.762666 4.037393 4.989143 5.046242 4.094208 36 H 7.308985 8.318906 9.601046 10.029748 9.215685 37 H 8.331512 9.142512 10.508383 11.151078 10.504467 38 H 10.046103 10.630287 12.013450 12.838984 12.368955 39 H 8.149210 8.191950 9.477368 10.607118 10.581943 40 H 5.905014 6.139374 7.478326 8.484662 8.322861 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163428 1.083322 44 H 2.739909 3.987979 4.920352 4.975471 4.040174 45 H 3.461001 4.488554 5.708032 6.129181 5.423434 46 H 3.319641 3.649068 4.727850 5.433583 5.217392 47 H 4.007875 4.724283 5.633889 5.957078 5.405069 48 H 2.671966 3.194760 3.927381 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466874 0.000000 33 H 3.108896 4.161389 0.000000 34 H 4.434594 5.023621 4.981131 0.000000 35 H 2.827906 7.126657 4.780207 3.483847 0.000000 36 H 7.860909 8.795437 8.574459 5.230521 5.211484 37 H 9.129042 8.392999 9.261658 5.632849 6.806449 38 H 11.022791 9.123130 10.880915 7.017973 8.931546 39 H 9.437753 7.382283 9.493463 5.012855 8.081817 40 H 7.130787 6.479426 7.590689 2.756854 5.632945 41 H 3.363415 5.279321 4.251789 3.182746 4.521278 42 H 3.383811 7.968684 4.847183 6.933351 6.052418 43 H 2.132497 7.987074 4.103277 6.554115 4.562709 44 H 2.800014 5.158780 2.677987 3.644757 2.561310 45 H 4.098946 4.602342 3.784058 2.559318 3.028774 46 H 4.242229 7.415054 6.258946 2.653776 3.060115 47 H 4.428843 8.596127 6.840293 3.881955 2.514161 48 H 3.069508 7.887991 5.750291 3.754767 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708604 2.455976 0.000000 39 H 6.282680 4.951701 4.298197 0.000000 40 H 4.744356 4.292300 4.950952 2.470219 0.000000 41 H 8.221477 8.815181 10.099797 7.351956 5.456948 42 H 11.091017 12.233334 13.910147 11.583268 9.503017 43 H 9.723183 11.144943 13.113456 11.541390 9.239363 44 H 6.056298 7.087353 9.032863 8.286916 6.107880 45 H 4.864571 5.513111 7.318928 6.656213 4.598836 46 H 5.799030 6.885479 8.468951 6.399504 4.061810 47 H 5.351742 6.963028 8.869594 7.555326 5.164342 48 H 6.691932 8.110867 9.929632 8.105623 5.719843 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524215 0.000000 44 H 4.478748 5.974577 4.513874 0.000000 45 H 4.571387 7.186941 6.069495 1.770133 0.000000 46 H 3.490850 6.387303 6.050755 4.763308 4.411551 47 H 4.893551 6.870190 5.983266 4.909146 4.829103 48 H 3.557946 5.131631 4.544971 4.417831 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724516 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524203489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000011 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2852 2398. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000351 0.000000706 0.000000320 2 9 0.000000393 0.000001147 0.000000673 3 9 -0.000000140 0.000000323 -0.000000235 4 8 0.000000001 -0.000000274 -0.000000144 5 7 0.000000472 -0.000000098 0.000000699 6 7 0.000000927 -0.000000675 0.000000129 7 7 0.000001197 -0.000000041 0.000000919 8 7 -0.000000537 0.000000341 -0.000000216 9 7 -0.000000554 -0.000002008 -0.000001232 10 6 0.000000988 -0.000000949 -0.000000054 11 6 0.000000658 -0.000000628 0.000000295 12 6 0.000000549 0.000000202 0.000000341 13 6 -0.000000162 0.000000357 0.000000214 14 6 0.000000001 0.000000947 0.000000106 15 6 -0.000000844 0.000000773 -0.000000082 16 6 0.000000560 0.000000147 0.000000172 17 6 0.000000111 0.000000239 -0.000000074 18 6 -0.000000230 -0.000000213 0.000000242 19 6 -0.000000124 -0.000002042 -0.000000611 20 6 -0.000000259 -0.000000432 -0.000000589 21 6 -0.000000097 -0.000000749 -0.000000328 22 6 -0.000000485 -0.000000958 -0.000000449 23 6 -0.000000384 -0.000001280 -0.000000796 24 6 -0.000000518 -0.000001081 -0.000001099 25 6 -0.000000445 -0.000000669 -0.000000569 26 6 0.000000054 0.000000626 0.000000158 27 6 -0.000000128 0.000000360 0.000000078 28 6 -0.000000541 0.000000701 0.000000336 29 6 0.000000069 0.000000949 0.000000223 30 6 0.000000168 0.000001136 0.000000581 31 6 0.000000243 0.000000872 0.000000436 32 1 0.000000978 -0.000001131 0.000000185 33 1 0.000000921 0.000000295 0.000000633 34 1 -0.000000188 -0.000000109 -0.000000163 35 1 -0.000000006 0.000001006 0.000000415 36 1 -0.000000077 0.000000274 0.000000070 37 1 0.000000082 -0.000000554 -0.000000105 38 1 -0.000000070 -0.000001239 -0.000000483 39 1 -0.000000566 -0.000001372 -0.000000968 40 1 -0.000000469 -0.000000666 -0.000000504 41 1 -0.000000340 0.000000113 -0.000000185 42 1 -0.000000076 0.000001105 0.000000411 43 1 0.000000242 0.000001441 0.000000747 44 1 0.000000650 0.000000420 0.000000516 45 1 0.000000386 0.000000116 0.000000320 46 1 -0.000000702 0.000000560 -0.000000234 47 1 -0.000000710 0.000001057 -0.000000079 48 1 -0.000000646 0.000000958 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000099 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= 4.00D-11 DEPred=-4.87D-11 R=-8.22D-01 Trust test=-8.22D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.77954762D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44735 0.55265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84682 -0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45791 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00000 2.78464 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 -0.00000 -0.00000 0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 -0.00000 0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91522 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.088962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926452 6.673685 2 9 0 -1.989199 10.819242 2.821675 3 9 0 2.367825 9.375968 -0.054675 4 8 0 1.084458 8.418393 4.470091 5 7 0 1.125817 11.197564 5.089228 6 7 0 2.143322 10.918558 5.935452 7 7 0 2.702021 12.623207 4.566723 8 7 0 -0.492368 7.381516 6.489988 9 7 0 3.769349 4.254661 11.990032 10 6 0 3.060288 11.796724 5.583469 11 6 0 1.480106 12.213161 4.284117 12 6 0 -0.101828 10.427966 5.115945 13 6 0 -0.055079 9.191361 4.179760 14 6 0 -1.351209 8.339295 4.373916 15 6 0 -1.369005 7.117971 3.444000 16 6 0 -1.478380 7.879595 5.803379 17 6 0 -2.193859 7.228671 8.034184 18 6 0 -0.874548 7.012720 7.765497 19 6 0 2.985411 4.722462 11.278563 20 6 0 0.121008 6.429784 8.682257 21 6 0 -0.114461 6.371331 10.060175 22 6 0 0.818229 5.810012 10.914137 23 6 0 2.013892 5.301805 10.397211 24 6 0 2.264401 5.361812 9.023728 25 6 0 1.322458 5.922308 8.177951 26 6 0 0.069883 9.649343 2.730045 27 6 0 1.179057 9.294865 1.966314 28 6 0 1.283548 9.734263 0.658471 29 6 0 0.320782 10.524751 0.057933 30 6 0 -0.791024 10.885630 0.808385 31 6 0 -0.892839 10.445721 2.114712 32 1 0 4.018866 11.848124 6.080639 33 1 0 0.824986 12.618464 3.526651 34 1 0 0.912616 7.973331 5.323021 35 1 0 -2.207696 8.974831 4.140716 36 1 0 -2.744122 7.002882 8.934797 37 1 0 -1.027540 6.782110 10.475300 38 1 0 0.628899 5.770807 11.980388 39 1 0 3.191660 4.967604 8.624554 40 1 0 1.511206 5.963465 7.112499 41 1 0 1.954048 8.677404 2.399053 42 1 0 0.441168 10.847245 -0.969017 43 1 0 -1.579472 11.502593 0.394509 44 1 0 -0.929772 11.081047 4.841446 45 1 0 -0.239977 10.104706 6.146938 46 1 0 -0.486904 6.499188 3.616908 47 1 0 -2.260011 6.514171 3.627464 48 1 0 -1.377291 7.427927 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917732 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647796 4.234231 4.799738 0.000000 5 N 5.482026 3.871466 5.596476 2.847600 0.000000 6 N 5.977156 5.175248 6.189637 3.085336 1.352499 7 N 7.665656 5.320434 5.658053 4.506252 2.188582 8 N 2.551362 5.245472 7.415602 2.764322 4.375257 9 N 9.342020 12.661491 13.163093 9.005267 10.139687 10 C 7.254613 5.837832 6.174806 4.068984 2.084573 11 C 6.630331 4.014700 5.259546 3.819867 1.343563 12 C 4.117879 2.996488 5.825907 2.421318 1.449174 13 C 4.045191 2.869706 4.882108 1.407236 2.499299 14 C 2.847117 2.994431 5.875229 2.438848 3.849289 15 C 3.697785 3.804120 5.594924 2.960311 5.057073 16 C 1.734565 4.218177 7.165837 2.938724 4.277940 17 C 1.718386 6.332798 9.531499 4.986537 5.953580 18 C 2.540037 6.338251 8.789369 4.083298 5.355071 19 C 8.187406 11.551468 12.266980 7.976768 9.148382 20 C 3.984808 7.620153 9.490109 4.756589 6.054025 21 C 4.699682 8.700255 10.839732 6.072636 7.038545 22 C 6.072288 9.922800 11.637531 6.957030 7.940395 23 C 6.758193 10.190956 11.223457 6.760749 7.982689 24 C 6.291554 9.292045 9.926809 5.609863 7.129703 25 C 4.977349 7.977263 8.988698 4.476082 6.116143 26 C 5.273585 2.369995 3.620765 2.360585 3.012927 27 C 6.427569 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037276 4.668805 29 C 7.835929 3.614001 2.350057 4.948442 5.139522 30 C 6.923993 2.343793 3.605867 4.797164 4.700766 31 C 5.610629 1.356952 4.059869 3.683418 3.672599 32 H 8.042910 6.912039 6.817593 4.792459 3.126637 33 H 6.810439 3.413770 5.071492 4.312539 2.133332 34 H 4.118734 4.772470 5.744966 0.977292 3.239721 35 H 2.847545 2.278039 6.220740 3.355054 4.117345 36 H 2.453639 7.246017 10.610096 6.049405 6.881873 37 H 4.423391 8.706388 11.363845 6.572708 7.289921 38 H 6.768912 10.780684 12.683209 7.976328 8.785482 39 H 7.115217 9.734288 9.769411 5.797225 7.455108 40 H 4.919301 7.364956 7.984194 3.631957 5.624761 41 H 6.569798 4.507247 2.584567 2.261077 3.778123 42 H 8.867533 4.502978 2.590885 5.991413 6.106865 43 H 7.360226 2.554600 4.506157 5.763608 5.426972 44 H 4.183792 2.295735 6.144383 3.359278 2.073745 45 H 3.538282 3.824619 6.766956 2.722057 2.044133 46 H 4.193674 4.642429 5.468625 2.623061 5.181055 47 H 3.433601 4.388197 6.570000 3.939741 5.961103 48 H 4.592890 3.472054 4.882125 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432604 0.000000 9 N 9.149286 11.237316 7.628233 0.000000 10 C 1.317533 1.358382 5.739094 9.921166 0.000000 11 C 2.200627 1.319500 5.665802 11.311918 2.087752 12 C 2.439871 3.603095 3.364725 10.017424 3.477219 13 C 3.301307 4.419152 2.967139 9.999880 4.296955 14 C 4.615489 5.900656 2.476431 10.045376 5.733946 15 C 5.743538 6.938398 3.180564 10.374772 6.788717 16 C 4.729636 6.442586 1.300667 8.885577 5.999314 17 C 6.068861 8.068081 2.302819 7.749407 7.381000 18 C 5.264236 7.382517 1.381664 6.857067 6.567410 19 C 8.224935 10.370674 6.488140 1.157405 9.082119 20 C 5.637711 7.871323 2.467401 5.383580 6.859001 21 C 6.541269 8.786156 3.729548 4.825828 7.717177 22 C 7.255372 9.500419 4.874463 3.505107 8.323675 23 C 7.174397 9.384617 5.086544 2.591374 8.151750 24 C 6.358423 8.531369 4.254270 3.505654 7.340089 25 C 5.537611 7.736033 2.876126 4.827037 6.652831 26 C 4.023020 4.375546 4.426775 11.337372 4.657875 27 C 4.395479 4.489922 5.188274 11.514694 4.783527 28 C 5.476156 5.062854 6.534208 12.830024 5.627268 29 C 6.166194 5.513891 7.205030 13.913361 6.297170 30 C 5.907476 5.417161 6.681962 13.776646 6.201944 31 C 4.903050 4.865883 5.356563 12.553373 5.429981 32 H 2.098294 2.150995 6.361555 9.625168 1.081061 33 H 3.229553 2.145934 6.159741 12.257704 3.146797 34 H 3.250242 5.039376 1.919905 8.150979 4.393025 35 H 5.092201 6.131676 3.316637 10.936948 6.147867 36 H 6.943752 8.962622 3.345273 7.701460 8.240358 37 H 6.911931 9.107103 4.065515 5.629614 8.110900 38 H 8.082949 10.306098 5.830619 3.487293 9.118328 39 H 6.613936 8.678364 4.894426 3.488331 7.476787 40 H 5.132053 7.228498 2.532330 5.639996 6.226115 41 H 4.191028 4.563728 4.939637 10.716476 4.592867 42 H 7.111547 6.237781 8.277651 14.915626 7.120138 43 H 6.700921 6.082296 7.437737 14.683275 6.967007 44 H 3.266061 3.955205 4.073763 10.944568 4.121088 45 H 2.527289 4.182735 2.756293 9.189095 3.751289 46 H 5.641326 6.969576 3.005514 9.657267 6.671867 47 H 6.641895 7.926177 3.474319 10.554199 7.748348 48 H 6.090528 6.952420 4.187080 11.338843 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391011 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897812 3.918826 2.562555 1.535152 0.000000 16 C 5.462654 2.976853 2.526392 1.506938 2.481673 17 C 7.239209 4.809178 4.825258 3.916772 4.665021 18 C 6.686478 4.391028 4.274987 3.672850 4.350965 19 C 10.358513 8.947719 8.922367 8.919748 9.277918 20 C 7.391767 5.362247 5.284864 4.937151 5.489360 21 C 8.368540 6.395456 6.521915 6.142962 6.775332 22 C 9.240972 7.469339 7.586041 7.340179 7.892889 23 C 9.242385 7.658040 7.620104 7.538590 7.942896 24 C 8.367796 6.821710 6.596170 6.599909 6.886153 25 C 7.400110 5.630757 5.345077 5.240325 5.575291 26 C 3.313160 2.515603 1.525463 2.537329 2.997995 27 C 3.738888 3.583958 2.536365 3.621037 3.662655 28 C 4.396462 4.719064 3.806066 4.763655 4.651902 29 C 4.696316 5.076558 4.348408 5.118542 5.091854 30 C 4.359022 4.386288 3.844260 4.417085 4.634197 31 C 3.668927 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464034 5.221949 6.637958 7.639068 33 H 1.080374 2.860616 3.598069 4.874932 5.922486 34 H 4.401991 2.664059 1.930564 2.481861 3.077036 35 H 4.909911 2.738130 2.163833 1.091722 2.153310 36 H 8.162103 5.770316 5.884791 4.952559 5.661540 37 H 8.609027 6.547663 6.810579 6.305274 7.047594 38 H 10.072788 8.327284 8.545046 8.269001 8.869971 39 H 8.617825 7.278252 6.938129 7.076291 7.229238 40 H 6.859986 5.149745 4.633953 4.619289 4.804829 41 H 4.034806 3.830482 2.733434 3.865116 3.816598 42 H 5.526348 6.123511 5.431217 6.168415 6.054661 43 H 4.999497 5.062629 4.689744 5.088638 5.344960 44 H 2.720259 1.089659 2.184909 2.813076 4.225133 45 H 3.297630 1.089279 2.176735 2.737722 4.183439 46 H 6.079784 4.222640 2.784074 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171218 1.091845 48 H 5.884008 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533146 1.473565 4.226175 0.000000 21 C 4.717568 3.027139 2.500932 3.716509 1.399115 22 C 5.973059 4.402204 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933603 3.763196 2.452122 2.418946 25 C 4.161040 3.753896 2.487158 3.717369 1.398334 26 C 3.869691 6.254444 5.761901 10.288422 6.767348 27 C 4.877297 7.243256 6.561707 10.530325 7.377807 28 C 6.126836 8.530620 7.910372 11.865953 8.755125 29 C 6.576015 8.989334 8.553929 12.910047 9.549221 30 C 5.870151 8.219091 7.962902 12.722843 9.093086 31 C 4.531459 6.861647 6.611898 11.479228 7.764553 32 H 6.785706 7.984587 7.082752 8.880400 7.163806 33 H 5.739849 7.647296 7.230532 11.274148 8.085519 34 H 2.440572 4.189881 3.175282 7.094583 3.780693 35 H 2.120352 4.267125 4.331997 9.797952 5.703133 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820226 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631903 2.673274 3.401500 40 H 3.784570 4.022158 2.686850 4.590147 2.148079 41 H 4.899744 7.145533 6.290536 9.775017 6.920294 42 H 7.639172 10.054604 9.629455 13.928005 10.619018 43 H 6.510930 8.775449 8.659523 13.611428 9.864674 44 H 3.387562 5.160648 5.010430 9.858840 6.122925 45 H 2.569591 3.956125 3.547223 8.105877 4.479197 46 H 2.769332 4.791468 4.198186 8.597365 5.102169 47 H 2.685133 4.464758 4.392194 9.447962 5.588139 48 H 3.436934 5.698759 5.407202 10.257753 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031822 9.070824 9.025835 7.925231 6.718588 27 C 8.702346 9.609263 9.365975 8.151930 7.069592 28 C 10.082449 10.990675 10.724884 9.489885 8.430604 29 C 10.839058 11.846239 11.706684 10.527063 9.387253 30 C 10.316601 11.422689 11.445184 10.360504 9.133010 31 C 8.963086 10.091949 10.173925 9.140503 7.882365 32 H 7.931983 8.370518 8.093640 7.335677 6.839929 33 H 9.088244 10.046393 10.107007 9.216766 8.168267 34 H 5.105088 5.995785 5.839286 4.726794 3.539109 35 H 6.797047 8.065453 8.393847 7.543034 6.170831 36 H 2.929241 4.246302 5.260326 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263745 9.056416 8.681519 7.414565 6.433127 42 H 11.915771 12.912212 12.744273 11.544223 10.425866 43 H 11.040888 12.199058 12.305125 11.267119 10.007135 44 H 7.076813 8.229027 8.539984 7.771993 6.543500 45 H 5.409923 6.503105 6.797985 6.086286 4.904964 46 H 6.455289 7.444991 7.325313 6.172277 4.940617 47 H 6.782593 7.941474 8.097256 7.135678 5.821625 48 H 7.837338 8.942414 8.944935 7.838004 6.554863 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626330 5.613493 6.430418 7.190280 7.201257 33 H 3.165508 3.688675 4.093330 4.082873 3.605990 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.308989 8.318910 9.601048 10.029751 9.215687 37 H 8.331527 9.142530 10.508400 11.151092 10.504478 38 H 10.046113 10.630302 12.013465 12.838997 12.368963 39 H 8.149197 8.191942 9.477363 10.607111 10.581933 40 H 5.904999 6.139362 7.478317 8.484653 8.322850 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987981 4.920355 4.975475 4.040176 45 H 3.461001 4.488554 5.708032 6.129182 5.423435 46 H 3.319640 3.649068 4.727849 5.433582 5.217391 47 H 4.007876 4.724285 5.633891 5.957079 5.405071 48 H 2.671969 3.194763 3.927384 4.236569 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466851 0.000000 33 H 3.108907 4.161388 0.000000 34 H 4.434594 5.023624 4.981153 0.000000 35 H 2.827907 7.126654 4.780199 3.483848 0.000000 36 H 7.860912 8.795487 8.574458 5.230528 5.211482 37 H 9.129053 8.393078 9.261674 5.632867 6.806449 38 H 11.022798 9.123195 10.880925 7.017987 8.931545 39 H 9.437740 7.382230 9.493441 5.012839 8.081814 40 H 7.130773 6.479376 7.590667 2.756828 5.632944 41 H 3.363415 5.279301 4.251848 3.182748 4.521279 42 H 3.383811 7.968647 4.847222 6.933353 6.052419 43 H 2.132497 7.987043 4.103279 6.554115 4.562709 44 H 2.800015 5.158782 2.677968 3.644751 2.561300 45 H 4.098947 4.602352 3.784049 2.559311 3.028774 46 H 4.242228 7.415055 6.258972 2.653785 3.060115 47 H 4.428844 8.596128 6.840304 3.881961 2.514162 48 H 3.069509 7.887985 5.750313 3.754775 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708600 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744362 4.292300 4.950951 2.470218 0.000000 41 H 8.221482 8.815201 10.099817 7.351950 5.456936 42 H 11.091019 12.233348 13.910159 11.583263 9.503009 43 H 9.723185 11.144951 13.113461 11.541379 9.239352 44 H 6.056303 7.087363 9.032862 8.286875 6.107839 45 H 4.864588 5.513131 7.318932 6.656165 4.598786 46 H 5.799024 6.885483 8.468964 6.399539 4.061847 47 H 5.351727 6.963019 8.869596 7.555362 5.164380 48 H 6.691924 8.110868 9.929640 8.105650 5.719869 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974581 4.513875 0.000000 45 H 4.571387 7.186942 6.069496 1.770132 0.000000 46 H 3.490851 6.387301 6.050754 4.763303 4.411551 47 H 4.893553 6.870191 5.983267 4.909139 4.829103 48 H 3.557950 5.131633 4.544971 4.417827 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724516 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520111975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000008 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2852 2398. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2208. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1399 612. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000269 0.000000784 0.000000253 2 9 0.000000264 0.000001168 0.000000684 3 9 -0.000000270 0.000000379 -0.000000152 4 8 -0.000000184 -0.000000095 -0.000000100 5 7 0.000000781 -0.000000364 0.000000624 6 7 0.000000642 -0.000000371 0.000000087 7 7 0.000001458 -0.000000360 0.000000421 8 7 -0.000000394 0.000000052 0.000000076 9 7 -0.000000435 -0.000002132 -0.000001092 10 6 0.000000841 -0.000000956 0.000000365 11 6 0.000000481 -0.000000258 0.000000537 12 6 0.000000543 0.000000233 0.000000345 13 6 0.000000086 0.000000433 0.000000066 14 6 -0.000000115 0.000000734 0.000000037 15 6 -0.000000668 0.000000795 -0.000000101 16 6 0.000000166 0.000000313 0.000000141 17 6 0.000000139 0.000000199 0.000000045 18 6 -0.000000055 -0.000000088 -0.000000143 19 6 -0.000000433 -0.000001764 -0.000000972 20 6 -0.000000273 -0.000000473 -0.000000485 21 6 -0.000000059 -0.000000686 -0.000000446 22 6 -0.000000229 -0.000001061 -0.000000465 23 6 -0.000000369 -0.000001339 -0.000000675 24 6 -0.000000515 -0.000001142 -0.000000924 25 6 -0.000000567 -0.000000690 -0.000000524 26 6 0.000000049 0.000000569 0.000000152 27 6 -0.000000365 0.000000442 0.000000208 28 6 -0.000000244 0.000000562 0.000000235 29 6 -0.000000009 0.000000979 0.000000265 30 6 0.000000047 0.000001168 0.000000611 31 6 0.000000506 0.000000711 0.000000481 32 1 0.000001000 -0.000001109 0.000000173 33 1 0.000000926 0.000000251 0.000000595 34 1 -0.000000153 -0.000000110 -0.000000191 35 1 -0.000000033 0.000000945 0.000000394 36 1 -0.000000082 0.000000256 0.000000089 37 1 0.000000068 -0.000000491 -0.000000124 38 1 -0.000000047 -0.000001212 -0.000000518 39 1 -0.000000616 -0.000001393 -0.000000950 40 1 -0.000000511 -0.000000661 -0.000000527 41 1 -0.000000303 0.000000112 -0.000000183 42 1 -0.000000058 0.000001112 0.000000374 43 1 0.000000251 0.000001437 0.000000715 44 1 0.000000684 0.000000428 0.000000612 45 1 0.000000491 0.000000083 0.000000287 46 1 -0.000000767 0.000000571 -0.000000257 47 1 -0.000000756 0.000001046 -0.000000068 48 1 -0.000000643 0.000000994 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000056 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= -2.91D-11 DEPred=-5.09D-11 R= 5.72D-01 Trust test= 5.72D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.62337531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.174972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926460 6.673687 2 9 0 -1.989206 10.819235 2.821670 3 9 0 2.367828 9.375977 -0.054673 4 8 0 1.084458 8.418401 4.470093 5 7 0 1.125811 11.197565 5.089233 6 7 0 2.143304 10.918567 5.935472 7 7 0 2.702027 12.623196 4.566728 8 7 0 -0.492367 7.381513 6.489985 9 7 0 3.769349 4.254654 11.990027 10 6 0 3.060278 11.796725 5.583489 11 6 0 1.480113 12.213151 4.284113 12 6 0 -0.101835 10.427969 5.115943 13 6 0 -0.055081 9.191364 4.179759 14 6 0 -1.351208 8.339293 4.373914 15 6 0 -1.368998 7.117968 3.444000 16 6 0 -1.478379 7.879595 5.803378 17 6 0 -2.193855 7.228679 8.034186 18 6 0 -0.874546 7.012722 7.765496 19 6 0 2.985411 4.722457 11.278558 20 6 0 0.121010 6.429785 8.682255 21 6 0 -0.114451 6.371347 10.060175 22 6 0 0.818239 5.810027 10.914136 23 6 0 2.013893 5.301802 10.397207 24 6 0 2.264394 5.361793 9.023722 25 6 0 1.322451 5.922291 8.177946 26 6 0 0.069881 9.649345 2.730044 27 6 0 1.179058 9.294871 1.966315 28 6 0 1.283549 9.734268 0.658472 29 6 0 0.320781 10.524752 0.057932 30 6 0 -0.791028 10.885627 0.808382 31 6 0 -0.892843 10.445718 2.114709 32 1 0 4.018850 11.848127 6.080671 33 1 0 0.825004 12.618447 3.526633 34 1 0 0.912616 7.973336 5.323022 35 1 0 -2.207698 8.974825 4.140712 36 1 0 -2.744117 7.002893 8.934800 37 1 0 -1.027523 6.782141 10.475302 38 1 0 0.628916 5.770834 11.980389 39 1 0 3.191646 4.967571 8.624546 40 1 0 1.511192 5.963436 7.112493 41 1 0 1.954050 8.677413 2.399056 42 1 0 0.441166 10.847246 -0.969018 43 1 0 -1.579478 11.502586 0.394504 44 1 0 -0.929778 11.081051 4.841440 45 1 0 -0.239989 10.104711 6.146936 46 1 0 -0.486895 6.499188 3.616911 47 1 0 -2.260002 6.514164 3.627463 48 1 0 -1.377283 7.427922 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917727 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647794 4.234230 4.799739 0.000000 5 N 5.482015 3.871472 5.596477 2.847595 0.000000 6 N 5.977137 5.175255 6.189655 3.085339 1.352499 7 N 7.665647 5.320447 5.658044 4.506236 2.188582 8 N 2.551362 5.245473 7.415602 2.764323 4.375255 9 N 9.342020 12.661494 13.163092 9.005267 10.139688 10 C 7.254596 5.837843 6.174818 4.068978 2.084573 11 C 6.630325 4.014712 5.259530 3.819850 1.343563 12 C 4.117871 2.996488 5.825906 2.421317 1.449174 13 C 4.045187 2.869705 4.882108 1.407236 2.499298 14 C 2.847117 2.994430 5.875229 2.438848 3.849289 15 C 3.697791 3.804120 5.594925 2.960311 5.057072 16 C 1.734565 4.218176 7.165837 2.938723 4.277936 17 C 1.718387 6.332795 9.531498 4.986535 5.953569 18 C 2.540037 6.338250 8.789368 4.083297 5.355065 19 C 8.187406 11.551470 12.266979 7.976768 9.148382 20 C 3.984808 7.620153 9.490108 4.756589 6.054021 21 C 4.699682 8.700251 10.839726 6.072630 7.038530 22 C 6.072288 9.922798 11.637525 6.957024 7.940383 23 C 6.758192 10.190958 11.223456 6.760749 7.982688 24 C 6.291553 9.292051 9.926813 5.609870 7.129713 25 C 4.977348 7.977269 8.988702 4.476090 6.116154 26 C 5.273583 2.369995 3.620764 2.360585 3.012930 27 C 6.427568 3.618454 2.346091 2.654440 3.657279 28 C 7.590283 4.070320 1.346331 4.037276 4.668807 29 C 7.835928 3.614001 2.350057 4.948442 5.139527 30 C 6.923990 2.343793 3.605867 4.797164 4.700772 31 C 5.610626 1.356952 4.059869 3.683418 3.672605 32 H 8.042890 6.912050 6.817613 4.792457 3.126637 33 H 6.810440 3.413783 5.071456 4.312518 2.133332 34 H 4.118732 4.772469 5.744966 0.977292 3.239717 35 H 2.847545 2.278038 6.220740 3.355054 4.117347 36 H 2.453639 7.246013 10.610096 6.049402 6.881861 37 H 4.423391 8.706379 11.363836 6.572697 7.289895 38 H 6.768912 10.780679 12.683201 7.976320 8.785463 39 H 7.115216 9.734298 9.769419 5.797236 7.455128 40 H 4.919300 7.364965 7.984204 3.631973 5.624785 41 H 6.569797 4.507246 2.584567 2.261078 3.778121 42 H 8.867532 4.502978 2.590885 5.991413 6.106870 43 H 7.360223 2.554600 4.506157 5.763608 5.426979 44 H 4.183789 2.295736 6.144379 3.359278 2.073746 45 H 3.538270 3.824617 6.766957 2.722058 2.044132 46 H 4.193680 4.642429 5.468627 2.623061 5.181052 47 H 3.433611 4.388196 6.570000 3.939741 5.961103 48 H 4.592896 3.472054 4.882126 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445784 6.432597 0.000000 9 N 9.149284 11.237305 7.628232 0.000000 10 C 1.317533 1.358382 5.739086 9.921156 0.000000 11 C 2.200626 1.319500 5.665799 11.311914 2.087753 12 C 2.439870 3.603096 3.364729 10.017431 3.477219 13 C 3.301311 4.419146 2.967141 9.999882 4.296955 14 C 4.615488 5.900654 2.476431 10.045375 5.733944 15 C 5.743540 6.938393 3.180560 10.374765 6.788716 16 C 4.729629 6.442580 1.300667 8.885577 5.999305 17 C 6.068840 8.068068 2.302819 7.749407 7.380980 18 C 5.264222 7.382507 1.381664 6.857067 6.567395 19 C 8.224932 10.370663 6.488139 1.157405 9.082108 20 C 5.637700 7.871312 2.467400 5.383580 6.858986 21 C 6.541242 8.786132 3.729546 4.825828 7.717146 22 C 7.255349 9.500396 4.874461 3.505107 8.323646 23 C 7.174391 9.384606 5.086543 2.591374 8.151738 24 C 6.358434 8.531371 4.254271 3.505655 7.340094 25 C 5.537623 7.736036 2.876127 4.827037 6.652835 26 C 4.023031 4.375545 4.426776 11.337374 4.657882 27 C 4.395493 4.489914 5.188274 11.514695 4.783535 28 C 5.476173 5.062850 6.534209 12.830024 5.627281 29 C 6.166211 5.513895 7.205031 13.913362 6.297185 30 C 5.907490 5.417171 6.681963 13.776648 6.201960 31 C 4.903061 4.865891 5.356564 12.553375 5.429993 32 H 2.098294 2.150995 6.361545 9.625153 1.081061 33 H 3.229553 2.145934 6.159740 12.257701 3.146797 34 H 3.250242 5.039362 1.919905 8.150980 4.393017 35 H 5.092201 6.131680 3.316638 10.936949 6.147869 36 H 6.943728 8.962608 3.345273 7.701459 8.240334 37 H 6.911890 9.107069 4.065512 5.629615 8.110857 38 H 8.082917 10.306067 5.830617 3.487293 9.118290 39 H 6.613962 8.678376 4.894427 3.488331 7.476805 40 H 5.132082 7.228513 2.532332 5.639996 6.226136 41 H 4.191042 4.563713 4.939637 10.716475 4.592871 42 H 7.111564 6.237786 8.277652 14.915626 7.120155 43 H 6.700934 6.082311 7.437738 14.683277 6.967024 44 H 3.266059 3.955210 4.073771 10.944578 4.121089 45 H 2.527283 4.182735 2.756299 9.189106 3.751285 46 H 5.641328 6.969565 3.005509 9.657257 6.671863 47 H 6.641895 7.926173 3.474315 10.554190 7.748346 48 H 6.090533 6.952416 4.187076 11.338836 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391004 1.551714 0.000000 14 C 4.799086 2.544427 1.563224 0.000000 15 C 5.897806 3.918827 2.562556 1.535152 0.000000 16 C 5.462651 2.976853 2.526391 1.506938 2.481673 17 C 7.239202 4.809173 4.825255 3.916772 4.665024 18 C 6.686472 4.391028 4.274987 3.672850 4.350963 19 C 10.358508 8.947726 8.922369 8.919747 9.277912 20 C 7.391762 5.362250 5.284865 4.937150 5.489356 21 C 8.368525 6.395450 6.521910 6.142959 6.775330 22 C 9.240957 7.469336 7.586038 7.340177 7.892886 23 C 9.242381 7.658045 7.620106 7.538589 7.942890 24 C 8.367801 6.821724 6.596177 6.599909 6.886144 25 C 7.400116 5.630772 5.345084 5.240326 5.575283 26 C 3.313154 2.515603 1.525463 2.537329 2.997995 27 C 3.738874 3.583957 2.536365 3.621037 3.662656 28 C 4.396450 4.719063 3.806066 4.763655 4.651903 29 C 4.696312 5.076558 4.348408 5.118542 5.091855 30 C 4.359026 4.386287 3.844259 4.417085 4.634198 31 C 3.668931 3.103774 2.557280 3.122680 3.614922 32 H 3.131461 4.464034 5.221951 6.637957 7.639067 33 H 1.080374 2.860617 3.598058 4.874930 5.922478 34 H 4.401979 2.664060 1.930564 2.481860 3.077033 35 H 4.909916 2.738131 2.163833 1.091722 2.153310 36 H 8.162096 5.770310 5.884789 4.952559 5.661544 37 H 8.609003 6.547648 6.810570 6.305270 7.047595 38 H 10.072768 8.327277 8.545040 8.268999 8.869969 39 H 8.617838 7.278273 6.938140 7.076292 7.229227 40 H 6.860002 5.149769 4.633967 4.619290 4.804817 41 H 4.034786 3.830481 2.733433 3.865116 3.816599 42 H 5.526345 6.123511 5.431216 6.168416 6.054663 43 H 4.999506 5.062629 4.689743 5.088638 5.344961 44 H 2.720265 1.089659 2.184910 2.813080 4.225136 45 H 3.297632 1.089279 2.176735 2.737721 4.183438 46 H 6.079774 4.222640 2.784075 2.169349 1.091280 47 H 6.848219 4.710746 3.511995 2.171218 1.091845 48 H 5.884002 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027139 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771728 2.451988 2.418992 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717370 1.398334 26 C 3.869691 6.254442 5.761901 10.288423 6.767348 27 C 4.877297 7.243255 6.561706 10.530325 7.377806 28 C 6.126836 8.530619 7.910371 11.865952 8.755124 29 C 6.576015 8.989333 8.553929 12.910048 9.549220 30 C 5.870150 8.219089 7.962902 12.722844 9.093086 31 C 4.531459 6.861645 6.611897 11.479229 7.764552 32 H 6.785696 7.984562 7.082733 8.880383 7.163786 33 H 5.739848 7.647296 7.230531 11.274146 8.085517 34 H 2.440571 4.189879 3.175281 7.094583 3.780693 35 H 2.120352 4.267125 4.331997 9.797952 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742039 2.723898 4.581611 2.158310 38 H 6.858792 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022155 2.686849 4.590148 2.148078 41 H 4.899744 7.145533 6.290535 9.775017 6.920294 42 H 7.639172 10.054603 9.629455 13.928006 10.619017 43 H 6.510930 8.775447 8.659522 13.611429 9.864674 44 H 3.387567 5.160648 5.010434 9.858850 6.122932 45 H 2.569588 3.956118 3.547224 8.105888 4.479202 46 H 2.769332 4.791470 4.198184 8.597356 5.102164 47 H 2.685133 4.464763 4.392193 9.447954 5.588135 48 H 3.436935 5.698761 5.407200 10.257747 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031816 9.070820 9.025836 7.925236 6.718593 27 C 8.702340 9.609258 9.365975 8.151935 7.069598 28 C 10.082443 10.990671 10.724884 9.489889 8.430609 29 C 10.839053 11.846234 11.706684 10.527068 9.387258 30 C 10.316596 11.422685 11.445185 10.360509 9.133015 31 C 8.963081 10.091945 10.173926 9.140508 7.882370 32 H 7.931945 8.370481 8.093622 7.335680 6.839932 33 H 9.088234 10.046384 10.107005 9.216770 8.168272 34 H 5.105082 5.995780 5.839287 4.726800 3.539116 35 H 6.797045 8.065452 8.393847 7.543036 6.170832 36 H 2.929243 4.246303 5.260324 5.271271 4.275220 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263739 9.056411 8.681518 7.414570 6.433132 42 H 11.915766 12.912208 12.744273 11.544228 10.425871 43 H 11.040884 12.199055 12.305126 11.267124 10.007140 44 H 7.076812 8.229028 8.539993 7.772009 6.543517 45 H 5.409918 6.503104 6.797995 6.086304 4.904983 46 H 6.455286 7.444986 7.325305 6.172265 4.940606 47 H 6.782593 7.941472 8.097249 7.135665 5.821613 48 H 7.837336 8.942411 8.944929 7.837996 6.554855 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626341 5.613507 6.430437 7.190301 7.201275 33 H 3.165491 3.688645 4.093299 4.082852 3.605982 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094208 36 H 7.308987 8.318909 9.601047 10.029749 9.215685 37 H 8.331517 9.142520 10.508390 11.151083 10.504469 38 H 10.046106 10.630295 12.013457 12.838990 12.368957 39 H 8.149207 8.191951 9.477371 10.607120 10.581942 40 H 5.905011 6.139374 7.478327 8.484663 8.322859 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987978 4.920351 4.975471 4.040173 45 H 3.461001 4.488554 5.708032 6.129181 5.423433 46 H 3.319641 3.649069 4.727851 5.433584 5.217392 47 H 4.007876 4.724286 5.633891 5.957080 5.405071 48 H 2.671969 3.194763 3.927385 4.236570 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466865 0.000000 33 H 3.108903 4.161389 0.000000 34 H 4.434594 5.023618 4.981139 0.000000 35 H 2.827907 7.126655 4.780205 3.483847 0.000000 36 H 7.860910 8.795458 8.574459 5.230526 5.211482 37 H 9.129044 8.393026 9.261659 5.632857 6.806446 38 H 11.022791 9.123148 10.880912 7.017980 8.931544 39 H 9.437750 7.382250 9.493451 5.012850 8.081817 40 H 7.130783 6.479398 7.590679 2.756845 5.632946 41 H 3.363415 5.279311 4.251814 3.182748 4.521279 42 H 3.383811 7.968670 4.847201 6.933353 6.052419 43 H 2.132497 7.987063 4.103281 6.554115 4.562709 44 H 2.800013 5.158781 2.677978 3.644753 2.561306 45 H 4.098946 4.602347 3.784054 2.559315 3.028772 46 H 4.242228 7.415052 6.258958 2.653781 3.060115 47 H 4.428844 8.596126 6.840299 3.881959 2.514162 48 H 3.069509 7.887988 5.750303 3.754772 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708602 2.455976 0.000000 39 H 6.282681 4.951701 4.298197 0.000000 40 H 4.744358 4.292300 4.950952 2.470218 0.000000 41 H 8.221481 8.815191 10.099808 7.351959 5.456948 42 H 11.091018 12.233339 13.910153 11.583271 9.503018 43 H 9.723183 11.144943 13.113456 11.541388 9.239361 44 H 6.056302 7.087354 9.032858 8.286897 6.107863 45 H 4.864578 5.513115 7.318925 6.656191 4.598814 46 H 5.799027 6.885483 8.468961 6.399525 4.061831 47 H 5.351733 6.963025 8.869597 7.555346 5.164362 48 H 6.691927 8.110868 9.929638 8.105640 5.719859 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974577 4.513872 0.000000 45 H 4.571388 7.186941 6.069494 1.770132 0.000000 46 H 3.490852 6.387303 6.050755 4.763306 4.411551 47 H 4.893553 6.870193 5.983268 4.909143 4.829102 48 H 3.557950 5.131634 4.544972 4.417830 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724516 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523291146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000000666 0.000000343 2 9 0.000000423 0.000001111 0.000000651 3 9 -0.000000272 0.000000359 -0.000000119 4 8 0.000000018 -0.000000136 -0.000000170 5 7 0.000000690 0.000000171 0.000000300 6 7 0.000000901 -0.000000866 0.000000318 7 7 0.000000779 -0.000000446 0.000000605 8 7 -0.000000299 0.000000284 -0.000000392 9 7 -0.000000523 -0.000002056 -0.000001180 10 6 0.000000999 -0.000000715 0.000000096 11 6 0.000000931 -0.000000234 0.000000449 12 6 0.000000523 0.000000163 0.000000349 13 6 -0.000000189 0.000000201 0.000000301 14 6 -0.000000155 0.000000812 0.000000180 15 6 -0.000000725 0.000000831 -0.000000029 16 6 0.000000181 0.000000296 0.000000069 17 6 -0.000000202 0.000000261 0.000000029 18 6 -0.000000307 -0.000000096 0.000000074 19 6 -0.000000361 -0.000001840 -0.000000880 20 6 -0.000000237 -0.000000499 -0.000000352 21 6 -0.000000135 -0.000000708 -0.000000201 22 6 -0.000000248 -0.000001075 -0.000000534 23 6 -0.000000325 -0.000001334 -0.000000807 24 6 -0.000000459 -0.000001148 -0.000000781 25 6 -0.000000292 -0.000000776 -0.000000586 26 6 0.000000023 0.000000580 0.000000302 27 6 0.000000071 0.000000300 -0.000000119 28 6 -0.000000417 0.000000687 0.000000161 29 6 0.000000032 0.000000919 0.000000347 30 6 0.000000235 0.000001114 0.000000498 31 6 -0.000000097 0.000001104 0.000000395 32 1 0.000001004 -0.000001166 0.000000193 33 1 0.000000978 0.000000219 0.000000770 34 1 -0.000000189 -0.000000149 -0.000000124 35 1 0.000000008 0.000000970 0.000000374 36 1 -0.000000038 0.000000252 0.000000049 37 1 0.000000077 -0.000000547 -0.000000151 38 1 -0.000000078 -0.000001248 -0.000000504 39 1 -0.000000641 -0.000001324 -0.000000941 40 1 -0.000000498 -0.000000612 -0.000000597 41 1 -0.000000292 0.000000069 -0.000000143 42 1 -0.000000065 0.000001091 0.000000437 43 1 0.000000285 0.000001417 0.000000772 44 1 0.000000614 0.000000461 0.000000535 45 1 0.000000431 0.000000037 0.000000394 46 1 -0.000000713 0.000000534 -0.000000250 47 1 -0.000000731 0.000001062 -0.000000074 48 1 -0.000000644 0.000001002 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000075 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= 8.19D-12 DEPred=-5.17D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.23199688D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 0.00000 -0.00001 -0.00001 1.89730 A17 1.85718 0.00000 0.00000 0.00001 0.00001 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14058 D30 0.92707 0.00000 0.00000 0.00002 0.00002 0.92709 D31 3.04215 0.00000 0.00000 0.00002 0.00002 3.04218 D32 -1.12244 0.00000 0.00000 0.00002 0.00002 -1.12242 D33 3.05282 0.00000 0.00000 0.00002 0.00002 3.05284 D34 -1.11528 0.00000 0.00000 0.00002 0.00002 -1.11526 D35 1.00331 0.00000 0.00000 0.00002 0.00002 1.00333 D36 -1.14007 0.00000 0.00000 0.00001 0.00001 -1.14005 D37 0.97502 -0.00000 0.00000 0.00001 0.00001 0.97503 D38 3.09360 0.00000 0.00000 0.00001 0.00001 3.09362 D39 -1.05514 0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D41 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 -1.07949 0.00000 0.00000 -0.00000 -0.00000 -1.07950 D48 -0.01002 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-0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.010954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926418 6.673671 2 9 0 -1.989180 10.819263 2.821694 3 9 0 2.367811 9.375954 -0.054688 4 8 0 1.084456 8.418365 4.470077 5 7 0 1.125837 11.197550 5.089221 6 7 0 2.143376 10.918518 5.935395 7 7 0 2.702011 12.623225 4.566712 8 7 0 -0.492368 7.381519 6.489992 9 7 0 3.769348 4.254701 11.990060 10 6 0 3.060323 11.796703 5.583411 11 6 0 1.480089 12.213181 4.284136 12 6 0 -0.101805 10.427949 5.115952 13 6 0 -0.055072 9.191350 4.179759 14 6 0 -1.351211 8.339298 4.373917 15 6 0 -1.369029 7.117981 3.443994 16 6 0 -1.478380 7.879589 5.803378 17 6 0 -2.193870 7.228639 8.034172 18 6 0 -0.874554 7.012708 7.765495 19 6 0 2.985408 4.722492 11.278586 20 6 0 0.121003 6.429783 8.682261 21 6 0 -0.114489 6.371294 10.060174 22 6 0 0.818202 5.809986 10.914142 23 6 0 2.013890 5.301824 10.397228 24 6 0 2.264422 5.361867 9.023750 25 6 0 1.322478 5.922352 8.177967 26 6 0 0.069887 9.649340 2.730046 27 6 0 1.179054 9.294854 1.966308 28 6 0 1.283542 9.734258 0.658466 29 6 0 0.320782 10.524760 0.057938 30 6 0 -0.791016 10.885648 0.808398 31 6 0 -0.892829 10.445732 2.114723 32 1 0 4.018920 11.848090 6.080547 33 1 0 0.824937 12.618511 3.526711 34 1 0 0.912619 7.973312 5.323013 35 1 0 -2.207692 8.974846 4.140728 36 1 0 -2.744139 7.002837 8.934778 37 1 0 -1.027589 6.782037 10.475291 38 1 0 0.628852 5.770753 11.980388 39 1 0 3.191700 4.967694 8.624586 40 1 0 1.511245 5.963534 7.112520 41 1 0 1.954040 8.677382 2.399038 42 1 0 0.441165 10.847258 -0.969011 43 1 0 -1.579460 11.502621 0.394529 44 1 0 -0.929752 11.081032 4.841466 45 1 0 -0.239943 10.104684 6.146945 46 1 0 -0.486933 6.499187 3.616891 47 1 0 -2.260040 6.514189 3.627462 48 1 0 -1.377320 7.427942 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647805 4.234232 4.799737 0.000000 5 N 5.482059 3.871448 5.596473 2.847617 0.000000 6 N 5.977214 5.175230 6.189586 3.085325 1.352499 7 N 7.665689 5.320399 5.658073 4.506292 2.188582 8 N 2.551362 5.245468 7.415607 2.764322 4.375253 9 N 9.342021 12.661479 13.163112 9.005270 10.139669 10 C 7.254665 5.837803 6.174768 4.068996 2.084573 11 C 6.630350 4.014669 5.259591 3.819912 1.343563 12 C 4.117905 2.996486 5.825909 2.421321 1.449174 13 C 4.045202 2.869706 4.882109 1.407237 2.499301 14 C 2.847115 2.994432 5.875230 2.438847 3.849289 15 C 3.697763 3.804121 5.594926 2.960310 5.057076 16 C 1.734566 4.218179 7.165838 2.938725 4.277948 17 C 1.718386 6.332804 9.531503 4.986546 5.953608 18 C 2.540037 6.338250 8.789376 4.083304 5.355083 19 C 8.187407 11.551457 12.266998 7.976772 9.148367 20 C 3.984808 7.620147 9.490118 4.756595 6.054026 21 C 4.699680 8.700257 10.839752 6.072656 7.038575 22 C 6.072287 9.922800 11.637553 6.957047 7.940415 23 C 6.758193 10.190947 11.223473 6.760753 7.982679 24 C 6.291556 9.292029 9.926814 5.609852 7.129663 25 C 4.977352 7.977247 8.988699 4.476068 6.116105 26 C 5.273593 2.369995 3.620765 2.360584 3.012921 27 C 6.427574 3.618454 2.346091 2.654439 3.657276 28 C 7.590286 4.070319 1.346332 4.037275 4.668798 29 C 7.835933 3.614001 2.350057 4.948441 5.139511 30 C 6.923998 2.343793 3.605867 4.797163 4.700750 31 C 5.610638 1.356952 4.059869 3.683418 3.672585 32 H 8.042972 6.912009 6.817530 4.792463 3.126637 33 H 6.810439 3.413737 5.071592 4.312599 2.133332 34 H 4.118745 4.772470 5.744968 0.977292 3.239727 35 H 2.847545 2.278040 6.220742 3.355054 4.117338 36 H 2.453638 7.246024 10.610100 6.049415 6.881907 37 H 4.423388 8.706400 11.363873 6.572739 7.289976 38 H 6.768909 10.780687 12.683238 7.976352 8.785517 39 H 7.115220 9.734265 9.769408 5.797201 7.455045 40 H 4.919307 7.364934 7.984184 3.631921 5.624696 41 H 6.569802 4.507247 2.584566 2.261076 3.778128 42 H 8.867535 4.502978 2.590885 5.991413 6.106853 43 H 7.360232 2.554600 4.506157 5.763608 5.426954 44 H 4.183806 2.295733 6.144391 3.359280 2.073742 45 H 3.538321 3.824624 6.766955 2.722057 2.044136 46 H 4.193654 4.642428 5.468624 2.623059 5.181061 47 H 3.433566 4.388198 6.570003 3.939739 5.961105 48 H 4.592870 3.472054 4.882130 3.366872 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432615 0.000000 9 N 9.149274 11.237326 7.628235 0.000000 10 C 1.317533 1.358382 5.739107 9.921173 0.000000 11 C 2.200627 1.319500 5.665804 11.311913 2.087752 12 C 2.439873 3.603094 3.364707 10.017394 3.477220 13 C 3.301294 4.419164 2.967135 9.999875 4.296951 14 C 4.615487 5.900662 2.476434 10.045382 5.733947 15 C 5.743531 6.938413 3.180580 10.374803 6.788719 16 C 4.729655 6.442600 1.300666 8.885578 5.999333 17 C 6.068919 8.068116 2.302819 7.749408 7.381056 18 C 5.264268 7.382542 1.381665 6.857068 6.567447 19 C 8.224928 10.370687 6.488142 1.157405 9.082130 20 C 5.637731 7.871345 2.467401 5.383581 6.859031 21 C 6.541330 8.786207 3.729551 4.825828 7.717247 22 C 7.255419 9.500465 4.874465 3.505107 8.323736 23 C 7.174397 9.384633 5.086546 2.591374 8.151767 24 C 6.358378 8.531354 4.254270 3.505655 7.340062 25 C 5.537570 7.736018 2.876125 4.827037 6.652807 26 C 4.022988 4.375547 4.426775 11.337372 4.657850 27 C 4.395436 4.489939 5.188277 11.514703 4.783498 28 C 5.476108 5.062862 6.534212 12.830035 5.627229 29 C 6.166149 5.513878 7.205033 13.913368 6.297124 30 C 5.907439 5.417134 6.681962 13.776645 6.201901 31 C 4.903020 4.865861 5.356561 12.553368 5.429947 32 H 2.098294 2.150995 6.361573 9.625185 1.081061 33 H 3.229553 2.145934 6.159741 12.257698 3.146797 34 H 3.250233 5.039405 1.919908 8.150981 4.393035 35 H 5.092198 6.131665 3.316636 10.936947 6.147861 36 H 6.943822 8.962662 3.345274 7.701461 8.240424 37 H 6.912029 9.107179 4.065520 5.629614 8.111004 38 H 8.083020 10.306161 5.830622 3.487294 9.118412 39 H 6.613852 8.678323 4.894425 3.488332 7.476722 40 H 5.131966 7.228454 2.532328 5.639995 6.226048 41 H 4.190986 4.563765 4.939643 10.716490 4.592848 42 H 7.111499 6.237765 8.277654 14.915634 7.120089 43 H 6.700886 6.082257 7.437736 14.683270 6.966962 44 H 3.266069 3.955194 4.073737 10.944530 4.121088 45 H 2.527308 4.182736 2.756270 9.189054 3.751300 46 H 5.641318 6.969603 3.005536 9.657308 6.671874 47 H 6.641893 7.926189 3.474336 10.554234 7.748352 48 H 6.090514 6.952432 4.187095 11.338876 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391029 1.551714 0.000000 14 C 4.799092 2.544424 1.563222 0.000000 15 C 5.897828 3.918825 2.562556 1.535152 0.000000 16 C 5.462660 2.976853 2.526393 1.506939 2.481673 17 C 7.239227 4.809192 4.825265 3.916772 4.665012 18 C 6.686488 4.391024 4.274989 3.672853 4.350973 19 C 10.358511 8.947691 8.922362 8.919754 9.277948 20 C 7.391773 5.362232 5.284863 4.937154 5.489376 21 C 8.368568 6.395462 6.521926 6.142967 6.775341 22 C 9.240995 7.469337 7.586049 7.340185 7.892904 23 C 9.242385 7.658015 7.620100 7.538596 7.942923 24 C 8.367773 6.821664 6.596154 6.599913 6.886187 25 C 7.400088 5.630713 5.345059 5.240328 5.575324 26 C 3.313177 2.515603 1.525463 2.537329 2.997996 27 C 3.738927 3.583959 2.536365 3.621037 3.662658 28 C 4.396495 4.719064 3.806066 4.763655 4.651903 29 C 4.696329 5.076560 4.348409 5.118543 5.091855 30 C 4.359015 4.386288 3.844260 4.417085 4.634197 31 C 3.668919 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221941 6.637959 7.639066 33 H 1.080374 2.860612 3.598100 4.874940 5.922513 34 H 4.402020 2.664052 1.930563 2.481865 3.077047 35 H 4.909899 2.738125 2.163832 1.091723 2.153310 36 H 8.162123 5.770334 5.884800 4.952558 5.661528 37 H 8.609075 6.547692 6.810602 6.305281 7.047594 38 H 10.072824 8.327294 8.545060 8.269007 8.869982 39 H 8.617784 7.278191 6.938103 7.076294 7.229281 40 H 6.859943 5.149681 4.633921 4.619292 4.804873 41 H 4.034860 3.830483 2.733434 3.865117 3.816602 42 H 5.526360 6.123513 5.431217 6.168416 6.054662 43 H 4.999477 5.062629 4.689744 5.088638 5.344959 44 H 2.720241 1.089659 2.184907 2.813064 4.225123 45 H 3.297624 1.089279 2.176736 2.737724 4.183441 46 H 6.079812 4.222638 2.784073 2.169349 1.091280 47 H 6.848233 4.710743 3.511995 2.171219 1.091845 48 H 5.884025 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533146 1.473565 4.226176 0.000000 21 C 4.717570 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753900 2.487159 3.717370 1.398334 26 C 3.869693 6.254450 5.761905 10.288422 6.767350 27 C 4.877299 7.243261 6.561713 10.530334 7.377814 28 C 6.126837 8.530624 7.910378 11.865963 8.755132 29 C 6.576017 8.989338 8.553934 12.910054 9.549225 30 C 5.870152 8.219095 7.962904 12.722842 9.093087 31 C 4.531461 6.861652 6.611900 11.479224 7.764551 32 H 6.785730 7.984656 7.082799 8.880422 7.163848 33 H 5.739849 7.647295 7.230531 11.274144 8.085516 34 H 2.440576 4.189892 3.175290 7.094585 3.780699 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820229 2.742030 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784570 4.022164 2.686853 4.590147 2.148079 41 H 4.899746 7.145540 6.290544 9.775031 6.920304 42 H 7.639173 10.054607 9.629460 13.928014 10.619023 43 H 6.510931 8.775452 8.659524 13.611424 9.864672 44 H 3.387551 5.160649 5.010414 9.858804 6.122900 45 H 2.569595 3.956146 3.547217 8.105839 4.479175 46 H 2.769332 4.791461 4.198198 8.597404 5.102193 47 H 2.685130 4.464741 4.392200 9.447995 5.588156 48 H 3.436934 5.698750 5.407209 10.257785 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070834 9.025836 7.925221 6.718576 27 C 8.702363 9.609280 9.365984 8.151927 7.069587 28 C 10.082466 10.990693 10.724894 9.489884 8.430601 29 C 10.839071 11.846252 11.706690 10.527060 9.387249 30 C 10.316610 11.422696 11.445184 10.360496 9.133002 31 C 8.963094 10.091954 10.173922 9.140491 7.882353 32 H 7.932074 8.370599 8.093669 7.335653 6.839908 33 H 9.088255 10.046402 10.107003 9.216748 8.168248 34 H 5.105106 5.995800 5.839289 4.726783 3.539094 35 H 6.797045 8.065452 8.393845 7.543032 6.170828 36 H 2.929235 4.246297 5.260327 5.271279 4.275229 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263767 9.056438 8.681532 7.414566 6.433124 42 H 11.915785 12.912226 12.744280 11.544222 10.425863 43 H 11.040894 12.199062 12.305121 11.267109 10.007125 44 H 7.076806 8.229013 8.539950 7.771943 6.543451 45 H 5.409926 6.503097 6.797950 6.086228 4.904907 46 H 6.455305 7.445014 7.325350 6.172323 4.940660 47 H 6.782595 7.941485 8.097286 7.135722 5.821667 48 H 7.837348 8.942431 8.944963 7.838039 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626297 5.613449 6.430360 7.190219 7.201204 33 H 3.165557 3.688760 4.093416 4.082934 3.606015 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037395 4.989145 5.046245 4.094210 36 H 7.308996 8.318916 9.601053 10.029755 9.215692 37 H 8.331549 9.142556 10.508424 11.151114 10.504495 38 H 10.046129 10.630326 12.013488 12.839015 12.368975 39 H 8.149179 8.191930 9.477355 10.607102 10.581918 40 H 5.904977 6.139344 7.478303 8.484640 8.322834 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987986 4.920362 4.975482 4.040181 45 H 3.461002 4.488553 5.708031 6.129184 5.423438 46 H 3.319640 3.649068 4.727848 5.433580 5.217388 47 H 4.007878 4.724288 5.633893 5.957082 5.405072 48 H 2.671973 3.194769 3.927388 4.236571 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466811 0.000000 33 H 3.108922 4.161388 0.000000 34 H 4.434595 5.023631 4.981191 0.000000 35 H 2.827908 7.126649 4.780183 3.483850 0.000000 36 H 7.860918 8.795571 8.574456 5.230540 5.211480 37 H 9.129070 8.393207 9.261698 5.632896 6.806449 38 H 11.022808 9.123306 10.880942 7.018008 8.931544 39 H 9.437721 7.382159 9.493413 5.012816 8.081812 40 H 7.130753 6.479305 7.590636 2.756791 5.632942 41 H 3.363415 5.279264 4.251943 3.182750 4.521281 42 H 3.383811 7.968580 4.847281 6.933354 6.052421 43 H 2.132497 7.986989 4.103278 6.554116 4.562710 44 H 2.800018 5.158784 2.677939 3.644741 2.561285 45 H 4.098950 4.602367 3.784035 2.559299 3.028776 46 H 4.242226 7.415057 6.259014 2.653798 3.060115 47 H 4.428846 8.596131 6.840320 3.881971 2.514163 48 H 3.069510 7.887973 5.750347 3.754787 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708592 2.455974 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744372 4.292301 4.950951 2.470216 0.000000 41 H 8.221489 8.815231 10.099845 7.351940 5.456917 42 H 11.091023 12.233369 13.910179 11.583256 9.502998 43 H 9.723188 11.144965 13.113469 11.541363 9.239336 44 H 6.056309 7.087377 9.032857 8.286812 6.107776 45 H 4.864614 5.513162 7.318936 6.656090 4.598708 46 H 5.799014 6.885489 8.468983 6.399595 4.061903 47 H 5.351704 6.963006 8.869599 7.555419 5.164440 48 H 6.691912 8.110871 9.929653 8.105694 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513879 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490852 6.387299 6.050751 4.763294 4.411552 47 H 4.893557 6.870194 5.983268 4.909127 4.829105 48 H 3.557957 5.131634 4.544970 4.417821 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513375502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000011 -0.000021 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2416 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1283 220. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 0.000000745 0.000000173 2 9 0.000000289 0.000001102 0.000000683 3 9 -0.000000568 0.000000471 0.000000056 4 8 -0.000000310 0.000000145 -0.000000033 5 7 0.000000617 -0.000000454 0.000000366 6 7 0.000000616 -0.000000502 0.000000123 7 7 0.000001237 -0.000000877 0.000000236 8 7 0.000000050 -0.000000215 0.000000127 9 7 -0.000000458 -0.000002164 -0.000001070 10 6 0.000000876 -0.000000518 0.000000495 11 6 0.000001084 0.000000313 0.000000682 12 6 0.000000403 0.000000191 0.000000422 13 6 0.000000349 0.000000408 0.000000095 14 6 -0.000000277 0.000000387 0.000000160 15 6 -0.000000419 0.000000835 -0.000000087 16 6 -0.000000715 0.000000700 0.000000067 17 6 -0.000000060 0.000000209 0.000000100 18 6 -0.000000108 0.000000032 -0.000000417 19 6 -0.000000427 -0.000001670 -0.000001053 20 6 -0.000000199 -0.000000557 -0.000000229 21 6 -0.000000072 -0.000000647 -0.000000409 22 6 -0.000000024 -0.000001161 -0.000000533 23 6 -0.000000464 -0.000001319 -0.000000730 24 6 -0.000000480 -0.000001190 -0.000000710 25 6 -0.000000518 -0.000000775 -0.000000550 26 6 0.000000004 0.000000485 0.000000220 27 6 -0.000000318 0.000000429 0.000000096 28 6 0.000000115 0.000000481 -0.000000085 29 6 -0.000000118 0.000000963 0.000000470 30 6 0.000000131 0.000001146 0.000000490 31 6 0.000000253 0.000000867 0.000000516 32 1 0.000000962 -0.000001146 0.000000153 33 1 0.000000866 0.000000167 0.000000614 34 1 -0.000000151 -0.000000128 -0.000000176 35 1 -0.000000040 0.000000895 0.000000320 36 1 -0.000000024 0.000000218 0.000000078 37 1 0.000000034 -0.000000453 -0.000000194 38 1 -0.000000028 -0.000001226 -0.000000545 39 1 -0.000000669 -0.000001363 -0.000000918 40 1 -0.000000584 -0.000000592 -0.000000602 41 1 -0.000000276 0.000000079 -0.000000129 42 1 -0.000000042 0.000001109 0.000000373 43 1 0.000000287 0.000001429 0.000000710 44 1 0.000000668 0.000000483 0.000000669 45 1 0.000000652 -0.000000007 0.000000297 46 1 -0.000000847 0.000000572 -0.000000297 47 1 -0.000000806 0.000001040 -0.000000060 48 1 -0.000000638 0.000001062 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002164 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000073 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 4.55D-12 DEPred=-6.01D-11 R=-7.57D-02 Trust test=-7.57D-02 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-8.59277036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57989 0.42011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 -0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 0.00000 -0.00000 0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15216 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 -0.00000 -0.00000 2.09438 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 -0.00000 0.00000 2.06802 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.766668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926433 6.673677 2 9 0 -1.989190 10.819252 2.821686 3 9 0 2.367817 9.375965 -0.054682 4 8 0 1.084457 8.418380 4.470083 5 7 0 1.125827 11.197556 5.089225 6 7 0 2.143347 10.918538 5.935426 7 7 0 2.702018 12.623212 4.566716 8 7 0 -0.492367 7.381516 6.489989 9 7 0 3.769348 4.254684 11.990048 10 6 0 3.060306 11.796712 5.583441 11 6 0 1.480098 12.213169 4.284126 12 6 0 -0.101817 10.427957 5.115949 13 6 0 -0.055076 9.191356 4.179760 14 6 0 -1.351210 8.339296 4.373915 15 6 0 -1.369015 7.117975 3.443996 16 6 0 -1.478380 7.879590 5.803378 17 6 0 -2.193864 7.228653 8.034176 18 6 0 -0.874551 7.012713 7.765495 19 6 0 2.985409 4.722479 11.278576 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114474 6.371317 10.060175 22 6 0 0.818217 5.810004 10.914140 23 6 0 2.013891 5.301816 10.397220 24 6 0 2.264410 5.361836 9.023739 25 6 0 1.322466 5.922325 8.177959 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179055 9.294862 1.966311 28 6 0 1.283544 9.734263 0.658469 29 6 0 0.320781 10.524758 0.057936 30 6 0 -0.791021 10.885641 0.808393 31 6 0 -0.892835 10.445727 2.114718 32 1 0 4.018893 11.848105 6.080594 33 1 0 0.824964 12.618484 3.526679 34 1 0 0.912618 7.973322 5.323016 35 1 0 -2.207694 8.974837 4.140721 36 1 0 -2.744131 7.002857 8.934786 37 1 0 -1.027562 6.782081 10.475295 38 1 0 0.628878 5.770789 11.980389 39 1 0 3.191677 4.967643 8.624570 40 1 0 1.511222 5.963492 7.112509 41 1 0 1.954043 8.677394 2.399045 42 1 0 0.441165 10.847255 -0.969013 43 1 0 -1.579467 11.502609 0.394521 44 1 0 -0.929763 11.081039 4.841458 45 1 0 -0.239959 10.104694 6.146942 46 1 0 -0.486917 6.499187 3.616899 47 1 0 -2.260024 6.514179 3.627461 48 1 0 -1.377303 7.427935 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482043 3.871457 5.596474 2.847608 0.000000 6 N 5.977185 5.175239 6.189613 3.085331 1.352499 7 N 7.665673 5.320417 5.658058 4.506268 2.188582 8 N 2.551362 5.245470 7.415605 2.764323 4.375254 9 N 9.342020 12.661484 13.163105 9.005269 10.139676 10 C 7.254639 5.837819 6.174786 4.068988 2.084573 11 C 6.630341 4.014685 5.259565 3.819887 1.343563 12 C 4.117892 2.996487 5.825908 2.421319 1.449174 13 C 4.045196 2.869706 4.882108 1.407237 2.499300 14 C 2.847116 2.994431 5.875229 2.438847 3.849290 15 C 3.697774 3.804121 5.594924 2.960310 5.057074 16 C 1.734566 4.218178 7.165837 2.938725 4.277944 17 C 1.718386 6.332800 9.531501 4.986542 5.953594 18 C 2.540037 6.338250 8.789373 4.083301 5.355076 19 C 8.187407 11.551461 12.266991 7.976770 9.148373 20 C 3.984808 7.620149 9.490114 4.756593 6.054025 21 C 4.699681 8.700253 10.839741 6.072645 7.038556 22 C 6.072287 9.922798 11.637542 6.957038 7.940401 23 C 6.758193 10.190951 11.223467 6.760752 7.982682 24 C 6.291555 9.292038 9.926815 5.609860 7.129685 25 C 4.977350 7.977256 8.988701 4.476078 6.116126 26 C 5.273588 2.369995 3.620765 2.360584 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668801 29 C 7.835930 3.614001 2.350057 4.948442 5.139516 30 C 6.923995 2.343793 3.605867 4.797163 4.700758 31 C 5.610633 1.356952 4.059869 3.683418 3.672592 32 H 8.042941 6.912025 6.817561 4.792460 3.126637 33 H 6.810440 3.413754 5.071536 4.312566 2.133332 34 H 4.118740 4.772470 5.744967 0.977292 3.239723 35 H 2.847545 2.278040 6.220740 3.355054 4.117342 36 H 2.453638 7.246020 10.610098 6.049410 6.881890 37 H 4.423389 8.706389 11.363857 6.572721 7.289942 38 H 6.768911 10.780682 12.683222 7.976339 8.785493 39 H 7.115219 9.734279 9.769415 5.797217 7.455080 40 H 4.919304 7.364948 7.984194 3.631944 5.624734 41 H 6.569800 4.507247 2.584567 2.261077 3.778125 42 H 8.867533 4.502978 2.590885 5.991413 6.106859 43 H 7.360228 2.554600 4.506157 5.763608 5.426963 44 H 4.183798 2.295735 6.144388 3.359279 2.073744 45 H 3.538302 3.824622 6.766955 2.722056 2.044134 46 H 4.193664 4.642429 5.468625 2.623060 5.181058 47 H 3.433584 4.388198 6.570000 3.939740 5.961104 48 H 4.592881 3.472055 4.882126 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432608 0.000000 9 N 9.149278 11.237318 7.628234 0.000000 10 C 1.317533 1.358382 5.739100 9.921166 0.000000 11 C 2.200627 1.319500 5.665802 11.311913 2.087752 12 C 2.439872 3.603095 3.364716 10.017407 3.477220 13 C 3.301301 4.419156 2.967137 9.999877 4.296953 14 C 4.615489 5.900658 2.476433 10.045379 5.733947 15 C 5.743535 6.938404 3.180572 10.374788 6.788717 16 C 4.729646 6.442593 1.300667 8.885577 5.999323 17 C 6.068889 8.068099 2.302819 7.749407 7.381028 18 C 5.264251 7.382529 1.381664 6.857067 6.567427 19 C 8.224930 10.370677 6.488141 1.157405 9.082122 20 C 5.637720 7.871333 2.467401 5.383580 6.859015 21 C 6.541294 8.786177 3.729548 4.825828 7.717207 22 C 7.255390 9.500437 4.874463 3.505107 8.323700 23 C 7.174395 9.384622 5.086545 2.591374 8.151756 24 C 6.358402 8.531362 4.254271 3.505655 7.340077 25 C 5.537594 7.736027 2.876126 4.827037 6.652821 26 C 4.023005 4.375544 4.426775 11.337373 4.657862 27 C 4.395459 4.489926 5.188276 11.514700 4.783512 28 C 5.476134 5.062854 6.534210 12.830031 5.627248 29 C 6.166173 5.513882 7.205032 13.913366 6.297147 30 C 5.907459 5.417146 6.681962 13.776646 6.201923 31 C 4.903036 4.865871 5.356562 12.553370 5.429965 32 H 2.098294 2.150995 6.361563 9.625173 1.081061 33 H 3.229553 2.145934 6.159740 12.257699 3.146797 34 H 3.250237 5.039387 1.919907 8.150981 4.393028 35 H 5.092200 6.131671 3.316636 10.936947 6.147865 36 H 6.943786 8.962643 3.345273 7.701460 8.240391 37 H 6.911972 9.107134 4.065516 5.629614 8.110944 38 H 8.082977 10.306122 5.830620 3.487293 9.118362 39 H 6.613899 8.678346 4.894426 3.488332 7.476758 40 H 5.132017 7.228481 2.532330 5.639995 6.226088 41 H 4.191008 4.563742 4.939641 10.716485 4.592857 42 H 7.111524 6.237770 8.277653 14.915631 7.120113 43 H 6.700904 6.082276 7.437736 14.683273 6.966985 44 H 3.266064 3.955201 4.073749 10.944546 4.121089 45 H 2.527297 4.182736 2.756281 9.189072 3.751294 46 H 5.641323 6.969587 3.005525 9.657288 6.671869 47 H 6.641895 7.926181 3.474328 10.554218 7.748349 48 H 6.090522 6.952423 4.187087 11.338860 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799089 2.544425 1.563223 0.000000 15 C 5.897819 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506938 2.481673 17 C 7.239218 4.809185 4.825261 3.916772 4.665017 18 C 6.686482 4.391025 4.274988 3.672851 4.350969 19 C 10.358509 8.947704 8.922365 8.919751 9.277934 20 C 7.391769 5.362239 5.284863 4.937152 5.489368 21 C 8.368550 6.395456 6.521919 6.142963 6.775337 22 C 9.240979 7.469335 7.586043 7.340181 7.892897 23 C 9.242383 7.658026 7.620102 7.538593 7.942910 24 C 8.367786 6.821688 6.596163 6.599911 6.886170 25 C 7.400101 5.630737 5.345070 5.240327 5.575307 26 C 3.313167 2.515603 1.525463 2.537329 2.997995 27 C 3.738905 3.583958 2.536365 3.621037 3.662656 28 C 4.396475 4.719064 3.806066 4.763655 4.651902 29 C 4.696320 5.076559 4.348409 5.118542 5.091854 30 C 4.359018 4.386288 3.844260 4.417085 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860614 3.598082 4.874935 5.922498 34 H 4.402003 2.664055 1.930563 2.481863 3.077042 35 H 4.909906 2.738129 2.163833 1.091722 2.153310 36 H 8.162114 5.770325 5.884796 4.952559 5.661534 37 H 8.609045 6.547672 6.810587 6.305276 7.047594 38 H 10.072800 8.327284 8.545050 8.269003 8.869977 39 H 8.617808 7.278224 6.938119 7.076293 7.229260 40 H 6.859970 5.149718 4.633941 4.619292 4.804850 41 H 4.034830 3.830483 2.733434 3.865116 3.816599 42 H 5.526352 6.123512 5.431217 6.168415 6.054662 43 H 4.999487 5.062629 4.689744 5.088638 5.344960 44 H 2.720252 1.089659 2.184909 2.813071 4.225129 45 H 3.297628 1.089279 2.176735 2.737724 4.183441 46 H 6.079797 4.222639 2.784074 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254446 5.761903 10.288422 6.767349 27 C 4.877298 7.243259 6.561710 10.530331 7.377811 28 C 6.126836 8.530622 7.910375 11.865959 8.755129 29 C 6.576016 8.989336 8.553931 12.910051 9.549223 30 C 5.870151 8.219093 7.962903 12.722842 9.093087 31 C 4.531460 6.861649 6.611898 11.479226 7.764552 32 H 6.785717 7.984621 7.082775 8.880407 7.163825 33 H 5.739849 7.647296 7.230532 11.274144 8.085517 34 H 2.440574 4.189887 3.175287 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820226 2.742034 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673274 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290540 9.775026 6.920300 42 H 7.639173 10.054605 9.629457 13.928011 10.619020 43 H 6.510930 8.775450 8.659523 13.611426 9.864673 44 H 3.387557 5.160647 5.010421 9.858820 6.122911 45 H 2.569593 3.956136 3.547219 8.105855 4.479184 46 H 2.769332 4.791464 4.198192 8.597385 5.102181 47 H 2.685132 4.464750 4.392198 9.447980 5.588148 48 H 3.436935 5.698755 5.407205 10.257770 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025836 7.925228 6.718584 27 C 8.702354 9.609271 9.365981 8.151931 7.069592 28 C 10.082457 10.990684 10.724890 9.489888 8.430606 29 C 10.839063 11.846244 11.706687 10.527064 9.387253 30 C 10.316604 11.422691 11.445184 10.360502 9.133008 31 C 8.963088 10.091950 10.173923 9.140499 7.882360 32 H 7.932023 8.370552 8.093651 7.335666 6.839921 33 H 9.088246 10.046394 10.107003 9.216758 8.168259 34 H 5.105096 5.995792 5.839288 4.726790 3.539104 35 H 6.797045 8.065452 8.393846 7.543034 6.170830 36 H 2.929239 4.246300 5.260325 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263756 9.056427 8.681527 7.414569 6.433128 42 H 11.915777 12.912218 12.744278 11.544225 10.425867 43 H 11.040889 12.199058 12.305123 11.267116 10.007132 44 H 7.076805 8.229016 8.539965 7.771968 6.543477 45 H 5.409920 6.503097 6.797965 6.086257 4.904937 46 H 6.455298 7.445003 7.325332 6.172300 4.940638 47 H 6.782596 7.941481 8.097272 7.135700 5.821645 48 H 7.837343 8.942423 8.944949 7.838022 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626313 5.613471 6.430389 7.190250 7.201231 33 H 3.165529 3.688712 4.093368 4.082899 3.606000 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308992 8.318913 9.601051 10.029752 9.215689 37 H 8.331534 9.142540 10.508409 11.151100 10.504483 38 H 10.046119 10.630312 12.013475 12.839004 12.368966 39 H 8.149191 8.191941 9.477363 10.607110 10.581929 40 H 5.904992 6.139358 7.478314 8.484651 8.322846 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920359 4.975479 4.040179 45 H 3.461002 4.488553 5.708031 6.129183 5.423436 46 H 3.319641 3.649068 4.727849 5.433582 5.217390 47 H 4.007877 4.724286 5.633891 5.957080 5.405071 48 H 2.671970 3.194765 3.927385 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466831 0.000000 33 H 3.108913 4.161388 0.000000 34 H 4.434594 5.023625 4.981170 0.000000 35 H 2.827907 7.126652 4.780191 3.483849 0.000000 36 H 7.860915 8.795529 8.574458 5.230535 5.211481 37 H 9.129058 8.393134 9.261680 5.632879 6.806447 38 H 11.022800 9.123242 10.880928 7.017996 8.931543 39 H 9.437734 7.382199 9.493430 5.012831 8.081814 40 H 7.130767 6.479346 7.590656 2.756814 5.632944 41 H 3.363415 5.279281 4.251890 3.182750 4.521279 42 H 3.383811 7.968613 4.847247 6.933354 6.052420 43 H 2.132497 7.987017 4.103277 6.554115 4.562709 44 H 2.800017 5.158783 2.677956 3.644746 2.561294 45 H 4.098949 4.602358 3.784043 2.559304 3.028776 46 H 4.242227 7.415055 6.258991 2.653791 3.060115 47 H 4.428845 8.596129 6.840311 3.881967 2.514162 48 H 3.069509 7.887977 5.750328 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950951 2.470217 0.000000 41 H 8.221486 8.815214 10.099830 7.351949 5.456931 42 H 11.091021 12.233355 13.910167 11.583264 9.503008 43 H 9.723186 11.144954 13.113462 11.541374 9.239348 44 H 6.056305 7.087363 9.032854 8.286846 6.107812 45 H 4.864601 5.513140 7.318928 6.656129 4.598751 46 H 5.799019 6.885487 8.468975 6.399567 4.061874 47 H 5.351716 6.963015 8.869600 7.555390 5.164408 48 H 6.691918 8.110870 9.929647 8.105672 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513878 0.000000 45 H 4.571386 7.186943 6.069498 1.770132 0.000000 46 H 3.490851 6.387301 6.050753 4.763299 4.411552 47 H 4.893554 6.870192 5.983268 4.909134 4.829105 48 H 3.557952 5.131633 4.544971 4.417825 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517528612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000003 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3517 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000690 0.000000244 2 9 0.000000376 0.000001092 0.000000647 3 9 -0.000000393 0.000000412 -0.000000058 4 8 -0.000000152 -0.000000005 -0.000000080 5 7 0.000000742 0.000000069 0.000000369 6 7 0.000000766 -0.000000734 0.000000157 7 7 0.000000802 -0.000000411 0.000000469 8 7 -0.000000137 0.000000036 -0.000000091 9 7 -0.000000512 -0.000002084 -0.000001157 10 6 0.000000918 -0.000000839 0.000000349 11 6 0.000001042 -0.000000202 0.000000428 12 6 0.000000494 0.000000178 0.000000398 13 6 0.000000058 0.000000304 0.000000140 14 6 -0.000000178 0.000000667 0.000000169 15 6 -0.000000590 0.000000852 -0.000000049 16 6 -0.000000248 0.000000488 0.000000068 17 6 -0.000000130 0.000000253 0.000000064 18 6 -0.000000139 -0.000000067 -0.000000182 19 6 -0.000000333 -0.000001814 -0.000000884 20 6 -0.000000227 -0.000000522 -0.000000284 21 6 -0.000000121 -0.000000664 -0.000000360 22 6 -0.000000200 -0.000001087 -0.000000525 23 6 -0.000000359 -0.000001337 -0.000000777 24 6 -0.000000470 -0.000001161 -0.000000793 25 6 -0.000000450 -0.000000750 -0.000000587 26 6 -0.000000004 0.000000557 0.000000226 27 6 -0.000000169 0.000000371 0.000000042 28 6 -0.000000135 0.000000558 0.000000086 29 6 -0.000000054 0.000000961 0.000000359 30 6 0.000000146 0.000001130 0.000000553 31 6 0.000000139 0.000000955 0.000000495 32 1 0.000001028 -0.000001139 0.000000194 33 1 0.000000947 0.000000199 0.000000719 34 1 -0.000000175 -0.000000136 -0.000000166 35 1 -0.000000014 0.000000931 0.000000343 36 1 -0.000000033 0.000000235 0.000000069 37 1 0.000000065 -0.000000521 -0.000000170 38 1 -0.000000054 -0.000001253 -0.000000501 39 1 -0.000000634 -0.000001339 -0.000000929 40 1 -0.000000536 -0.000000597 -0.000000581 41 1 -0.000000296 0.000000082 -0.000000146 42 1 -0.000000052 0.000001103 0.000000392 43 1 0.000000284 0.000001431 0.000000734 44 1 0.000000632 0.000000477 0.000000588 45 1 0.000000526 0.000000017 0.000000364 46 1 -0.000000766 0.000000546 -0.000000270 47 1 -0.000000768 0.000001043 -0.000000069 48 1 -0.000000639 0.000001024 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 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= -6.09D-11 DEPred=-2.77D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.00886169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.896518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926418 6.673671 2 9 0 -1.989182 10.819261 2.821694 3 9 0 2.367809 9.375956 -0.054689 4 8 0 1.084457 8.418368 4.470078 5 7 0 1.125836 11.197550 5.089222 6 7 0 2.143371 10.918521 5.935402 7 7 0 2.702015 12.623221 4.566714 8 7 0 -0.492367 7.381519 6.489991 9 7 0 3.769348 4.254701 11.990060 10 6 0 3.060320 11.796704 5.583419 11 6 0 1.480093 12.213177 4.284134 12 6 0 -0.101806 10.427950 5.115952 13 6 0 -0.055073 9.191351 4.179759 14 6 0 -1.351210 8.339298 4.373916 15 6 0 -1.369025 7.117979 3.443993 16 6 0 -1.478380 7.879589 5.803377 17 6 0 -2.193869 7.228639 8.034171 18 6 0 -0.874554 7.012708 7.765494 19 6 0 2.985409 4.722492 11.278585 20 6 0 0.121003 6.429783 8.682260 21 6 0 -0.114486 6.371300 10.060174 22 6 0 0.818205 5.809992 10.914141 23 6 0 2.013890 5.301824 10.397226 24 6 0 2.264419 5.361861 9.023748 25 6 0 1.322475 5.922346 8.177965 26 6 0 0.069886 9.649341 2.730046 27 6 0 1.179053 9.294856 1.966307 28 6 0 1.283540 9.734259 0.658466 29 6 0 0.320780 10.524760 0.057937 30 6 0 -0.791018 10.885647 0.808398 31 6 0 -0.892831 10.445732 2.114723 32 1 0 4.018915 11.848091 6.080559 33 1 0 0.824945 12.618504 3.526704 34 1 0 0.912619 7.973314 5.323013 35 1 0 -2.207692 8.974844 4.140725 36 1 0 -2.744138 7.002837 8.934778 37 1 0 -1.027583 6.782048 10.475291 38 1 0 0.628858 5.770763 11.980388 39 1 0 3.191695 4.967684 8.624583 40 1 0 1.511239 5.963524 7.112518 41 1 0 1.954039 8.677384 2.399038 42 1 0 0.441162 10.847258 -0.969012 43 1 0 -1.579462 11.502620 0.394529 44 1 0 -0.929754 11.081033 4.841467 45 1 0 -0.239944 10.104685 6.146945 46 1 0 -0.486929 6.499187 3.616893 47 1 0 -2.260036 6.514187 3.627460 48 1 0 -1.377314 7.427941 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917743 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647804 4.234231 4.799738 0.000000 5 N 5.482058 3.871450 5.596474 2.847614 0.000000 6 N 5.977209 5.175231 6.189593 3.085326 1.352499 7 N 7.665687 5.320403 5.658073 4.506286 2.188582 8 N 2.551362 5.245467 7.415606 2.764323 4.375252 9 N 9.342021 12.661479 13.163112 9.005270 10.139668 10 C 7.254660 5.837807 6.174775 4.068994 2.084573 11 C 6.630350 4.014673 5.259586 3.819905 1.343563 12 C 4.117903 2.996486 5.825909 2.421320 1.449174 13 C 4.045201 2.869706 4.882109 1.407237 2.499301 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697765 3.804121 5.594923 2.960310 5.057075 16 C 1.734566 4.218178 7.165837 2.938725 4.277947 17 C 1.718386 6.332802 9.531502 4.986546 5.953606 18 C 2.540037 6.338249 8.789375 4.083304 5.355081 19 C 8.187407 11.551456 12.266998 7.976771 9.148366 20 C 3.984808 7.620147 9.490118 4.756595 6.054025 21 C 4.699680 8.700254 10.839750 6.072654 7.038569 22 C 6.072287 9.922797 11.637552 6.957045 7.940410 23 C 6.758193 10.190946 11.223473 6.760753 7.982677 24 C 6.291556 9.292030 9.926816 5.609854 7.129666 25 C 4.977351 7.977248 8.988701 4.476071 6.116109 26 C 5.273592 2.369995 3.620765 2.360584 3.012922 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070319 1.346332 4.037275 4.668800 29 C 7.835931 3.614001 2.350057 4.948442 5.139512 30 C 6.923997 2.343793 3.605867 4.797163 4.700752 31 C 5.610636 1.356952 4.059869 3.683418 3.672587 32 H 8.042966 6.912013 6.817542 4.792462 3.126637 33 H 6.810441 3.413741 5.071580 4.312591 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239725 35 H 2.847545 2.278040 6.220740 3.355054 4.117340 36 H 2.453638 7.246023 10.610099 6.049414 6.881905 37 H 4.423388 8.706395 11.363869 6.572735 7.289967 38 H 6.768910 10.780684 12.683235 7.976349 8.785510 39 H 7.115220 9.734267 9.769412 5.797205 7.455051 40 H 4.919306 7.364937 7.984187 3.631926 5.624704 41 H 6.569801 4.507247 2.584567 2.261077 3.778128 42 H 8.867534 4.502978 2.590885 5.991413 6.106855 43 H 7.360230 2.554600 4.506157 5.763608 5.426956 44 H 4.183806 2.295734 6.144391 3.359279 2.073743 45 H 3.538319 3.824624 6.766955 2.722055 2.044135 46 H 4.193655 4.642429 5.468623 2.623059 5.181061 47 H 3.433569 4.388199 6.569999 3.939739 5.961105 48 H 4.592872 3.472055 4.882126 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432613 0.000000 9 N 9.149272 11.237321 7.628234 0.000000 10 C 1.317533 1.358382 5.739105 9.921168 0.000000 11 C 2.200627 1.319500 5.665803 11.311911 2.087752 12 C 2.439873 3.603094 3.364709 10.017395 3.477220 13 C 3.301295 4.419162 2.967135 9.999875 4.296952 14 C 4.615488 5.900661 2.476434 10.045381 5.733948 15 C 5.743532 6.938411 3.180579 10.374800 6.788719 16 C 4.729653 6.442599 1.300666 8.885578 5.999331 17 C 6.068913 8.068113 2.302819 7.749408 7.381051 18 C 5.264264 7.382539 1.381664 6.857068 6.567442 19 C 8.224926 10.370681 6.488142 1.157405 9.082125 20 C 5.637727 7.871341 2.467401 5.383580 6.859026 21 C 6.541321 8.786199 3.729550 4.825828 7.717236 22 C 7.255410 9.500456 4.874465 3.505107 8.323725 23 C 7.174394 9.384628 5.086545 2.591374 8.151762 24 C 6.358381 8.531353 4.254270 3.505655 7.340063 25 C 5.537574 7.736019 2.876125 4.827037 6.652808 26 C 4.022992 4.375547 4.426774 11.337372 4.657854 27 C 4.395442 4.489938 5.188277 11.514703 4.783504 28 C 5.476115 5.062862 6.534211 12.830035 5.627236 29 C 6.166156 5.513881 7.205032 13.913368 6.297132 30 C 5.907444 5.417138 6.681962 13.776645 6.201908 31 C 4.903023 4.865864 5.356561 12.553368 5.429952 32 H 2.098294 2.150995 6.361570 9.625178 1.081061 33 H 3.229553 2.145934 6.159740 12.257695 3.146797 34 H 3.250233 5.039401 1.919908 8.150981 4.393033 35 H 5.092199 6.131668 3.316636 10.936947 6.147863 36 H 6.943815 8.962660 3.345274 7.701460 8.240418 37 H 6.912015 9.107167 4.065518 5.629614 8.110989 38 H 8.083008 10.306150 5.830621 3.487294 9.118398 39 H 6.613860 8.678325 4.894425 3.488332 7.476727 40 H 5.131976 7.228459 2.532329 5.639995 6.226056 41 H 4.190992 4.563762 4.939642 10.716490 4.592853 42 H 7.111506 6.237769 8.277653 14.915635 7.120097 43 H 6.700890 6.082263 7.437735 14.683270 6.966968 44 H 3.266067 3.955196 4.073738 10.944530 4.121088 45 H 2.527304 4.182735 2.756271 9.189054 3.751298 46 H 5.641319 6.969600 3.005534 9.657305 6.671873 47 H 6.641893 7.926187 3.474335 10.554233 7.748352 48 H 6.090515 6.952430 4.187093 11.338873 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897826 3.918825 2.562556 1.535152 0.000000 16 C 5.462660 2.976853 2.526393 1.506939 2.481673 17 C 7.239226 4.809191 4.825265 3.916772 4.665013 18 C 6.686487 4.391024 4.274989 3.672852 4.350972 19 C 10.358508 8.947692 8.922362 8.919753 9.277945 20 C 7.391772 5.362233 5.284863 4.937154 5.489374 21 C 8.368563 6.395459 6.521924 6.142966 6.775340 22 C 9.240989 7.469335 7.586047 7.340184 7.892903 23 C 9.242383 7.658015 7.620100 7.538595 7.942920 24 C 8.367774 6.821668 6.596156 6.599913 6.886184 25 C 7.400090 5.630717 5.345062 5.240328 5.575321 26 C 3.313175 2.515603 1.525463 2.537329 2.997996 27 C 3.738923 3.583959 2.536365 3.621036 3.662656 28 C 4.396491 4.719065 3.806066 4.763654 4.651901 29 C 4.696328 5.076560 4.348409 5.118542 5.091853 30 C 4.359017 4.386288 3.844260 4.417084 4.634197 31 C 3.668920 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221943 6.637960 7.639066 33 H 1.080374 2.860613 3.598096 4.874939 5.922510 34 H 4.402015 2.664052 1.930563 2.481865 3.077046 35 H 4.909901 2.738127 2.163832 1.091722 2.153310 36 H 8.162123 5.770333 5.884800 4.952558 5.661529 37 H 8.609067 6.547685 6.810598 6.305279 7.047594 38 H 10.072816 8.327289 8.545057 8.269006 8.869981 39 H 8.617787 7.278197 6.938107 7.076294 7.229277 40 H 6.859948 5.149688 4.633926 4.619292 4.804868 41 H 4.034854 3.830483 2.733434 3.865116 3.816599 42 H 5.526359 6.123513 5.431217 6.168415 6.054660 43 H 4.999480 5.062629 4.689744 5.088637 5.344960 44 H 2.720245 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737725 4.183441 46 H 6.079809 4.222639 2.784074 2.169349 1.091280 47 H 6.848232 4.710744 3.511995 2.171219 1.091845 48 H 5.884022 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288422 6.767349 27 C 4.877298 7.243261 6.561712 10.530334 7.377813 28 C 6.126836 8.530624 7.910377 11.865963 8.755131 29 C 6.576016 8.989337 8.553933 12.910054 9.549224 30 C 5.870152 8.219094 7.962903 12.722842 9.093086 31 C 4.531460 6.861651 6.611899 11.479224 7.764551 32 H 6.785727 7.984649 7.082794 8.880415 7.163842 33 H 5.739849 7.647297 7.230532 11.274141 8.085516 34 H 2.440576 4.189891 3.175290 7.094585 3.780699 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820227 2.742031 2.723898 4.581610 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775031 6.920304 42 H 7.639173 10.054606 9.629459 13.928014 10.619022 43 H 6.510930 8.775451 8.659523 13.611424 9.864672 44 H 3.387552 5.160648 5.010414 9.858804 6.122901 45 H 2.569595 3.956145 3.547217 8.105839 4.479175 46 H 2.769332 4.791461 4.198197 8.597401 5.102190 47 H 2.685131 4.464743 4.392200 9.447993 5.588155 48 H 3.436934 5.698751 5.407208 10.257782 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070833 9.025836 7.925222 6.718579 27 C 8.702361 9.609278 9.365984 8.151929 7.069589 28 C 10.082464 10.990691 10.724894 9.489886 8.430603 29 C 10.839069 11.846250 11.706689 10.527062 9.387250 30 C 10.316607 11.422694 11.445184 10.360497 9.133003 31 C 8.963091 10.091952 10.173921 9.140493 7.882354 32 H 7.932060 8.370586 8.093661 7.335653 6.839909 33 H 9.088251 10.046398 10.107001 9.216748 8.168250 34 H 5.105104 5.995798 5.839289 4.726784 3.539096 35 H 6.797045 8.065451 8.393845 7.543033 6.170829 36 H 2.929236 4.246298 5.260326 5.271277 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056437 8.681532 7.414568 6.433126 42 H 11.915783 12.912224 12.744280 11.544224 10.425865 43 H 11.040892 12.199060 12.305121 11.267110 10.007127 44 H 7.076804 8.229011 8.539951 7.771946 6.543456 45 H 5.409922 6.503094 6.797950 6.086231 4.904911 46 H 6.455303 7.445012 7.325346 6.172319 4.940655 47 H 6.782596 7.941485 8.097284 7.135719 5.821663 48 H 7.837347 8.942429 8.944960 7.838036 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626302 5.613457 6.430370 7.190229 7.201212 33 H 3.165551 3.688749 4.093406 4.082927 3.606012 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308995 8.318916 9.601052 10.029754 9.215690 37 H 8.331544 9.142552 10.508421 11.151109 10.504491 38 H 10.046126 10.630323 12.013486 12.839012 12.368972 39 H 8.149182 8.191934 9.477358 10.607105 10.581921 40 H 5.904981 6.139348 7.478307 8.484643 8.322837 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423438 46 H 3.319640 3.649067 4.727848 5.433580 5.217389 47 H 4.007877 4.724286 5.633891 5.957080 5.405071 48 H 2.671971 3.194765 3.927385 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466817 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023629 4.981185 0.000000 35 H 2.827907 7.126650 4.780186 3.483850 0.000000 36 H 7.860917 8.795563 8.574458 5.230539 5.211480 37 H 9.129066 8.393188 9.261692 5.632892 6.806448 38 H 11.022805 9.123288 10.880937 7.018005 8.931543 39 H 9.437724 7.382165 9.493415 5.012820 8.081812 40 H 7.130757 6.479313 7.590640 2.756796 5.632943 41 H 3.363415 5.279271 4.251931 3.182750 4.521279 42 H 3.383811 7.968590 4.847274 6.933354 6.052419 43 H 2.132497 7.986997 4.103279 6.554115 4.562709 44 H 2.800019 5.158784 2.677944 3.644742 2.561289 45 H 4.098950 4.602364 3.784037 2.559298 3.028778 46 H 4.242227 7.415057 6.259009 2.653796 3.060115 47 H 4.428845 8.596131 6.840318 3.881971 2.514163 48 H 3.069510 7.887973 5.750343 3.754785 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744369 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815227 10.099843 7.351944 5.456922 42 H 11.091022 12.233365 13.910176 11.583259 9.503001 43 H 9.723187 11.144960 13.113466 11.541366 9.239339 44 H 6.056308 7.087371 9.032853 8.286818 6.107783 45 H 4.864613 5.513155 7.318931 6.656096 4.598716 46 H 5.799014 6.885488 8.468981 6.399589 4.061897 47 H 5.351707 6.963008 8.869600 7.555414 5.164434 48 H 6.691913 8.110870 9.929652 8.105689 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513880 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490851 6.387300 6.050752 4.763296 4.411551 47 H 4.893554 6.870191 5.983267 4.909129 4.829105 48 H 3.557952 5.131632 4.544970 4.417823 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514452215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2601 479. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 0.000000734 0.000000194 2 9 0.000000265 0.000001122 0.000000668 3 9 -0.000000462 0.000000449 -0.000000011 4 8 -0.000000249 0.000000048 -0.000000058 5 7 0.000000642 -0.000000588 0.000000405 6 7 0.000000552 -0.000000276 0.000000237 7 7 0.000001390 -0.000000714 0.000000324 8 7 -0.000000106 -0.000000120 -0.000000000 9 7 -0.000000539 -0.000002097 -0.000001174 10 6 0.000000850 -0.000000703 0.000000360 11 6 0.000000925 0.000000131 0.000000692 12 6 0.000000486 0.000000173 0.000000402 13 6 0.000000210 0.000000467 0.000000104 14 6 -0.000000220 0.000000495 0.000000181 15 6 -0.000000518 0.000000826 -0.000000081 16 6 -0.000000505 0.000000607 0.000000016 17 6 -0.000000039 0.000000252 0.000000088 18 6 -0.000000143 -0.000000043 -0.000000212 19 6 -0.000000182 -0.000001862 -0.000000778 20 6 -0.000000212 -0.000000527 -0.000000311 21 6 -0.000000061 -0.000000655 -0.000000407 22 6 -0.000000177 -0.000001067 -0.000000488 23 6 -0.000000528 -0.000001266 -0.000000807 24 6 -0.000000495 -0.000001186 -0.000000884 25 6 -0.000000508 -0.000000764 -0.000000546 26 6 0.000000019 0.000000496 0.000000226 27 6 -0.000000289 0.000000429 0.000000105 28 6 -0.000000013 0.000000514 0.000000033 29 6 -0.000000078 0.000000969 0.000000387 30 6 0.000000107 0.000001146 0.000000519 31 6 0.000000308 0.000000846 0.000000506 32 1 0.000000947 -0.000001121 0.000000155 33 1 0.000000868 0.000000199 0.000000554 34 1 -0.000000142 -0.000000133 -0.000000188 35 1 -0.000000030 0.000000912 0.000000342 36 1 -0.000000028 0.000000241 0.000000072 37 1 0.000000063 -0.000000457 -0.000000165 38 1 -0.000000013 -0.000001216 -0.000000521 39 1 -0.000000645 -0.000001396 -0.000000919 40 1 -0.000000563 -0.000000630 -0.000000582 41 1 -0.000000274 0.000000094 -0.000000143 42 1 -0.000000048 0.000001106 0.000000384 43 1 0.000000275 0.000001423 0.000000715 44 1 0.000000674 0.000000467 0.000000639 45 1 0.000000590 0.000000037 0.000000295 46 1 -0.000000809 0.000000565 -0.000000284 47 1 -0.000000776 0.000001043 -0.000000068 48 1 -0.000000637 0.000001032 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000081 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= 3.27D-11 DEPred=-6.90D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.66300945D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45791 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 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0.00000 0.00000 1.86275 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00001 -0.00001 2.11323 A5 2.25991 0.00000 0.00000 0.00001 0.00001 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00001 0.00001 1.89731 A17 1.85719 -0.00000 0.00000 -0.00001 -0.00001 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00386 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.925967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926466 6.673689 2 9 0 -1.989211 10.819230 2.821666 3 9 0 2.367831 9.375981 -0.054668 4 8 0 1.084458 8.418410 4.470097 5 7 0 1.125805 11.197569 5.089236 6 7 0 2.143288 10.918578 5.935490 7 7 0 2.702032 12.623187 4.566731 8 7 0 -0.492368 7.381512 6.489984 9 7 0 3.769351 4.254647 11.990020 10 6 0 3.060268 11.796729 5.583508 11 6 0 1.480120 12.213144 4.284108 12 6 0 -0.101842 10.427974 5.115941 13 6 0 -0.055083 9.191367 4.179760 14 6 0 -1.351209 8.339292 4.373913 15 6 0 -1.368991 7.117965 3.444001 16 6 0 -1.478380 7.879596 5.803377 17 6 0 -2.193853 7.228685 8.034188 18 6 0 -0.874545 7.012724 7.765495 19 6 0 2.985414 4.722451 11.278552 20 6 0 0.121011 6.429785 8.682253 21 6 0 -0.114442 6.371361 10.060175 22 6 0 0.818248 5.810038 10.914135 23 6 0 2.013895 5.301798 10.397202 24 6 0 2.264387 5.361777 9.023714 25 6 0 1.322444 5.922277 8.177940 26 6 0 0.069879 9.649346 2.730044 27 6 0 1.179058 9.294874 1.966318 28 6 0 1.283550 9.734270 0.658474 29 6 0 0.320781 10.524750 0.057932 30 6 0 -0.791030 10.885623 0.808379 31 6 0 -0.892847 10.445716 2.114707 32 1 0 4.018835 11.848135 6.080699 33 1 0 0.825020 12.618432 3.526615 34 1 0 0.912614 7.973341 5.323024 35 1 0 -2.207700 8.974820 4.140708 36 1 0 -2.744114 7.002901 8.934804 37 1 0 -1.027508 6.782166 10.475304 38 1 0 0.628932 5.770855 11.980389 39 1 0 3.191633 4.967544 8.624536 40 1 0 1.511178 5.963413 7.112485 41 1 0 1.954052 8.677419 2.399060 42 1 0 0.441167 10.847243 -0.969018 43 1 0 -1.579481 11.502579 0.394499 44 1 0 -0.929784 11.081055 4.841436 45 1 0 -0.239998 10.104716 6.146935 46 1 0 -0.486887 6.499189 3.616915 47 1 0 -2.259994 6.514159 3.627462 48 1 0 -1.377273 7.427919 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917724 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647792 4.234230 4.799738 0.000000 5 N 5.482007 3.871478 5.596477 2.847589 0.000000 6 N 5.977122 5.175261 6.189671 3.085343 1.352499 7 N 7.665640 5.320458 5.658036 4.506222 2.188582 8 N 2.551361 5.245474 7.415599 2.764322 4.375256 9 N 9.342020 12.661497 13.163085 9.005265 10.139690 10 C 7.254583 5.837852 6.174829 4.068974 2.084573 11 C 6.630322 4.014722 5.259515 3.819836 1.343564 12 C 4.117865 2.996489 5.825906 2.421316 1.449175 13 C 4.045184 2.869705 4.882108 1.407236 2.499297 14 C 2.847118 2.994430 5.875229 2.438848 3.849289 15 C 3.697797 3.804120 5.594923 2.960310 5.057071 16 C 1.734564 4.218175 7.165836 2.938723 4.277934 17 C 1.718387 6.332794 9.531497 4.986533 5.953563 18 C 2.540037 6.338250 8.789365 4.083295 5.355062 19 C 8.187406 11.551473 12.266973 7.976766 9.148383 20 C 3.984808 7.620154 9.490104 4.756587 6.054019 21 C 4.699682 8.700249 10.839718 6.072623 7.038518 22 C 6.072289 9.922797 11.637517 6.957018 7.940373 23 C 6.758192 10.190960 11.223450 6.760747 7.982689 24 C 6.291552 9.292056 9.926810 5.609873 7.129724 25 C 4.977347 7.977273 8.988701 4.476094 6.116164 26 C 5.273581 2.369995 3.620764 2.360584 3.012932 27 C 6.427567 3.618454 2.346091 2.654440 3.657280 28 C 7.590283 4.070320 1.346331 4.037276 4.668809 29 C 7.835927 3.614001 2.350056 4.948442 5.139530 30 C 6.923989 2.343794 3.605867 4.797163 4.700777 31 C 5.610624 1.356952 4.059869 3.683418 3.672610 32 H 8.042874 6.912060 6.817631 4.792455 3.126637 33 H 6.810442 3.413793 5.071424 4.312499 2.133332 34 H 4.118729 4.772470 5.744965 0.977292 3.239714 35 H 2.847545 2.278038 6.220739 3.355055 4.117350 36 H 2.453639 7.246013 10.610094 6.049399 6.881853 37 H 4.423392 8.706374 11.363825 6.572686 7.289874 38 H 6.768914 10.780676 12.683190 7.976311 8.785448 39 H 7.115215 9.734305 9.769419 5.797243 7.455146 40 H 4.919297 7.364973 7.984207 3.631985 5.624806 41 H 6.569796 4.507247 2.584567 2.261078 3.778120 42 H 8.867531 4.502978 2.590885 5.991413 6.106873 43 H 7.360223 2.554601 4.506157 5.763608 5.426985 44 H 4.183786 2.295738 6.144378 3.359277 2.073747 45 H 3.538261 3.824617 6.766957 2.722057 2.044131 46 H 4.193685 4.642430 5.468626 2.623062 5.181050 47 H 3.433620 4.388196 6.569998 3.939741 5.961102 48 H 4.592901 3.472054 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445782 6.432593 0.000000 9 N 9.149283 11.237297 7.628232 0.000000 10 C 1.317533 1.358382 5.739082 9.921149 0.000000 11 C 2.200626 1.319500 5.665797 11.311911 2.087753 12 C 2.439869 3.603096 3.364733 10.017437 3.477219 13 C 3.301315 4.419142 2.967141 9.999883 4.296956 14 C 4.615490 5.900652 2.476430 10.045374 5.733944 15 C 5.743542 6.938387 3.180556 10.374757 6.788715 16 C 4.729624 6.442577 1.300667 8.885577 5.999300 17 C 6.068824 8.068060 2.302819 7.749407 7.380965 18 C 5.264212 7.382499 1.381664 6.857067 6.567384 19 C 8.224930 10.370654 6.488139 1.157405 9.082100 20 C 5.637693 7.871304 2.467400 5.383580 6.858976 21 C 6.541220 8.786114 3.729545 4.825829 7.717121 22 C 7.255330 9.500378 4.874460 3.505107 8.323624 23 C 7.174387 9.384597 5.086543 2.591374 8.151729 24 C 6.358446 8.531373 4.254271 3.505655 7.340100 25 C 5.537635 7.736039 2.876127 4.827037 6.652842 26 C 4.023041 4.375543 4.426775 11.337373 4.657890 27 C 4.395507 4.489907 5.188272 11.514691 4.783544 28 C 5.476188 5.062846 6.534207 12.830019 5.627293 29 C 6.166224 5.513897 7.205029 13.913359 6.297199 30 C 5.907502 5.417178 6.681963 13.776647 6.201973 31 C 4.903070 4.865897 5.356564 12.553375 5.430003 32 H 2.098294 2.150995 6.361539 9.625142 1.081061 33 H 3.229552 2.145934 6.159739 12.257699 3.146797 34 H 3.250245 5.039351 1.919904 8.150979 4.393013 35 H 5.092203 6.131684 3.316638 10.936949 6.147872 36 H 6.943710 8.962599 3.345273 7.701459 8.240317 37 H 6.911857 9.107043 4.065510 5.629615 8.110822 38 H 8.082891 10.306044 5.830616 3.487293 9.118259 39 H 6.613986 8.678386 4.894428 3.488332 7.476823 40 H 5.132109 7.228526 2.532333 5.639997 6.226157 41 H 4.191055 4.563700 4.939635 10.716470 4.592876 42 H 7.111578 6.237788 8.277650 14.915622 7.120169 43 H 6.700944 6.082322 7.437738 14.683277 6.967038 44 H 3.266056 3.955214 4.073777 10.944586 4.121089 45 H 2.527277 4.182736 2.756304 9.189115 3.751281 46 H 5.641331 6.969556 3.005503 9.657247 6.671861 47 H 6.641897 7.926169 3.474311 10.554183 7.748345 48 H 6.090537 6.952410 4.187072 11.338827 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526140 0.000000 13 C 3.390998 1.551714 0.000000 14 C 4.799085 2.544428 1.563224 0.000000 15 C 5.897801 3.918827 2.562555 1.535152 0.000000 16 C 5.462650 2.976853 2.526391 1.506938 2.481674 17 C 7.239199 4.809170 4.825253 3.916773 4.665026 18 C 6.686469 4.391029 4.274986 3.672849 4.350961 19 C 10.358505 8.947732 8.922369 8.919746 9.277904 20 C 7.391759 5.362253 5.284864 4.937149 5.489352 21 C 8.368513 6.395445 6.521905 6.142957 6.775329 22 C 9.240947 7.469334 7.586034 7.340175 7.892882 23 C 9.242377 7.658050 7.620105 7.538587 7.942883 24 C 8.367806 6.821736 6.596181 6.599908 6.886134 25 C 7.400122 5.630785 5.345089 5.240325 5.575273 26 C 3.313149 2.515603 1.525463 2.537329 2.997994 27 C 3.738861 3.583957 2.536365 3.621036 3.662654 28 C 4.396439 4.719063 3.806066 4.763655 4.651901 29 C 4.696307 5.076558 4.348408 5.118542 5.091854 30 C 4.359028 4.386287 3.844259 4.417085 4.634198 31 C 3.668933 3.103774 2.557280 3.122680 3.614921 32 H 3.131461 4.464033 5.221953 6.637957 7.639067 33 H 1.080374 2.860618 3.598048 4.874928 5.922469 34 H 4.401969 2.664062 1.930564 2.481859 3.077031 35 H 4.909920 2.738133 2.163834 1.091722 2.153309 36 H 8.162092 5.770306 5.884786 4.952560 5.661547 37 H 8.608985 6.547636 6.810561 6.305268 7.047595 38 H 10.072753 8.327270 8.545033 8.268996 8.869967 39 H 8.617849 7.278291 6.938148 7.076291 7.229215 40 H 6.860016 5.149789 4.633977 4.619290 4.804804 41 H 4.034769 3.830481 2.733433 3.865115 3.816596 42 H 5.526340 6.123511 5.431216 6.168415 6.054661 43 H 4.999512 5.062630 4.689743 5.088638 5.344961 44 H 2.720271 1.089659 2.184911 2.813084 4.225140 45 H 3.297635 1.089279 2.176735 2.737721 4.183438 46 H 6.079765 4.222641 2.784075 2.169350 1.091280 47 H 6.848216 4.710747 3.511995 2.171218 1.091845 48 H 5.883996 4.244480 2.834341 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717566 3.027141 2.500932 3.716510 1.399114 22 C 5.973057 4.402205 3.771729 2.451989 2.418992 23 C 6.320146 5.196332 4.265704 1.433969 2.792206 24 C 5.542408 4.933601 3.763196 2.452123 2.418946 25 C 4.161041 3.753893 2.487157 3.717370 1.398334 26 C 3.869690 6.254440 5.761899 10.288421 6.767347 27 C 4.877296 7.243253 6.561704 10.530321 7.377804 28 C 6.126835 8.530618 7.910369 11.865948 8.755121 29 C 6.576014 8.989332 8.553927 12.910044 9.549218 30 C 5.870150 8.219089 7.962901 12.722843 9.093086 31 C 4.531458 6.861644 6.611897 11.479229 7.764552 32 H 6.785689 7.984543 7.082719 8.880371 7.163772 33 H 5.739849 7.647299 7.230531 11.274144 8.085517 34 H 2.440570 4.189876 3.175278 7.094582 3.780691 35 H 2.120352 4.267126 4.331998 9.797953 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932777 37 H 4.820222 2.742041 2.723898 4.581612 2.158309 38 H 6.858792 5.066151 4.644137 2.672963 3.401452 39 H 6.184498 5.870667 4.631903 2.673274 3.401500 40 H 3.784571 4.022152 2.686848 4.590148 2.148078 41 H 4.899743 7.145530 6.290532 9.775011 6.920290 42 H 7.639171 10.054602 9.629453 13.928002 10.619015 43 H 6.510929 8.775447 8.659522 13.611429 9.864674 44 H 3.387570 5.160648 5.010438 9.858857 6.122937 45 H 2.569588 3.956113 3.547225 8.105896 4.479206 46 H 2.769332 4.791471 4.198180 8.597345 5.102157 47 H 2.685134 4.464768 4.392193 9.447947 5.588132 48 H 3.436935 5.698763 5.407198 10.257738 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031811 9.070815 9.025834 7.925239 6.718597 27 C 8.702333 9.609251 9.365971 8.151935 7.069599 28 C 10.082437 10.990664 10.724879 9.489889 8.430610 29 C 10.839047 11.846229 11.706681 10.527068 9.387259 30 C 10.316592 11.422681 11.445184 10.360511 9.133018 31 C 8.963077 10.091942 10.173926 9.140511 7.882374 32 H 7.931914 8.370452 8.093609 7.335684 6.839937 33 H 9.088228 10.046379 10.107003 9.216774 8.168277 34 H 5.105075 5.995774 5.839285 4.726803 3.539120 35 H 6.797045 8.065453 8.393847 7.543036 6.170833 36 H 2.929246 4.246304 5.260324 5.271269 4.275218 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388189 2.140581 1.082824 41 H 8.263731 9.056402 8.681513 7.414569 6.433132 42 H 11.915760 12.912202 12.744269 11.544227 10.425871 43 H 11.040881 12.199053 12.305126 11.267127 10.007143 44 H 7.076810 8.229029 8.539999 7.772022 6.543530 45 H 5.409913 6.503103 6.798002 6.086319 4.904998 46 H 6.455282 7.444980 7.325295 6.172252 4.940593 47 H 6.782595 7.941472 8.097242 7.135654 5.821601 48 H 7.837333 8.942407 8.944921 7.837985 6.554846 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377388 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626350 5.613520 6.430454 7.190318 7.201291 33 H 3.165475 3.688618 4.093272 4.082833 3.605974 34 H 3.200428 3.617308 4.999649 5.880574 5.636117 35 H 2.762666 4.037392 4.989143 5.046242 4.094208 36 H 7.308986 8.318907 9.601046 10.029748 9.215685 37 H 8.331509 9.142510 10.508381 11.151075 10.504462 38 H 10.046100 10.630286 12.013448 12.838982 12.368951 39 H 8.149212 8.191955 9.477373 10.607123 10.581946 40 H 5.905018 6.139379 7.478331 8.484667 8.322865 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375434 2.163429 1.083322 44 H 2.739908 3.987978 4.920351 4.975470 4.040173 45 H 3.461001 4.488554 5.708032 6.129181 5.423433 46 H 3.319641 3.649069 4.727850 5.433584 5.217393 47 H 4.007875 4.724283 5.633889 5.957078 5.405070 48 H 2.671966 3.194759 3.927381 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466877 0.000000 33 H 3.108898 4.161389 0.000000 34 H 4.434594 5.023615 4.981127 0.000000 35 H 2.827906 7.126657 4.780210 3.483847 0.000000 36 H 7.860909 8.795435 8.574462 5.230523 5.211483 37 H 9.129037 8.392983 9.261649 5.632847 6.806445 38 H 11.022786 9.123109 10.880903 7.017972 8.931544 39 H 9.437755 7.382270 9.493458 5.012857 8.081818 40 H 7.130790 6.479419 7.590689 2.756858 5.632947 41 H 3.363415 5.279321 4.251784 3.182747 4.521278 42 H 3.383811 7.968689 4.847182 6.933352 6.052418 43 H 2.132497 7.987079 4.103280 6.554115 4.562709 44 H 2.800014 5.158780 2.677988 3.644756 2.561312 45 H 4.098946 4.602342 3.784059 2.559317 3.028773 46 H 4.242229 7.415051 6.258945 2.653778 3.060115 47 H 4.428843 8.596125 6.840294 3.881957 2.514161 48 H 3.069508 7.887990 5.750291 3.754768 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708605 2.455977 0.000000 39 H 6.282678 4.951702 4.298197 0.000000 40 H 4.744354 4.292300 4.950952 2.470219 0.000000 41 H 8.221479 8.815180 10.099798 7.351961 5.456953 42 H 11.091018 12.233331 13.910145 11.583273 9.503022 43 H 9.723183 11.144937 13.113452 11.541393 9.239366 44 H 6.056302 7.087345 9.032855 8.286915 6.107882 45 H 4.864573 5.513102 7.318920 6.656211 4.598837 46 H 5.799029 6.885481 8.468956 6.399509 4.061814 47 H 5.351740 6.963031 8.869599 7.555330 5.164344 48 H 6.691931 8.110868 9.929635 8.105627 5.719846 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478747 5.974576 4.513872 0.000000 45 H 4.571388 7.186941 6.069494 1.770132 0.000000 46 H 3.490851 6.387304 6.050756 4.763309 4.411551 47 H 4.893551 6.870190 5.983267 4.909148 4.829102 48 H 3.557946 5.131632 4.544972 4.417832 4.744998 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525476761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000012 0.000024 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000317 0.000000680 0.000000355 2 9 0.000000431 0.000001127 0.000000650 3 9 -0.000000129 0.000000318 -0.000000230 4 8 0.000000069 -0.000000265 -0.000000178 5 7 0.000000651 0.000000214 0.000000539 6 7 0.000000974 -0.000000801 0.000000292 7 7 0.000000832 -0.000000055 0.000000911 8 7 -0.000000480 0.000000354 -0.000000328 9 7 -0.000000403 -0.000002095 -0.000001107 10 6 0.000001003 -0.000001017 -0.000000073 11 6 0.000000745 -0.000000630 0.000000174 12 6 0.000000553 0.000000168 0.000000339 13 6 -0.000000250 0.000000274 0.000000248 14 6 -0.000000026 0.000000968 0.000000132 15 6 -0.000000840 0.000000808 -0.000000047 16 6 0.000000547 0.000000133 0.000000179 17 6 -0.000000041 0.000000288 -0.000000061 18 6 -0.000000247 -0.000000184 0.000000184 19 6 -0.000000679 -0.000001722 -0.000001092 20 6 -0.000000264 -0.000000439 -0.000000517 21 6 -0.000000102 -0.000000753 -0.000000233 22 6 -0.000000185 -0.000001087 -0.000000558 23 6 -0.000000200 -0.000001378 -0.000000715 24 6 -0.000000523 -0.000001132 -0.000000714 25 6 -0.000000311 -0.000000733 -0.000000560 26 6 0.000000034 0.000000646 0.000000202 27 6 -0.000000011 0.000000327 -0.000000013 28 6 -0.000000565 0.000000708 0.000000348 29 6 0.000000065 0.000000943 0.000000230 30 6 0.000000190 0.000001119 0.000000583 31 6 0.000000099 0.000000985 0.000000420 32 1 0.000001014 -0.000001140 0.000000215 33 1 0.000000976 0.000000259 0.000000721 34 1 -0.000000208 -0.000000130 -0.000000138 35 1 -0.000000000 0.000001011 0.000000400 36 1 -0.000000076 0.000000276 0.000000067 37 1 0.000000075 -0.000000558 -0.000000113 38 1 -0.000000094 -0.000001232 -0.000000512 39 1 -0.000000629 -0.000001331 -0.000000968 40 1 -0.000000474 -0.000000649 -0.000000552 41 1 -0.000000328 0.000000101 -0.000000178 42 1 -0.000000074 0.000001098 0.000000421 43 1 0.000000256 0.000001430 0.000000763 44 1 0.000000621 0.000000433 0.000000491 45 1 0.000000361 0.000000100 0.000000381 46 1 -0.000000682 0.000000545 -0.000000230 47 1 -0.000000712 0.000001056 -0.000000078 48 1 -0.000000646 0.000000964 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000096 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= 3.77D-11 DEPred=-7.93D-11 R=-4.76D-01 Trust test=-4.76D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.94444916D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49804 0.50196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45791 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95407 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A5 2.25992 -0.00000 -0.00000 -0.00000 -0.00000 2.25992 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96043 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89731 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A21 1.91522 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 -0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 -0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00000 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 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0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.220521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926443 6.673680 2 9 0 -1.989197 10.819245 2.821679 3 9 0 2.367821 9.375968 -0.054678 4 8 0 1.084457 8.418389 4.470087 5 7 0 1.125820 11.197559 5.089230 6 7 0 2.143328 10.918549 5.935448 7 7 0 2.702023 12.623204 4.566726 8 7 0 -0.492368 7.381516 6.489987 9 7 0 3.769351 4.254674 11.990038 10 6 0 3.060293 11.796715 5.583466 11 6 0 1.480107 12.213160 4.284122 12 6 0 -0.101825 10.427962 5.115946 13 6 0 -0.055078 9.191359 4.179759 14 6 0 -1.351210 8.339295 4.373914 15 6 0 -1.369009 7.117972 3.443997 16 6 0 -1.478380 7.879592 5.803377 17 6 0 -2.193861 7.228663 8.034180 18 6 0 -0.874549 7.012717 7.765495 19 6 0 2.985412 4.722472 11.278567 20 6 0 0.121007 6.429784 8.682256 21 6 0 -0.114463 6.371331 10.060174 22 6 0 0.818227 5.810015 10.914138 23 6 0 2.013893 5.301811 10.397214 24 6 0 2.264404 5.361819 9.023730 25 6 0 1.322460 5.922312 8.177952 26 6 0 0.069882 9.649343 2.730044 27 6 0 1.179056 9.294865 1.966313 28 6 0 1.283546 9.734264 0.658470 29 6 0 0.320781 10.524755 0.057934 30 6 0 -0.791024 10.885635 0.808388 31 6 0 -0.892839 10.445723 2.114714 32 1 0 4.018873 11.848112 6.080634 33 1 0 0.824985 12.618467 3.526660 34 1 0 0.912616 7.973328 5.323019 35 1 0 -2.207696 8.974832 4.140717 36 1 0 -2.744126 7.002871 8.934791 37 1 0 -1.027545 6.782107 10.475298 38 1 0 0.628896 5.770809 11.980388 39 1 0 3.191664 4.967614 8.624559 40 1 0 1.511209 5.963469 7.112501 41 1 0 1.954046 8.677401 2.399049 42 1 0 0.441166 10.847250 -0.969015 43 1 0 -1.579472 11.502599 0.394513 44 1 0 -0.929769 11.081045 4.841449 45 1 0 -0.239974 10.104701 6.146939 46 1 0 -0.486909 6.499188 3.616904 47 1 0 -2.260016 6.514173 3.627461 48 1 0 -1.377295 7.427930 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917734 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647798 4.234231 4.799738 0.000000 5 N 5.482031 3.871465 5.596476 2.847601 0.000000 6 N 5.977163 5.175247 6.189633 3.085334 1.352499 7 N 7.665662 5.320433 5.658056 4.506254 2.188582 8 N 2.551362 5.245471 7.415603 2.764322 4.375253 9 N 9.342020 12.661488 13.163097 9.005267 10.139678 10 C 7.254620 5.837831 6.174804 4.068984 2.084573 11 C 6.630335 4.014699 5.259551 3.819870 1.343563 12 C 4.117884 2.996487 5.825907 2.421318 1.449174 13 C 4.045193 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875229 2.438848 3.849289 15 C 3.697781 3.804121 5.594924 2.960310 5.057073 16 C 1.734565 4.218177 7.165837 2.938724 4.277940 17 C 1.718387 6.332798 9.531500 4.986539 5.953583 18 C 2.540037 6.338250 8.789370 4.083299 5.355070 19 C 8.187407 11.551465 12.266984 7.976768 9.148373 20 C 3.984808 7.620151 9.490110 4.756590 6.054021 21 C 4.699682 8.700252 10.839734 6.072638 7.038542 22 C 6.072288 9.922797 11.637534 6.957031 7.940390 23 C 6.758193 10.190953 11.223460 6.760749 7.982682 24 C 6.291554 9.292043 9.926812 5.609863 7.129694 25 C 4.977349 7.977261 8.988700 4.476082 6.116135 26 C 5.273586 2.369995 3.620765 2.360584 3.012927 27 C 6.427570 3.618454 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346332 4.037275 4.668805 29 C 7.835930 3.614001 2.350057 4.948442 5.139522 30 C 6.923993 2.343793 3.605867 4.797163 4.700766 31 C 5.610630 1.356952 4.059869 3.683418 3.672599 32 H 8.042918 6.912037 6.817589 4.792458 3.126637 33 H 6.810442 3.413769 5.071501 4.312544 2.133332 34 H 4.118736 4.772470 5.744967 0.977292 3.239719 35 H 2.847545 2.278039 6.220740 3.355054 4.117344 36 H 2.453639 7.246018 10.610097 6.049406 6.881877 37 H 4.423390 8.706385 11.363847 6.572710 7.289919 38 H 6.768912 10.780681 12.683212 7.976330 8.785477 39 H 7.115217 9.734286 9.769414 5.797224 7.455097 40 H 4.919302 7.364955 7.984196 3.631955 5.624753 41 H 6.569799 4.507247 2.584567 2.261077 3.778124 42 H 8.867533 4.502978 2.590885 5.991413 6.106865 43 H 7.360227 2.554600 4.506157 5.763608 5.426971 44 H 4.183797 2.295735 6.144383 3.359278 2.073745 45 H 3.538288 3.824619 6.766957 2.722058 2.044133 46 H 4.193670 4.642429 5.468625 2.623060 5.181055 47 H 3.433595 4.388197 6.570000 3.939740 5.961103 48 H 4.592887 3.472054 4.882126 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445785 6.432601 0.000000 9 N 9.149275 11.237306 7.628233 0.000000 10 C 1.317533 1.358382 5.739091 9.921155 0.000000 11 C 2.200627 1.319500 5.665799 11.311909 2.087752 12 C 2.439871 3.603095 3.364721 10.017416 3.477219 13 C 3.301305 4.419153 2.967138 9.999879 4.296954 14 C 4.615488 5.900657 2.476432 10.045377 5.733946 15 C 5.743536 6.938400 3.180567 10.374778 6.788717 16 C 4.729637 6.442587 1.300667 8.885577 5.999314 17 C 6.068866 8.068085 2.302819 7.749407 7.381005 18 C 5.264235 7.382517 1.381664 6.857067 6.567410 19 C 8.224925 10.370665 6.488140 1.157405 9.082109 20 C 5.637707 7.871320 2.467401 5.383580 6.858998 21 C 6.541267 8.786153 3.729547 4.825828 7.717175 22 C 7.255368 9.500414 4.874462 3.505107 8.323671 23 C 7.174388 9.384610 5.086544 2.591374 8.151742 24 C 6.358411 8.531360 4.254271 3.505655 7.340078 25 C 5.537602 7.736027 2.876126 4.827037 6.652822 26 C 4.023017 4.375547 4.426775 11.337372 4.657873 27 C 4.395475 4.489924 5.188275 11.514696 4.783525 28 C 5.476153 5.062856 6.534209 12.830026 5.627266 29 C 6.166192 5.513892 7.205031 13.913362 6.297167 30 C 5.907474 5.417161 6.681962 13.776646 6.201942 31 C 4.903048 4.865883 5.356562 12.553371 5.429979 32 H 2.098294 2.150995 6.361552 9.625155 1.081061 33 H 3.229553 2.145934 6.159739 12.257696 3.146797 34 H 3.250238 5.039375 1.919905 8.150979 4.393022 35 H 5.092200 6.131676 3.316637 10.936948 6.147867 36 H 6.943759 8.962627 3.345273 7.701460 8.240364 37 H 6.911933 9.107102 4.065514 5.629615 8.110902 38 H 8.082947 10.306093 5.830619 3.487293 9.118325 39 H 6.613921 8.678353 4.894426 3.488332 7.476772 40 H 5.132041 7.228491 2.532331 5.639996 6.226104 41 H 4.191024 4.563732 4.939638 10.716479 4.592865 42 H 7.111544 6.237782 8.277652 14.915627 7.120135 43 H 6.700919 6.082295 7.437737 14.683274 6.967005 44 H 3.266062 3.955204 4.073759 10.944560 4.121088 45 H 2.527291 4.182735 2.756288 9.189086 3.751290 46 H 5.641324 6.969578 3.005518 9.657275 6.671867 47 H 6.641894 7.926178 3.474322 10.554207 7.748348 48 H 6.090526 6.952422 4.187082 11.338850 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391012 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897813 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976853 2.526392 1.506938 2.481673 17 C 7.239211 4.809180 4.825259 3.916772 4.665020 18 C 6.686477 4.391026 4.274987 3.672851 4.350967 19 C 10.358504 8.947712 8.922366 8.919749 9.277925 20 C 7.391764 5.362243 5.284863 4.937151 5.489363 21 C 8.368537 6.395453 6.521915 6.142962 6.775335 22 C 9.240966 7.469335 7.586040 7.340180 7.892893 23 C 9.242378 7.658033 7.620102 7.538591 7.942901 24 C 8.367788 6.821703 6.596168 6.599910 6.886159 25 C 7.400104 5.630751 5.345075 5.240326 5.575297 26 C 3.313162 2.515603 1.525463 2.537329 2.997995 27 C 3.738892 3.583958 2.536365 3.621036 3.662656 28 C 4.396466 4.719064 3.806066 4.763655 4.651902 29 C 4.696319 5.076559 4.348408 5.118542 5.091854 30 C 4.359024 4.386288 3.844260 4.417085 4.634197 31 C 3.668928 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464034 5.221948 6.637958 7.639067 33 H 1.080374 2.860615 3.598072 4.874934 5.922490 34 H 4.401991 2.664057 1.930563 2.481862 3.077038 35 H 4.909911 2.738130 2.163833 1.091722 2.153310 36 H 8.162106 5.770319 5.884793 4.952559 5.661538 37 H 8.609025 6.547661 6.810579 6.305273 7.047595 38 H 10.072783 8.327280 8.545045 8.269001 8.869974 39 H 8.617816 7.278244 6.938127 7.076292 7.229246 40 H 6.859980 5.149739 4.633951 4.619291 4.804836 41 H 4.034811 3.830482 2.733434 3.865116 3.816599 42 H 5.526351 6.123512 5.431217 6.168415 6.054661 43 H 4.999498 5.062629 4.689744 5.088638 5.344960 44 H 2.720257 1.089659 2.184909 2.813075 4.225133 45 H 3.297630 1.089279 2.176735 2.737722 4.183439 46 H 6.079786 4.222639 2.784074 2.169349 1.091280 47 H 6.848224 4.710745 3.511995 2.171219 1.091845 48 H 5.884010 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753896 2.487158 3.717370 1.398334 26 C 3.869691 6.254445 5.761902 10.288421 6.767348 27 C 4.877297 7.243257 6.561708 10.530327 7.377808 28 C 6.126836 8.530621 7.910373 11.865955 8.755126 29 C 6.576016 8.989335 8.553930 12.910048 9.549221 30 C 5.870151 8.219092 7.962902 12.722842 9.093086 31 C 4.531459 6.861648 6.611898 11.479227 7.764552 32 H 6.785707 7.984592 7.082753 8.880389 7.163803 33 H 5.739849 7.647297 7.230531 11.274141 8.085515 34 H 2.440573 4.189883 3.175283 7.094583 3.780694 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597053 2.932778 37 H 4.820225 2.742036 2.723898 4.581611 2.158310 38 H 6.858793 5.066148 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673274 3.401500 40 H 3.784571 4.022157 2.686850 4.590148 2.148079 41 H 4.899744 7.145535 6.290537 9.775020 6.920296 42 H 7.639172 10.054604 9.629456 13.928007 10.619018 43 H 6.510930 8.775450 8.659523 13.611426 9.864673 44 H 3.387562 5.160649 5.010428 9.858833 6.122920 45 H 2.569591 3.956128 3.547221 8.105869 4.479192 46 H 2.769332 4.791466 4.198189 8.597373 5.102174 47 H 2.685132 4.464756 4.392196 9.447969 5.588143 48 H 3.436934 5.698757 5.407203 10.257760 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031821 9.070824 9.025835 7.925230 6.718587 27 C 8.702347 9.609264 9.365977 8.151931 7.069593 28 C 10.082450 10.990677 10.724886 9.489886 8.430606 29 C 10.839058 11.846239 11.706685 10.527064 9.387254 30 C 10.316600 11.422688 11.445184 10.360504 9.133010 31 C 8.963085 10.091947 10.173923 9.140502 7.882364 32 H 7.931983 8.370514 8.093631 7.335665 6.839920 33 H 9.088239 10.046387 10.107001 9.216760 8.168262 34 H 5.105089 5.995786 5.839286 4.726793 3.539108 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929241 4.246301 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263748 9.056419 8.681522 7.414567 6.433128 42 H 11.915771 12.912213 12.744274 11.544225 10.425868 43 H 11.040887 12.199057 12.305123 11.267118 10.007135 44 H 7.076809 8.229021 8.539977 7.771986 6.543494 45 H 5.409919 6.503100 6.797978 6.086277 4.904956 46 H 6.455293 7.444996 7.325321 6.172285 4.940624 47 H 6.782595 7.941478 8.097263 7.135686 5.821632 48 H 7.837340 8.942418 8.944940 7.838010 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626327 5.613490 6.430414 7.190276 7.201254 33 H 3.165513 3.688683 4.093338 4.082880 3.605995 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308990 8.318911 9.601049 10.029751 9.215688 37 H 8.331527 9.142531 10.508401 11.151092 10.504477 38 H 10.046113 10.630304 12.013467 12.838997 12.368962 39 H 8.149197 8.191943 9.477365 10.607113 10.581933 40 H 5.904999 6.139363 7.478318 8.484654 8.322850 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987981 4.920355 4.975475 4.040176 45 H 3.461001 4.488554 5.708032 6.129182 5.423435 46 H 3.319640 3.649068 4.727849 5.433582 5.217391 47 H 4.007876 4.724286 5.633891 5.957080 5.405071 48 H 2.671969 3.194764 3.927384 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466848 0.000000 33 H 3.108911 4.161389 0.000000 34 H 4.434594 5.023621 4.981155 0.000000 35 H 2.827907 7.126653 4.780199 3.483848 0.000000 36 H 7.860913 8.795495 8.574460 5.230530 5.211482 37 H 9.129052 8.393081 9.261670 5.632869 6.806447 38 H 11.022796 9.123193 10.880919 7.017988 8.931544 39 H 9.437739 7.382214 9.493435 5.012838 8.081815 40 H 7.130773 6.479364 7.590663 2.756827 5.632945 41 H 3.363415 5.279297 4.251856 3.182749 4.521279 42 H 3.383811 7.968643 4.847228 6.933353 6.052419 43 H 2.132497 7.987041 4.103281 6.554115 4.562709 44 H 2.800015 5.158782 2.677966 3.644749 2.561300 45 H 4.098947 4.602353 3.784048 2.559309 3.028773 46 H 4.242227 7.415054 6.258977 2.653787 3.060115 47 H 4.428845 8.596127 6.840307 3.881963 2.514162 48 H 3.069509 7.887983 5.750318 3.754777 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708599 2.455976 0.000000 39 H 6.282684 4.951701 4.298197 0.000000 40 H 4.744362 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815203 10.099820 7.351951 5.456937 42 H 11.091020 12.233348 13.910160 11.583265 9.503011 43 H 9.723185 11.144949 13.113459 11.541379 9.239352 44 H 6.056306 7.087360 9.032856 8.286867 6.107834 45 H 4.864592 5.513129 7.318927 6.656156 4.598778 46 H 5.799022 6.885485 8.468969 6.399549 4.061855 47 H 5.351723 6.963019 8.869599 7.555372 5.164389 48 H 6.691922 8.110869 9.929643 8.105658 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974581 4.513875 0.000000 45 H 4.571387 7.186942 6.069496 1.770132 0.000000 46 H 3.490851 6.387301 6.050753 4.763302 4.411551 47 H 4.893553 6.870192 5.983267 4.909138 4.829103 48 H 3.557951 5.131633 4.544971 4.417827 4.745000 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520315566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3574 3424. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000728 0.000000268 2 9 0.000000333 0.000001132 0.000000665 3 9 -0.000000334 0.000000394 -0.000000093 4 8 -0.000000128 -0.000000070 -0.000000126 5 7 0.000000745 -0.000000303 0.000000414 6 7 0.000000616 -0.000000440 0.000000245 7 7 0.000001297 -0.000000530 0.000000402 8 7 -0.000000273 0.000000081 -0.000000157 9 7 -0.000000528 -0.000002079 -0.000001178 10 6 0.000000946 -0.000000796 0.000000279 11 6 0.000000638 -0.000000122 0.000000615 12 6 0.000000536 0.000000212 0.000000367 13 6 0.000000023 0.000000386 0.000000175 14 6 -0.000000164 0.000000645 0.000000146 15 6 -0.000000638 0.000000812 -0.000000072 16 6 -0.000000044 0.000000401 0.000000098 17 6 -0.000000028 0.000000250 0.000000030 18 6 -0.000000205 -0.000000083 -0.000000047 19 6 -0.000000232 -0.000001881 -0.000000785 20 6 -0.000000220 -0.000000503 -0.000000382 21 6 -0.000000084 -0.000000686 -0.000000355 22 6 -0.000000271 -0.000001037 -0.000000483 23 6 -0.000000448 -0.000001288 -0.000000796 24 6 -0.000000491 -0.000001157 -0.000000927 25 6 -0.000000447 -0.000000745 -0.000000547 26 6 0.000000032 0.000000554 0.000000223 27 6 -0.000000187 0.000000392 0.000000065 28 6 -0.000000235 0.000000597 0.000000134 29 6 -0.000000020 0.000000955 0.000000343 30 6 0.000000145 0.000001136 0.000000538 31 6 0.000000221 0.000000893 0.000000457 32 1 0.000000991 -0.000001127 0.000000180 33 1 0.000000938 0.000000212 0.000000632 34 1 -0.000000161 -0.000000136 -0.000000154 35 1 -0.000000017 0.000000950 0.000000372 36 1 -0.000000051 0.000000255 0.000000071 37 1 0.000000076 -0.000000492 -0.000000146 38 1 -0.000000038 -0.000001217 -0.000000508 39 1 -0.000000633 -0.000001385 -0.000000936 40 1 -0.000000527 -0.000000646 -0.000000567 41 1 -0.000000289 0.000000093 -0.000000155 42 1 -0.000000059 0.000001102 0.000000398 43 1 0.000000267 0.000001422 0.000000734 44 1 0.000000668 0.000000435 0.000000593 45 1 0.000000503 0.000000064 0.000000307 46 1 -0.000000770 0.000000563 -0.000000264 47 1 -0.000000753 0.000001050 -0.000000072 48 1 -0.000000643 0.000001007 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000037 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= -4.82D-11 DEPred=-6.22D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.22445047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818115D-03 Quartic linear search produced a step of -0.11501. Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 -0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 -0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 -0.00000 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1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11323 0.00000 -0.00000 0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 -0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A17 1.85718 -0.00000 -0.00000 0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.820066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926446 6.673682 2 9 0 -1.989199 10.819242 2.821676 3 9 0 2.367826 9.375971 -0.054674 4 8 0 1.084457 8.418391 4.470090 5 7 0 1.125817 11.197561 5.089229 6 7 0 2.143323 10.918553 5.935450 7 7 0 2.702021 12.623205 4.566724 8 7 0 -0.492368 7.381515 6.489987 9 7 0 3.769351 4.254669 11.990035 10 6 0 3.060290 11.796719 5.583467 11 6 0 1.480105 12.213161 4.284120 12 6 0 -0.101828 10.427964 5.115945 13 6 0 -0.055079 9.191360 4.179760 14 6 0 -1.351210 8.339295 4.373915 15 6 0 -1.369008 7.117972 3.443998 16 6 0 -1.478381 7.879593 5.803378 17 6 0 -2.193860 7.228666 8.034182 18 6 0 -0.874549 7.012718 7.765495 19 6 0 2.985412 4.722468 11.278564 20 6 0 0.121008 6.429784 8.682256 21 6 0 -0.114460 6.371335 10.060175 22 6 0 0.818231 5.810019 10.914138 23 6 0 2.013893 5.301809 10.397212 24 6 0 2.264401 5.361811 9.023728 25 6 0 1.322457 5.922305 8.177950 26 6 0 0.069883 9.649343 2.730045 27 6 0 1.179058 9.294866 1.966315 28 6 0 1.283549 9.734265 0.658472 29 6 0 0.320783 10.524753 0.057935 30 6 0 -0.791023 10.885632 0.808386 31 6 0 -0.892839 10.445721 2.114713 32 1 0 4.018869 11.848116 6.080636 33 1 0 0.824984 12.618466 3.526656 34 1 0 0.912615 7.973329 5.323021 35 1 0 -2.207697 8.974831 4.140717 36 1 0 -2.744124 7.002875 8.934794 37 1 0 -1.027538 6.782117 10.475299 38 1 0 0.628902 5.770817 11.980389 39 1 0 3.191659 4.967601 8.624555 40 1 0 1.511203 5.963459 7.112498 41 1 0 1.954048 8.677404 2.399053 42 1 0 0.441169 10.847249 -0.969015 43 1 0 -1.579471 11.502595 0.394510 44 1 0 -0.929771 11.081046 4.841447 45 1 0 -0.239977 10.104705 6.146939 46 1 0 -0.486907 6.499188 3.616904 47 1 0 -2.260014 6.514172 3.627462 48 1 0 -1.377295 7.427929 2.397750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917734 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647797 4.234231 4.799738 0.000000 5 N 5.482029 3.871466 5.596474 2.847601 0.000000 6 N 5.977160 5.175248 6.189632 3.085335 1.352499 7 N 7.665660 5.320434 5.658050 4.506253 2.188582 8 N 2.551362 5.245472 7.415602 2.764321 4.375254 9 N 9.342020 12.661490 13.163093 9.005266 10.139681 10 C 7.254617 5.837832 6.174801 4.068983 2.084573 11 C 6.630334 4.014700 5.259547 3.819869 1.343563 12 C 4.117882 2.996488 5.825906 2.421318 1.449174 13 C 4.045192 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994430 5.875230 2.438848 3.849289 15 C 3.697783 3.804119 5.594925 2.960311 5.057073 16 C 1.734565 4.218177 7.165837 2.938723 4.277940 17 C 1.718387 6.332798 9.531499 4.986537 5.953581 18 C 2.540037 6.338251 8.789369 4.083297 5.355070 19 C 8.187407 11.551466 12.266980 7.976767 9.148377 20 C 3.984808 7.620151 9.490108 4.756589 6.054022 21 C 4.699682 8.700252 10.839730 6.072634 7.038540 22 C 6.072288 9.922798 11.637529 6.957028 7.940389 23 C 6.758192 10.190955 11.223457 6.760748 7.982684 24 C 6.291553 9.292045 9.926810 5.609863 7.129700 25 C 4.977348 7.977263 8.988699 4.476083 6.116142 26 C 5.273586 2.369995 3.620765 2.360584 3.012927 27 C 6.427570 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668803 29 C 7.835930 3.614001 2.350057 4.948441 5.139521 30 C 6.923994 2.343793 3.605867 4.797163 4.700765 31 C 5.610630 1.356952 4.059869 3.683418 3.672599 32 H 8.042914 6.912039 6.817586 4.792458 3.126637 33 H 6.810441 3.413770 5.071495 4.312543 2.133332 34 H 4.118735 4.772470 5.744967 0.977292 3.239720 35 H 2.847545 2.278039 6.220742 3.355054 4.117344 36 H 2.453639 7.246018 10.610096 6.049405 6.881875 37 H 4.423391 8.706384 11.363843 6.572706 7.289914 38 H 6.768912 10.780680 12.683206 7.976326 8.785474 39 H 7.115217 9.734289 9.769413 5.797226 7.455107 40 H 4.919301 7.364957 7.984197 3.631959 5.624764 41 H 6.569799 4.507247 2.584567 2.261077 3.778122 42 H 8.867534 4.502978 2.590885 5.991413 6.106864 43 H 7.360227 2.554600 4.506157 5.763608 5.426972 44 H 4.183796 2.295735 6.144382 3.359278 2.073745 45 H 3.538286 3.824619 6.766956 2.722058 2.044133 46 H 4.193672 4.642427 5.468625 2.623061 5.181055 47 H 3.433597 4.388195 6.570002 3.939741 5.961103 48 H 4.592888 3.472051 4.882128 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432602 0.000000 9 N 9.149280 11.237309 7.628233 0.000000 10 C 1.317533 1.358382 5.739092 9.921159 0.000000 11 C 2.200626 1.319500 5.665800 11.311912 2.087753 12 C 2.439871 3.603095 3.364723 10.017420 3.477219 13 C 3.301305 4.419152 2.967138 9.999879 4.296954 14 C 4.615488 5.900656 2.476432 10.045377 5.733945 15 C 5.743537 6.938399 3.180566 10.374776 6.788717 16 C 4.729637 6.442587 1.300667 8.885577 5.999314 17 C 6.068863 8.068083 2.302819 7.749408 7.381002 18 C 5.264235 7.382517 1.381664 6.857067 6.567409 19 C 8.224929 10.370668 6.488140 1.157405 9.082112 20 C 5.637708 7.871321 2.467400 5.383580 6.858998 21 C 6.541264 8.786150 3.729547 4.825829 7.717171 22 C 7.255365 9.500412 4.874462 3.505107 8.323668 23 C 7.174391 9.384612 5.086544 2.591374 8.151744 24 C 6.358420 8.531367 4.254271 3.505655 7.340086 25 C 5.537610 7.736033 2.876126 4.827038 6.652829 26 C 4.023018 4.375545 4.426774 11.337371 4.657872 27 C 4.395475 4.489920 5.188274 11.514694 4.783523 28 C 5.476152 5.062852 6.534208 12.830023 5.627264 29 C 6.166191 5.513889 7.205030 13.913360 6.297166 30 C 5.907475 5.417160 6.681962 13.776645 6.201942 31 C 4.903048 4.865883 5.356562 12.553371 5.429979 32 H 2.098294 2.150995 6.361553 9.625160 1.081061 33 H 3.229553 2.145934 6.159740 12.257699 3.146797 34 H 3.250239 5.039375 1.919904 8.150979 4.393022 35 H 5.092200 6.131676 3.316637 10.936948 6.147866 36 H 6.943756 8.962625 3.345273 7.701460 8.240361 37 H 6.911925 9.107095 4.065514 5.629615 8.110893 38 H 8.082942 10.306089 5.830618 3.487294 9.118319 39 H 6.613934 8.678364 4.894427 3.488332 7.476785 40 H 5.132054 7.228501 2.532331 5.639996 6.226116 41 H 4.191023 4.563727 4.939638 10.716475 4.592862 42 H 7.111543 6.237778 8.277651 14.915625 7.120134 43 H 6.700919 6.082295 7.437737 14.683274 6.967006 44 H 3.266062 3.955205 4.073761 10.944564 4.121089 45 H 2.527291 4.182735 2.756292 9.189092 3.751289 46 H 5.641326 6.969577 3.005518 9.657273 6.671867 47 H 6.641895 7.926178 3.474321 10.554204 7.748348 48 H 6.090528 6.952421 4.187082 11.338848 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391012 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897813 3.918826 2.562556 1.535152 0.000000 16 C 5.462654 2.976853 2.526392 1.506938 2.481673 17 C 7.239210 4.809180 4.825258 3.916773 4.665021 18 C 6.686477 4.391027 4.274987 3.672851 4.350967 19 C 10.358508 8.947716 8.922366 8.919749 9.277923 20 C 7.391765 5.362245 5.284863 4.937151 5.489362 21 C 8.368534 6.395452 6.521913 6.142961 6.775334 22 C 9.240965 7.469335 7.586039 7.340179 7.892892 23 C 9.242381 7.658036 7.620102 7.538591 7.942899 24 C 8.367795 6.821708 6.596170 6.599910 6.886156 25 C 7.400110 5.630757 5.345077 5.240326 5.575294 26 C 3.313161 2.515602 1.525463 2.537329 2.997995 27 C 3.738889 3.583957 2.536365 3.621037 3.662657 28 C 4.396462 4.719063 3.806066 4.763655 4.651903 29 C 4.696317 5.076558 4.348408 5.118543 5.091854 30 C 4.359023 4.386287 3.844260 4.417085 4.634196 31 C 3.668928 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464034 5.221948 6.637957 7.639067 33 H 1.080374 2.860615 3.598071 4.874933 5.922488 34 H 4.401991 2.664058 1.930564 2.481862 3.077039 35 H 4.909911 2.738129 2.163833 1.091722 2.153310 36 H 8.162105 5.770318 5.884792 4.952559 5.661540 37 H 8.609019 6.547657 6.810576 6.305272 7.047595 38 H 10.072780 8.327279 8.545043 8.269001 8.869974 39 H 8.617826 7.278252 6.938130 7.076292 7.229242 40 H 6.859990 5.149747 4.633955 4.619291 4.804832 41 H 4.034807 3.830481 2.733434 3.865117 3.816601 42 H 5.526349 6.123511 5.431217 6.168416 6.054662 43 H 4.999498 5.062629 4.689744 5.088638 5.344959 44 H 2.720258 1.089659 2.184909 2.813076 4.225132 45 H 3.297630 1.089279 2.176736 2.737723 4.183440 46 H 6.079786 4.222640 2.784074 2.169349 1.091280 47 H 6.848223 4.710745 3.511995 2.171219 1.091845 48 H 5.884009 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027139 2.500932 3.716510 1.399115 22 C 5.973058 4.402204 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433970 2.792206 24 C 5.542408 4.933603 3.763196 2.452123 2.418946 25 C 4.161041 3.753895 2.487158 3.717370 1.398334 26 C 3.869691 6.254444 5.761901 10.288421 6.767347 27 C 4.877297 7.243256 6.561707 10.530325 7.377807 28 C 6.126836 8.530621 7.910372 11.865952 8.755124 29 C 6.576016 8.989335 8.553929 12.910047 9.549220 30 C 5.870151 8.219092 7.962902 12.722841 9.093086 31 C 4.531459 6.861648 6.611898 11.479227 7.764552 32 H 6.785706 7.984589 7.082752 8.880392 7.163803 33 H 5.739849 7.647297 7.230531 11.274144 8.085517 34 H 2.440572 4.189881 3.175282 7.094582 3.780693 35 H 2.120352 4.267125 4.331997 9.797952 5.703132 36 H 3.489485 1.079294 2.205145 6.597053 2.932778 37 H 4.820224 2.742037 2.723898 4.581612 2.158310 38 H 6.858793 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870670 4.631903 2.673275 3.401501 40 H 3.784571 4.022156 2.686850 4.590148 2.148079 41 H 4.899744 7.145534 6.290536 9.775017 6.920294 42 H 7.639173 10.054604 9.629455 13.928005 10.619017 43 H 6.510930 8.775450 8.659523 13.611426 9.864673 44 H 3.387563 5.160650 5.010429 9.858837 6.122923 45 H 2.569591 3.956127 3.547223 8.105874 4.479195 46 H 2.769333 4.791468 4.198189 8.597371 5.102173 47 H 2.685132 4.464757 4.392196 9.447967 5.588142 48 H 3.436935 5.698758 5.407203 10.257758 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031819 9.070822 9.025834 7.925230 6.718588 27 C 8.702344 9.609261 9.365974 8.151930 7.069593 28 C 10.082447 10.990673 10.724883 9.489885 8.430605 29 C 10.839056 11.846237 11.706683 10.527063 9.387254 30 C 10.316599 11.422686 11.445183 10.360504 9.133011 31 C 8.963083 10.091946 10.173923 9.140503 7.882365 32 H 7.931978 8.370510 8.093633 7.335673 6.839927 33 H 9.088238 10.046387 10.107003 9.216765 8.168267 34 H 5.105086 5.995783 5.839285 4.726794 3.539109 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929242 4.246302 5.260325 5.271273 4.275222 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263744 9.056414 8.681519 7.414566 6.433127 42 H 11.915769 12.912210 12.744272 11.544224 10.425867 43 H 11.040886 12.199056 12.305123 11.267119 10.007135 44 H 7.076809 8.229023 8.539980 7.771991 6.543500 45 H 5.409918 6.503100 6.797982 6.086285 4.904964 46 H 6.455293 7.444996 7.325319 6.172282 4.940621 47 H 6.782596 7.941478 8.097260 7.135681 5.821628 48 H 7.837340 8.942417 8.944939 7.838008 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626327 5.613488 6.430412 7.190275 7.201254 33 H 3.165511 3.688679 4.093333 4.082876 3.605993 34 H 3.200428 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989145 5.046244 4.094209 36 H 7.308990 8.318911 9.601049 10.029751 9.215688 37 H 8.331523 9.142527 10.508397 11.151089 10.504475 38 H 10.046110 10.630300 12.013462 12.838994 12.368960 39 H 8.149198 8.191944 9.477364 10.607113 10.581934 40 H 5.905002 6.139365 7.478319 8.484655 8.322852 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987979 4.920354 4.975473 4.040175 45 H 3.461001 4.488554 5.708031 6.129181 5.423435 46 H 3.319640 3.649068 4.727849 5.433581 5.217389 47 H 4.007877 4.724287 5.633892 5.957080 5.405071 48 H 2.671969 3.194766 3.927386 4.236570 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466849 0.000000 33 H 3.108910 4.161389 0.000000 34 H 4.434594 5.023621 4.981154 0.000000 35 H 2.827908 7.126653 4.780199 3.483848 0.000000 36 H 7.860913 8.795491 8.574459 5.230529 5.211482 37 H 9.129050 8.393071 9.261666 5.632864 6.806446 38 H 11.022794 9.123186 10.880917 7.017984 8.931543 39 H 9.437741 7.382228 9.493443 5.012840 8.081815 40 H 7.130775 6.479377 7.590671 2.756831 5.632945 41 H 3.363415 5.279295 4.251852 3.182749 4.521280 42 H 3.383811 7.968642 4.847224 6.933353 6.052421 43 H 2.132497 7.987041 4.103281 6.554115 4.562710 44 H 2.800014 5.158782 2.677966 3.644750 2.561299 45 H 4.098947 4.602353 3.784048 2.559311 3.028772 46 H 4.242226 7.415054 6.258975 2.653788 3.060115 47 H 4.428844 8.596127 6.840306 3.881963 2.514162 48 H 3.069507 7.887984 5.750316 3.754778 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708601 2.455976 0.000000 39 H 6.282683 4.951701 4.298197 0.000000 40 H 4.744361 4.292300 4.950952 2.470218 0.000000 41 H 8.221482 8.815199 10.099814 7.351951 5.456938 42 H 11.091020 12.233345 13.910157 11.583265 9.503012 43 H 9.723186 11.144948 13.113458 11.541380 9.239354 44 H 6.056306 7.087358 9.032856 8.286875 6.107841 45 H 4.864590 5.513125 7.318926 6.656165 4.598788 46 H 5.799024 6.885486 8.468969 6.399545 4.061851 47 H 5.351725 6.963022 8.869600 7.555366 5.164382 48 H 6.691923 8.110870 9.929643 8.105655 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478749 5.974580 4.513874 0.000000 45 H 4.571387 7.186942 6.069496 1.770132 0.000000 46 H 3.490852 6.387300 6.050751 4.763302 4.411553 47 H 4.893555 6.870193 5.983267 4.909138 4.829103 48 H 3.557954 5.131633 4.544969 4.417826 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520913430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2651 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000114 0.000000722 0.000000296 2 9 0.000000384 0.000001118 0.000000661 3 9 -0.000000318 0.000000374 -0.000000110 4 8 -0.000000065 -0.000000056 -0.000000123 5 7 0.000000669 0.000000076 0.000000419 6 7 0.000000872 -0.000000774 0.000000217 7 7 0.000000892 -0.000000442 0.000000555 8 7 -0.000000241 0.000000128 -0.000000152 9 7 -0.000000392 -0.000002141 -0.000001049 10 6 0.000000926 -0.000000757 0.000000236 11 6 0.000000947 -0.000000222 0.000000400 12 6 0.000000486 0.000000166 0.000000344 13 6 -0.000000032 0.000000271 0.000000189 14 6 -0.000000141 0.000000758 0.000000150 15 6 -0.000000663 0.000000835 -0.000000052 16 6 0.000000030 0.000000366 0.000000122 17 6 -0.000000106 0.000000219 0.000000016 18 6 -0.000000188 -0.000000064 -0.000000092 19 6 -0.000000704 -0.000001615 -0.000001215 20 6 -0.000000256 -0.000000497 -0.000000371 21 6 -0.000000103 -0.000000696 -0.000000266 22 6 -0.000000059 -0.000001175 -0.000000570 23 6 -0.000000255 -0.000001388 -0.000000679 24 6 -0.000000490 -0.000001144 -0.000000623 25 6 -0.000000357 -0.000000779 -0.000000574 26 6 0.000000000 0.000000584 0.000000215 27 6 -0.000000109 0.000000347 0.000000002 28 6 -0.000000285 0.000000615 0.000000156 29 6 -0.000000008 0.000000947 0.000000333 30 6 0.000000173 0.000001136 0.000000544 31 6 0.000000116 0.000000969 0.000000445 32 1 0.000001009 -0.000001155 0.000000183 33 1 0.000000952 0.000000222 0.000000728 34 1 -0.000000196 -0.000000145 -0.000000153 35 1 -0.000000018 0.000000942 0.000000360 36 1 -0.000000052 0.000000243 0.000000072 37 1 0.000000045 -0.000000531 -0.000000155 38 1 -0.000000086 -0.000001245 -0.000000533 39 1 -0.000000649 -0.000001313 -0.000000948 40 1 -0.000000511 -0.000000596 -0.000000582 41 1 -0.000000308 0.000000080 -0.000000155 42 1 -0.000000059 0.000001100 0.000000406 43 1 0.000000277 0.000001432 0.000000748 44 1 0.000000631 0.000000473 0.000000588 45 1 0.000000483 0.000000010 0.000000363 46 1 -0.000000737 0.000000543 -0.000000252 47 1 -0.000000750 0.000001052 -0.000000073 48 1 -0.000000641 0.000001007 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002141 RMS 0.000000620 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 0.000000061 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 4.05D-11 DEPred=-2.82D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-8.98715958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 0.00000 0.00000 0.00000 0.00000 2.11324 A5 2.25992 -0.00000 0.00000 -0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85719 A18 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91183 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94768 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 -0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92385 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92584 -0.00000 0.00000 0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 -0.00000 0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14203 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2.09438 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08385 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04185 -0.00000 0.00000 -0.00000 -0.00000 2.04185 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 -0.00000 0.00000 -0.00000 -0.00000 2.06802 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14055 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 0.00000 0.00000 0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12244 A80 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A82 2.05366 0.00000 0.00000 -0.00000 -0.00000 2.05366 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.11345 -0.00000 0.00000 -0.00001 -0.00001 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27113 -0.00000 0.00000 -0.00002 -0.00002 1.27111 D6 -0.83631 -0.00000 0.00000 -0.00002 -0.00002 -0.83632 D7 -2.93514 0.00000 0.00000 -0.00002 -0.00002 -2.93515 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 0.00000 0.00000 0.00000 0.00000 3.11825 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 0.00000 0.00000 0.00000 0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 -0.00000 -0.00000 -3.11614 D13 0.03453 0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55923 0.00000 0.00000 0.00003 0.00003 -1.55919 D15 2.58161 0.00000 0.00000 0.00004 0.00004 2.58165 D16 0.54199 0.00000 0.00000 0.00004 0.00004 0.54203 D17 1.55270 0.00000 0.00000 0.00003 0.00003 1.55273 D18 -0.58965 0.00000 0.00000 0.00004 0.00004 -0.58962 D19 -2.62927 0.00000 0.00000 0.00004 0.00004 -2.62924 D20 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D26 -0.00744 0.00000 0.00000 0.00000 0.00000 -0.00744 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92708 0.00000 0.00000 0.00001 0.00001 0.92709 D31 3.04216 0.00000 0.00000 0.00001 0.00001 3.04217 D32 -1.12244 0.00000 0.00000 0.00001 0.00001 -1.12242 D33 3.05283 0.00000 0.00000 0.00001 0.00001 3.05284 D34 -1.11527 0.00000 0.00000 0.00001 0.00001 -1.11526 D35 1.00332 0.00000 0.00000 0.00001 0.00001 1.00333 D36 -1.14007 0.00000 0.00000 0.00001 0.00001 -1.14006 D37 0.97502 0.00000 0.00000 0.00001 0.00001 0.97503 D38 3.09361 0.00000 0.00000 0.00001 0.00001 3.09361 D39 -1.05514 0.00000 0.00000 0.00000 0.00000 -1.05514 D40 1.07473 0.00000 0.00000 0.00000 0.00000 1.07473 D41 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D42 3.11858 0.00000 0.00000 -0.00000 -0.00000 3.11858 D43 -1.03473 0.00000 0.00000 -0.00000 -0.00000 -1.03473 D44 1.03071 0.00000 0.00000 -0.00000 -0.00000 1.03071 D45 1.00837 0.00000 0.00000 -0.00000 -0.00000 1.00837 D46 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D47 -1.07950 0.00000 0.00000 -0.00000 -0.00000 -1.07950 D48 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01002 D49 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D50 2.06764 0.00000 0.00000 0.00000 0.00000 2.06765 D51 -1.05848 0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10667 0.00000 0.00000 0.00000 0.00000 -2.10667 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00366 0.00000 0.00000 -0.00000 -0.00000 1.00366 D55 3.09771 0.00000 0.00000 -0.00000 -0.00000 3.09771 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14034 -0.00000 0.00000 -0.00000 -0.00000 -1.14035 D58 0.95371 -0.00000 0.00000 -0.00000 -0.00000 0.95370 D59 3.04423 -0.00000 0.00000 -0.00000 -0.00000 3.04423 D60 3.08028 0.00000 0.00000 -0.00000 -0.00000 3.08028 D61 -1.10885 0.00000 0.00000 -0.00000 -0.00000 -1.10886 D62 0.98167 0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38673 0.00000 0.00000 0.00003 0.00003 2.38676 D64 -0.78622 0.00000 0.00000 0.00003 0.00003 -0.78619 D65 -1.74357 0.00000 0.00000 0.00004 0.00004 -1.74353 D66 1.36667 0.00000 0.00000 0.00003 0.00003 1.36670 D67 0.32600 0.00000 0.00000 0.00003 0.00003 0.32603 D68 -2.84695 0.00000 0.00000 0.00003 0.00003 -2.84692 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84397 0.00000 0.00000 0.00003 0.00003 2.84399 D74 -0.29931 0.00000 0.00000 0.00003 0.00003 -0.29929 D75 -0.31127 0.00000 0.00000 0.00003 0.00003 -0.31124 D76 2.82864 0.00000 0.00000 0.00003 0.00003 2.82867 D77 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D78 -0.02951 0.00000 0.00000 0.00000 0.00000 -0.02951 D79 -0.01027 -0.00000 0.00000 0.00000 0.00000 -0.01027 D80 3.11375 0.00000 0.00000 0.00000 0.00000 3.11375 D81 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D82 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D83 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D84 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.11766 0.00000 0.00000 -0.00000 -0.00000 -3.11766 D88 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D89 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00591 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D92 -3.13220 -0.00000 0.00000 -0.00000 -0.00000 -3.13220 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D95 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D100 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.405911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978088 7.926410 6.673668 2 9 0 -1.989180 10.819266 2.821696 3 9 0 2.367805 9.375952 -0.054692 4 8 0 1.084455 8.418365 4.470075 5 7 0 1.125839 11.197546 5.089224 6 7 0 2.143374 10.918513 5.935403 7 7 0 2.702021 12.623214 4.566717 8 7 0 -0.492368 7.381521 6.489991 9 7 0 3.769352 4.254713 11.990063 10 6 0 3.060326 11.796694 5.583420 11 6 0 1.480098 12.213174 4.284137 12 6 0 -0.101805 10.427948 5.115952 13 6 0 -0.055073 9.191350 4.179758 14 6 0 -1.351212 8.339299 4.373916 15 6 0 -1.369031 7.117982 3.443992 16 6 0 -1.478381 7.879588 5.803377 17 6 0 -2.193872 7.228631 8.034168 18 6 0 -0.874555 7.012707 7.765494 19 6 0 2.985411 4.722502 11.278587 20 6 0 0.121003 6.429783 8.682260 21 6 0 -0.114491 6.371293 10.060172 22 6 0 0.818201 5.809988 10.914141 23 6 0 2.013891 5.301831 10.397228 24 6 0 2.264425 5.361875 9.023751 25 6 0 1.322480 5.922357 8.177967 26 6 0 0.069886 9.649341 2.730045 27 6 0 1.179051 9.294854 1.966305 28 6 0 1.283538 9.734258 0.658464 29 6 0 0.320778 10.524761 0.057937 30 6 0 -0.791018 10.885651 0.808398 31 6 0 -0.892830 10.445734 2.114723 32 1 0 4.018921 11.848078 6.080559 33 1 0 0.824951 12.618504 3.526709 34 1 0 0.912619 7.973313 5.323012 35 1 0 -2.207693 8.974848 4.140728 36 1 0 -2.744141 7.002826 8.934774 37 1 0 -1.027592 6.782032 10.475289 38 1 0 0.628850 5.770753 11.980387 39 1 0 3.191705 4.967707 8.624588 40 1 0 1.511249 5.963541 7.112521 41 1 0 1.954036 8.677380 2.399035 42 1 0 0.441161 10.847260 -0.969012 43 1 0 -1.579461 11.502625 0.394531 44 1 0 -0.929750 11.081033 4.841465 45 1 0 -0.239945 10.104684 6.146945 46 1 0 -0.486936 6.499188 3.616888 47 1 0 -2.260043 6.514190 3.627460 48 1 0 -1.377323 7.427945 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917748 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647806 4.234231 4.799738 0.000000 5 N 5.482063 3.871450 5.596477 2.847614 0.000000 6 N 5.977214 5.175231 6.189596 3.085325 1.352499 7 N 7.665693 5.320404 5.658077 4.506286 2.188582 8 N 2.551362 5.245467 7.415607 2.764322 4.375248 9 N 9.342021 12.661476 13.163113 9.005269 10.139658 10 C 7.254666 5.837807 6.174777 4.068993 2.084573 11 C 6.630356 4.014673 5.259590 3.819906 1.343563 12 C 4.117910 2.996485 5.825910 2.421321 1.449174 13 C 4.045204 2.869706 4.882109 1.407237 2.499301 14 C 2.847115 2.994432 5.875228 2.438847 3.849289 15 C 3.697759 3.804121 5.594923 2.960311 5.057076 16 C 1.734566 4.218180 7.165837 2.938725 4.277947 17 C 1.718386 6.332805 9.531503 4.986547 5.953610 18 C 2.540038 6.338250 8.789376 4.083305 5.355080 19 C 8.187407 11.551455 12.266999 7.976771 9.148357 20 C 3.984808 7.620147 9.490119 4.756594 6.054020 21 C 4.699680 8.700256 10.839753 6.072657 7.038570 22 C 6.072287 9.922798 11.637555 6.957047 7.940409 23 C 6.758193 10.190945 11.223473 6.760752 7.982669 24 C 6.291556 9.292027 9.926814 5.609850 7.129652 25 C 4.977352 7.977246 8.988698 4.476066 6.116095 26 C 5.273594 2.369995 3.620765 2.360585 3.012923 27 C 6.427574 3.618454 2.346091 2.654439 3.657279 28 C 7.590286 4.070319 1.346332 4.037275 4.668802 29 C 7.835933 3.614001 2.350057 4.948442 5.139515 30 C 6.923999 2.343793 3.605867 4.797164 4.700754 31 C 5.610639 1.356952 4.059869 3.683418 3.672588 32 H 8.042972 6.912013 6.817543 4.792460 3.126637 33 H 6.810448 3.413742 5.071585 4.312593 2.133333 34 H 4.118746 4.772469 5.744969 0.977292 3.239722 35 H 2.847545 2.278041 6.220741 3.355053 4.117338 36 H 2.453638 7.246026 10.610100 6.049416 6.881910 37 H 4.423387 8.706399 11.363874 6.572740 7.289974 38 H 6.768909 10.780686 12.683239 7.976353 8.785512 39 H 7.115221 9.734263 9.769408 5.797199 7.455032 40 H 4.919308 7.364933 7.984183 3.631918 5.624685 41 H 6.569802 4.507247 2.584566 2.261077 3.778130 42 H 8.867535 4.502978 2.590885 5.991413 6.106857 43 H 7.360233 2.554599 4.506157 5.763608 5.426957 44 H 4.183815 2.295731 6.144390 3.359279 2.073742 45 H 3.538325 3.824621 6.766957 2.722058 2.044135 46 H 4.193651 4.642428 5.468621 2.623059 5.181060 47 H 3.433560 4.388200 6.570000 3.939740 5.961105 48 H 4.592867 3.472054 4.882128 3.366874 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445786 6.432608 0.000000 9 N 9.149259 11.237306 7.628235 0.000000 10 C 1.317533 1.358382 5.739098 9.921152 0.000000 11 C 2.200627 1.319500 5.665799 11.311899 2.087752 12 C 2.439873 3.603094 3.364706 10.017389 3.477220 13 C 3.301295 4.419162 2.967134 9.999873 4.296951 14 C 4.615486 5.900661 2.476434 10.045382 5.733946 15 C 5.743531 6.938412 3.180582 10.374807 6.788718 16 C 4.729652 6.442599 1.300666 8.885578 5.999330 17 C 6.068916 8.068117 2.302819 7.749408 7.381054 18 C 5.264261 7.382537 1.381665 6.857068 6.567440 19 C 8.224914 10.370668 6.488142 1.157405 9.082111 20 C 5.637721 7.871335 2.467401 5.383580 6.859020 21 C 6.541321 8.786199 3.729550 4.825828 7.717237 22 C 7.255408 9.500454 4.874465 3.505107 8.323723 23 C 7.174383 9.384616 5.086546 2.591374 8.151749 24 C 6.358362 8.531335 4.254270 3.505655 7.340043 25 C 5.537557 7.736003 2.876125 4.827037 6.652790 26 C 4.022992 4.375548 4.426774 11.337371 4.657854 27 C 4.395443 4.489940 5.188277 11.514703 4.783504 28 C 5.476117 5.062865 6.534211 12.830035 5.627238 29 C 6.166157 5.513884 7.205032 13.913367 6.297133 30 C 5.907445 5.417140 6.681962 13.776644 6.201909 31 C 4.903024 4.865865 5.356561 12.553366 5.429952 32 H 2.098294 2.150995 6.361563 9.625160 1.081061 33 H 3.229553 2.145934 6.159737 12.257685 3.146797 34 H 3.250228 5.039397 1.919907 8.150980 4.393028 35 H 5.092197 6.131667 3.316635 10.936946 6.147861 36 H 6.943820 8.962665 3.345273 7.701461 8.240423 37 H 6.912023 9.107175 4.065519 5.629614 8.110998 38 H 8.083010 10.306151 5.830622 3.487294 9.118400 39 H 6.613835 8.678300 4.894425 3.488332 7.476699 40 H 5.131952 7.228436 2.532328 5.639995 6.226030 41 H 4.190993 4.563763 4.939642 10.716490 4.592853 42 H 7.111508 6.237772 8.277654 14.915634 7.120099 43 H 6.700891 6.082265 7.437735 14.683269 6.966969 44 H 3.266068 3.955195 4.073737 10.944526 4.121088 45 H 2.527306 4.182736 2.756268 9.189050 3.751299 46 H 5.641318 6.969599 3.005539 9.657314 6.671872 47 H 6.641892 7.926188 3.474338 10.554239 7.748351 48 H 6.090516 6.952432 4.187096 11.338880 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799092 2.544423 1.563222 0.000000 15 C 5.897827 3.918825 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506939 2.481672 17 C 7.239230 4.809196 4.825267 3.916772 4.665010 18 C 6.686485 4.391024 4.274989 3.672853 4.350973 19 C 10.358497 8.947687 8.922361 8.919754 9.277952 20 C 7.391767 5.362231 5.284862 4.937154 5.489378 21 C 8.368564 6.395462 6.521926 6.142967 6.775342 22 C 9.240987 7.469335 7.586048 7.340185 7.892906 23 C 9.242374 7.658011 7.620099 7.538596 7.942926 24 C 8.367759 6.821659 6.596152 6.599913 6.886191 25 C 7.400076 5.630708 5.345058 5.240329 5.575327 26 C 3.313177 2.515603 1.525463 2.537329 2.997996 27 C 3.738926 3.583959 2.536365 3.621036 3.662656 28 C 4.396495 4.719065 3.806066 4.763654 4.651902 29 C 4.696331 5.076560 4.348409 5.118542 5.091853 30 C 4.359019 4.386288 3.844260 4.417085 4.634197 31 C 3.668922 3.103773 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221941 6.637958 7.639066 33 H 1.080374 2.860612 3.598097 4.874940 5.922512 34 H 4.402012 2.664050 1.930562 2.481866 3.077050 35 H 4.909900 2.738125 2.163832 1.091723 2.153310 36 H 8.162128 5.770339 5.884802 4.952558 5.661526 37 H 8.609074 6.547693 6.810603 6.305280 7.047594 38 H 10.072818 8.327292 8.545060 8.269007 8.869983 39 H 8.617767 7.278185 6.938101 7.076294 7.229286 40 H 6.859929 5.149675 4.633919 4.619292 4.804878 41 H 4.034857 3.830484 2.733434 3.865116 3.816600 42 H 5.526363 6.123513 5.431217 6.168415 6.054660 43 H 4.999482 5.062629 4.689744 5.088638 5.344959 44 H 2.720243 1.089659 2.184907 2.813066 4.225124 45 H 3.297625 1.089279 2.176736 2.737723 4.183441 46 H 6.079809 4.222638 2.784073 2.169349 1.091280 47 H 6.848232 4.710743 3.511995 2.171219 1.091845 48 H 5.884025 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771728 2.451988 2.418993 23 C 6.320148 5.196334 4.265705 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487159 3.717370 1.398334 26 C 3.869693 6.254451 5.761905 10.288421 6.767349 27 C 4.877298 7.243262 6.561713 10.530334 7.377813 28 C 6.126836 8.530624 7.910377 11.865963 8.755132 29 C 6.576017 8.989338 8.553934 12.910054 9.549225 30 C 5.870153 8.219096 7.962904 12.722841 9.093087 31 C 4.531461 6.861654 6.611900 11.479223 7.764551 32 H 6.785726 7.984652 7.082791 8.880398 7.163834 33 H 5.739850 7.647301 7.230531 11.274132 8.085512 34 H 2.440577 4.189893 3.175290 7.094584 3.780698 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742030 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644136 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686853 4.590147 2.148079 41 H 4.899745 7.145540 6.290544 9.775032 6.920304 42 H 7.639173 10.054607 9.629460 13.928014 10.619023 43 H 6.510931 8.775453 8.659524 13.611422 9.864671 44 H 3.387554 5.160655 5.010416 9.858801 6.122900 45 H 2.569594 3.956149 3.547217 8.105835 4.479174 46 H 2.769332 4.791459 4.198199 8.597409 5.102195 47 H 2.685129 4.464738 4.392200 9.447999 5.588157 48 H 3.436934 5.698749 5.407210 10.257789 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070834 9.025835 7.925219 6.718575 27 C 8.702364 9.609280 9.365984 8.151926 7.069586 28 C 10.082467 10.990694 10.724894 9.489884 8.430601 29 C 10.839072 11.846252 11.706689 10.527059 9.387248 30 C 10.316610 11.422696 11.445183 10.360495 9.133001 31 C 8.963093 10.091954 10.173920 9.140490 7.882352 32 H 7.932060 8.370583 8.093647 7.335629 6.839889 33 H 9.088253 10.046397 10.106994 9.216736 8.168239 34 H 5.105106 5.995800 5.839288 4.726781 3.539092 35 H 6.797045 8.065451 8.393844 7.543032 6.170828 36 H 2.929235 4.246297 5.260326 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263768 9.056439 8.681533 7.414565 6.433123 42 H 11.915785 12.912227 12.744280 11.544222 10.425863 43 H 11.040893 12.199061 12.305120 11.267107 10.007124 44 H 7.076808 8.229013 8.539948 7.771939 6.543449 45 H 5.409926 6.503095 6.797947 6.086224 4.904904 46 H 6.455307 7.445017 7.325354 6.172328 4.940664 47 H 6.782595 7.941486 8.097289 7.135727 5.821671 48 H 7.837349 8.942433 8.944966 7.838043 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626302 5.613457 6.430371 7.190230 7.201212 33 H 3.165554 3.688753 4.093411 4.082932 3.606016 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037394 4.989144 5.046244 4.094210 36 H 7.308997 8.318917 9.601053 10.029755 9.215693 37 H 8.331549 9.142557 10.508425 11.151114 10.504495 38 H 10.046129 10.630326 12.013489 12.839016 12.368975 39 H 8.149177 8.191929 9.477354 10.607101 10.581917 40 H 5.904975 6.139343 7.478302 8.484639 8.322833 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987985 4.920360 4.975480 4.040179 45 H 3.461002 4.488554 5.708033 6.129184 5.423437 46 H 3.319639 3.649065 4.727845 5.433578 5.217387 47 H 4.007878 4.724287 5.633891 5.957081 5.405072 48 H 2.671972 3.194767 3.927386 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466817 0.000000 33 H 3.108923 4.161388 0.000000 34 H 4.434595 5.023624 4.981184 0.000000 35 H 2.827909 7.126648 4.780186 3.483850 0.000000 36 H 7.860920 8.795568 8.574463 5.230541 5.211480 37 H 9.129070 8.393197 9.261700 5.632896 6.806448 38 H 11.022807 9.123290 10.880939 7.018008 8.931543 39 H 9.437719 7.382132 9.493398 5.012814 8.081812 40 H 7.130752 6.479285 7.590624 2.756788 5.632943 41 H 3.363415 5.279271 4.251935 3.182751 4.521280 42 H 3.383811 7.968592 4.847279 6.933355 6.052421 43 H 2.132497 7.986998 4.103282 6.554116 4.562710 44 H 2.800016 5.158784 2.677942 3.644741 2.561287 45 H 4.098949 4.602366 3.784037 2.559298 3.028773 46 H 4.242225 7.415055 6.259010 2.653800 3.060115 47 H 4.428846 8.596129 6.840320 3.881973 2.514164 48 H 3.069510 7.887975 5.750346 3.754790 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708592 2.455974 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470216 0.000000 41 H 8.221489 8.815233 10.099847 7.351939 5.456915 42 H 11.091023 12.233369 13.910179 11.583255 9.502997 43 H 9.723189 11.144964 13.113468 11.541361 9.239335 44 H 6.056316 7.087380 9.032858 8.286807 6.107773 45 H 4.864618 5.513163 7.318935 6.656085 4.598704 46 H 5.799012 6.885490 8.468986 6.399601 4.061909 47 H 5.351700 6.963004 8.869599 7.555425 5.164446 48 H 6.691909 8.110870 9.929654 8.105699 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513877 0.000000 45 H 4.571387 7.186944 6.069498 1.770132 0.000000 46 H 3.490849 6.387297 6.050750 4.763295 4.411552 47 H 4.893555 6.870193 5.983269 4.909129 4.829103 48 H 3.557955 5.131633 4.544970 4.417821 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514484951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000006 -0.000017 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1399 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2808 2689. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000179 0.000000719 0.000000196 2 9 0.000000306 0.000001094 0.000000665 3 9 -0.000000561 0.000000473 0.000000065 4 8 -0.000000308 0.000000178 -0.000000066 5 7 0.000000837 -0.000000304 0.000000226 6 7 0.000000531 -0.000000572 0.000000168 7 7 0.000001011 -0.000000791 0.000000138 8 7 0.000000054 -0.000000195 0.000000094 9 7 -0.000000462 -0.000002159 -0.000001082 10 6 0.000000880 -0.000000627 0.000000516 11 6 0.000001115 0.000000296 0.000000730 12 6 0.000000411 0.000000214 0.000000445 13 6 0.000000312 0.000000346 0.000000090 14 6 -0.000000322 0.000000408 0.000000140 15 6 -0.000000384 0.000000858 -0.000000064 16 6 -0.000000695 0.000000688 0.000000019 17 6 -0.000000132 0.000000235 0.000000145 18 6 -0.000000102 0.000000037 -0.000000458 19 6 -0.000000423 -0.000001678 -0.000001030 20 6 -0.000000204 -0.000000564 -0.000000191 21 6 -0.000000113 -0.000000644 -0.000000392 22 6 -0.000000048 -0.000001139 -0.000000529 23 6 -0.000000390 -0.000001356 -0.000000734 24 6 -0.000000448 -0.000001217 -0.000000679 25 6 -0.000000513 -0.000000752 -0.000000575 26 6 -0.000000016 0.000000491 0.000000287 27 6 -0.000000262 0.000000422 0.000000054 28 6 0.000000123 0.000000479 -0.000000101 29 6 -0.000000126 0.000000956 0.000000484 30 6 0.000000127 0.000001142 0.000000494 31 6 0.000000177 0.000000922 0.000000516 32 1 0.000000999 -0.000001144 0.000000170 33 1 0.000000904 0.000000128 0.000000678 34 1 -0.000000147 -0.000000163 -0.000000171 35 1 -0.000000038 0.000000881 0.000000316 36 1 -0.000000025 0.000000225 0.000000064 37 1 0.000000055 -0.000000469 -0.000000203 38 1 -0.000000034 -0.000001230 -0.000000535 39 1 -0.000000683 -0.000001353 -0.000000919 40 1 -0.000000592 -0.000000588 -0.000000611 41 1 -0.000000253 0.000000065 -0.000000125 42 1 -0.000000038 0.000001107 0.000000378 43 1 0.000000305 0.000001421 0.000000715 44 1 0.000000659 0.000000486 0.000000666 45 1 0.000000636 -0.000000003 0.000000335 46 1 -0.000000844 0.000000560 -0.000000297 47 1 -0.000000817 0.000001040 -0.000000057 48 1 -0.000000642 0.000001077 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002159 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000067 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= 7.28D-12 DEPred=-3.41D-11 R=-2.14D-01 Trust test=-2.14D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.81145593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818165D-03 Quartic linear search produced a step of -0.61148. Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 -0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 -0.00000 0.00000 2.61626 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 -0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11323 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 -0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A11 2.15216 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 -0.00000 0.00000 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 -0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 -0.00000 0.00000 2.14203 A41 2.15747 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 -0.00000 2.09441 A57 2.09320 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 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.104426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926432 6.673675 2 9 0 -1.989192 10.819254 2.821687 3 9 0 2.367812 9.375965 -0.054686 4 8 0 1.084457 8.418382 4.470082 5 7 0 1.125827 11.197554 5.089229 6 7 0 2.143342 10.918537 5.935436 7 7 0 2.702027 12.623201 4.566721 8 7 0 -0.492367 7.381517 6.489988 9 7 0 3.769350 4.254691 11.990049 10 6 0 3.060305 11.796705 5.583452 11 6 0 1.480107 12.213160 4.284125 12 6 0 -0.101818 10.427957 5.115949 13 6 0 -0.055077 9.191357 4.179758 14 6 0 -1.351210 8.339296 4.373914 15 6 0 -1.369014 7.117975 3.443995 16 6 0 -1.478380 7.879590 5.803376 17 6 0 -2.193864 7.228652 8.034175 18 6 0 -0.874551 7.012713 7.765494 19 6 0 2.985411 4.722484 11.278576 20 6 0 0.121006 6.429784 8.682257 21 6 0 -0.114473 6.371318 10.060174 22 6 0 0.818217 5.810007 10.914139 23 6 0 2.013892 5.301819 10.397220 24 6 0 2.264411 5.361839 9.023739 25 6 0 1.322467 5.922327 8.177958 26 6 0 0.069882 9.649344 2.730044 27 6 0 1.179052 9.294862 1.966309 28 6 0 1.283540 9.734264 0.658466 29 6 0 0.320777 10.524760 0.057935 30 6 0 -0.791024 10.885643 0.808392 31 6 0 -0.892837 10.445729 2.114718 32 1 0 4.018890 11.848098 6.080611 33 1 0 0.824978 12.618474 3.526672 34 1 0 0.912618 7.973323 5.323014 35 1 0 -2.207695 8.974835 4.140719 36 1 0 -2.744131 7.002855 8.934784 37 1 0 -1.027562 6.782082 10.475294 38 1 0 0.628879 5.770792 11.980388 39 1 0 3.191679 4.967646 8.624571 40 1 0 1.511223 5.963493 7.112508 41 1 0 1.954041 8.677395 2.399042 42 1 0 0.441160 10.847257 -0.969014 43 1 0 -1.579471 11.502611 0.394521 44 1 0 -0.929763 11.081041 4.841457 45 1 0 -0.239963 10.104694 6.146941 46 1 0 -0.486915 6.499188 3.616899 47 1 0 -2.260022 6.514177 3.627459 48 1 0 -1.377301 7.427933 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917737 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482041 3.871460 5.596478 2.847604 0.000000 6 N 5.977178 5.175242 6.189627 3.085332 1.352499 7 N 7.665672 5.320423 5.658060 4.506260 2.188582 8 N 2.551362 5.245470 7.415605 2.764323 4.375251 9 N 9.342020 12.661484 13.163107 9.005270 10.139669 10 C 7.254634 5.837823 6.174798 4.068985 2.084573 11 C 6.630342 4.014690 5.259561 3.819877 1.343563 12 C 4.117891 2.996486 5.825909 2.421319 1.449174 13 C 4.045196 2.869706 4.882109 1.407237 2.499299 14 C 2.847116 2.994432 5.875228 2.438847 3.849289 15 C 3.697774 3.804124 5.594922 2.960309 5.057073 16 C 1.734566 4.218178 7.165837 2.938725 4.277941 17 C 1.718386 6.332800 9.531501 4.986543 5.953591 18 C 2.540037 6.338250 8.789373 4.083302 5.355072 19 C 8.187407 11.551461 12.266993 7.976771 9.148366 20 C 3.984808 7.620149 9.490115 4.756593 6.054019 21 C 4.699681 8.700252 10.839742 6.072646 7.038550 22 C 6.072287 9.922797 11.637543 6.957038 7.940395 23 C 6.758193 10.190950 11.223468 6.760752 7.982676 24 C 6.291555 9.292038 9.926817 5.609861 7.129678 25 C 4.977350 7.977257 8.988703 4.476079 6.116121 26 C 5.273588 2.369995 3.620765 2.360585 3.012927 27 C 6.427570 3.618454 2.346091 2.654439 3.657280 28 C 7.590284 4.070319 1.346332 4.037275 4.668806 29 C 7.835930 3.614001 2.350057 4.948442 5.139521 30 C 6.923994 2.343793 3.605867 4.797164 4.700763 31 C 5.610632 1.356952 4.059869 3.683418 3.672596 32 H 8.042934 6.912030 6.817578 4.792457 3.126637 33 H 6.810444 3.413759 5.071521 4.312555 2.133332 34 H 4.118740 4.772470 5.744967 0.977292 3.239719 35 H 2.847545 2.278041 6.220739 3.355054 4.117344 36 H 2.453638 7.246019 10.610098 6.049411 6.881887 37 H 4.423388 8.706388 11.363857 6.572722 7.289936 38 H 6.768910 10.780681 12.683224 7.976339 8.785487 39 H 7.115219 9.734279 9.769417 5.797218 7.455074 40 H 4.919304 7.364949 7.984195 3.631945 5.624730 41 H 6.569799 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106864 43 H 7.360227 2.554600 4.506157 5.763608 5.426967 44 H 4.183801 2.295734 6.144387 3.359279 2.073744 45 H 3.538299 3.824620 6.766957 2.722057 2.044134 46 H 4.193664 4.642432 5.468624 2.623059 5.181056 47 H 3.433585 4.388201 6.569997 3.939739 5.961104 48 H 4.592881 3.472059 4.882123 3.366869 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445785 6.432602 0.000000 9 N 9.149267 11.237302 7.628234 0.000000 10 C 1.317533 1.358382 5.739092 9.921150 0.000000 11 C 2.200627 1.319500 5.665798 11.311902 2.087752 12 C 2.439871 3.603095 3.364716 10.017406 3.477219 13 C 3.301303 4.419153 2.967137 9.999878 4.296953 14 C 4.615488 5.900657 2.476433 10.045379 5.733945 15 C 5.743535 6.938401 3.180571 10.374788 6.788716 16 C 4.729641 6.442590 1.300667 8.885577 5.999318 17 C 6.068881 8.068095 2.302819 7.749407 7.381020 18 C 5.264243 7.382522 1.381664 6.857067 6.567418 19 C 8.224919 10.370662 6.488141 1.157405 9.082106 20 C 5.637710 7.871323 2.467401 5.383580 6.859003 21 C 6.541283 8.786167 3.729548 4.825828 7.717193 22 C 7.255379 9.500425 4.874463 3.505107 8.323685 23 C 7.174384 9.384609 5.086545 2.591374 8.151741 24 C 6.358393 8.531348 4.254271 3.505655 7.340063 25 C 5.537586 7.736015 2.876126 4.827037 6.652809 26 C 4.023012 4.375545 4.426775 11.337373 4.657867 27 C 4.395469 4.489926 5.188276 11.514702 4.783520 28 C 5.476146 5.062857 6.534211 12.830033 5.627259 29 C 6.166184 5.513888 7.205032 13.913367 6.297158 30 C 5.907467 5.417153 6.681963 13.776647 6.201933 31 C 4.903042 4.865876 5.356562 12.553371 5.429971 32 H 2.098294 2.150995 6.361554 9.625152 1.081061 33 H 3.229553 2.145934 6.159737 12.257689 3.146797 34 H 3.250235 5.039378 1.919907 8.150981 4.393022 35 H 5.092201 6.131673 3.316637 10.936947 6.147866 36 H 6.943777 8.962639 3.345273 7.701460 8.240382 37 H 6.911960 9.107125 4.065516 5.629614 8.110932 38 H 8.082965 10.306111 5.830620 3.487293 9.118347 39 H 6.613891 8.678331 4.894426 3.488332 7.476744 40 H 5.132011 7.228469 2.532330 5.639995 6.226077 41 H 4.191019 4.563738 4.939641 10.716486 4.592863 42 H 7.111536 6.237777 8.277653 14.915633 7.120126 43 H 6.700912 6.082285 7.437737 14.683273 6.966995 44 H 3.266063 3.955203 4.073751 10.944546 4.121089 45 H 2.527295 4.182736 2.756280 9.189072 3.751292 46 H 5.641322 6.969580 3.005524 9.657287 6.671866 47 H 6.641894 7.926179 3.474327 10.554218 7.748347 48 H 6.090524 6.952421 4.187086 11.338859 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391014 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897815 3.918826 2.562556 1.535152 0.000000 16 C 5.462655 2.976853 2.526392 1.506938 2.481673 17 C 7.239217 4.809185 4.825262 3.916772 4.665017 18 C 6.686479 4.391025 4.274988 3.672851 4.350968 19 C 10.358499 8.947703 8.922365 8.919751 9.277933 20 C 7.391763 5.362238 5.284864 4.937152 5.489367 21 C 8.368544 6.395455 6.521919 6.142963 6.775336 22 C 9.240972 7.469334 7.586044 7.340181 7.892897 23 C 9.242374 7.658025 7.620102 7.538593 7.942909 24 C 8.367776 6.821688 6.596164 6.599912 6.886169 25 C 7.400092 5.630737 5.345071 5.240328 5.575307 26 C 3.313164 2.515603 1.525463 2.537329 2.997995 27 C 3.738900 3.583959 2.536365 3.621036 3.662654 28 C 4.396472 4.719065 3.806066 4.763654 4.651901 29 C 4.696321 5.076560 4.348409 5.118542 5.091854 30 C 4.359021 4.386288 3.844260 4.417085 4.634199 31 C 3.668924 3.103774 2.557281 3.122681 3.614923 32 H 3.131461 4.464035 5.221946 6.637957 7.639065 33 H 1.080374 2.860615 3.598076 4.874934 5.922494 34 H 4.401995 2.664055 1.930563 2.481863 3.077040 35 H 4.909908 2.738129 2.163833 1.091722 2.153310 36 H 8.162113 5.770325 5.884796 4.952559 5.661534 37 H 8.609041 6.547670 6.810587 6.305275 7.047594 38 H 10.072793 8.327283 8.545050 8.269003 8.869977 39 H 8.617796 7.278224 6.938120 7.076294 7.229259 40 H 6.859961 5.149718 4.633942 4.619292 4.804850 41 H 4.034822 3.830484 2.733434 3.865115 3.816596 42 H 5.526353 6.123513 5.431217 6.168415 6.054661 43 H 4.999492 5.062629 4.689744 5.088638 5.344962 44 H 2.720254 1.089659 2.184909 2.813073 4.225131 45 H 3.297629 1.089279 2.176735 2.737722 4.183439 46 H 6.079790 4.222639 2.784074 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171219 1.091845 48 H 5.884012 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254446 5.761903 10.288423 6.767349 27 C 4.877297 7.243259 6.561710 10.530332 7.377812 28 C 6.126836 8.530622 7.910375 11.865961 8.755130 29 C 6.576016 8.989335 8.553932 12.910053 9.549224 30 C 5.870151 8.219092 7.962903 12.722843 9.093087 31 C 4.531460 6.861649 6.611899 11.479226 7.764552 32 H 6.785712 7.984610 7.082763 8.880387 7.163811 33 H 5.739849 7.647299 7.230530 11.274136 8.085513 34 H 2.440574 4.189888 3.175287 7.094585 3.780698 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858793 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673274 3.401500 40 H 3.784572 4.022160 2.686851 4.590147 2.148079 41 H 4.899744 7.145537 6.290541 9.775028 6.920301 42 H 7.639172 10.054605 9.629458 13.928012 10.619021 43 H 6.510930 8.775450 8.659523 13.611426 9.864673 44 H 3.387559 5.160650 5.010423 9.858820 6.122913 45 H 2.569591 3.956134 3.547219 8.105855 4.479184 46 H 2.769332 4.791463 4.198191 8.597384 5.102180 47 H 2.685132 4.464750 4.392197 9.447979 5.588148 48 H 3.436934 5.698754 5.407205 10.257769 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025836 7.925228 6.718585 27 C 8.702354 9.609271 9.365982 8.151932 7.069593 28 C 10.082457 10.990685 10.724891 9.489889 8.430607 29 C 10.839063 11.846245 11.706688 10.527065 9.387254 30 C 10.316603 11.422691 11.445185 10.360503 9.133009 31 C 8.963087 10.091950 10.173923 9.140499 7.882361 32 H 7.932006 8.370534 8.093632 7.335649 6.839906 33 H 9.088243 10.046390 10.106996 9.216749 8.168252 34 H 5.105097 5.995792 5.839289 4.726791 3.539105 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929238 4.246299 5.260325 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263757 9.056428 8.681529 7.414570 6.433129 42 H 11.915777 12.912219 12.744279 11.544227 10.425869 43 H 11.040888 12.199058 12.305123 11.267116 10.007133 44 H 7.076806 8.229016 8.539965 7.771969 6.543478 45 H 5.409919 6.503096 6.797965 6.086257 4.904937 46 H 6.455296 7.445002 7.325331 6.172299 4.940636 47 H 6.782595 7.941481 8.097271 7.135700 5.821645 48 H 7.837343 8.942422 8.944948 7.838021 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626320 5.613482 6.430403 7.190264 7.201242 33 H 3.165521 3.688699 4.093355 4.082891 3.605997 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308992 8.318913 9.601050 10.029752 9.215689 37 H 8.331534 9.142540 10.508410 11.151099 10.504482 38 H 10.046119 10.630313 12.013476 12.839004 12.368966 39 H 8.149193 8.191942 9.477365 10.607112 10.581930 40 H 5.904994 6.139359 7.478316 8.484652 8.322847 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739910 3.987983 4.920358 4.975478 4.040178 45 H 3.461002 4.488555 5.708033 6.129183 5.423436 46 H 3.319641 3.649067 4.727849 5.433583 5.217392 47 H 4.007877 4.724284 5.633889 5.957080 5.405072 48 H 2.671970 3.194762 3.927382 4.236570 3.850393 31 32 33 34 35 31 C 0.000000 32 H 6.466839 0.000000 33 H 3.108911 4.161388 0.000000 34 H 4.434594 5.023620 4.981160 0.000000 35 H 2.827907 7.126652 4.780195 3.483849 0.000000 36 H 7.860914 8.795517 8.574462 5.230535 5.211481 37 H 9.129057 8.393117 9.261680 5.632880 6.806447 38 H 11.022800 9.123222 10.880925 7.017997 8.931543 39 H 9.437735 7.382182 9.493419 5.012832 8.081815 40 H 7.130768 6.479334 7.590647 2.756816 5.632945 41 H 3.363415 5.279291 4.251875 3.182749 4.521278 42 H 3.383811 7.968629 4.847239 6.933354 6.052418 43 H 2.132497 7.987028 4.103279 6.554115 4.562709 44 H 2.800016 5.158783 2.677961 3.644747 2.561298 45 H 4.098948 4.602357 3.784046 2.559305 3.028775 46 H 4.242229 7.415052 6.258984 2.653789 3.060115 47 H 4.428846 8.596126 6.840309 3.881965 2.514162 48 H 3.069512 7.887979 5.750323 3.754779 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950952 2.470217 0.000000 41 H 8.221486 8.815215 10.099831 7.351951 5.456933 42 H 11.091020 12.233355 13.910168 11.583266 9.503010 43 H 9.723185 11.144953 13.113462 11.541375 9.239349 44 H 6.056308 7.087364 9.032854 8.286846 6.107813 45 H 4.864599 5.513138 7.318927 6.656130 4.598752 46 H 5.799018 6.885485 8.468973 6.399566 4.061872 47 H 5.351716 6.963014 8.869599 7.555390 5.164408 48 H 6.691918 8.110869 9.929646 8.105671 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974584 4.513876 0.000000 45 H 4.571388 7.186943 6.069497 1.770132 0.000000 46 H 3.490849 6.387302 6.050756 4.763301 4.411550 47 H 4.893551 6.870191 5.983269 4.909137 4.829103 48 H 3.557947 5.131633 4.544974 4.417827 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518881703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-4966.chk" B after Tr= -0.000013 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000008 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000004 0.000000654 0.000000228 2 9 0.000000366 0.000001092 0.000000657 3 9 -0.000000426 0.000000427 -0.000000026 4 8 -0.000000185 -0.000000007 -0.000000073 5 7 0.000000795 -0.000000100 0.000000284 6 7 0.000000707 -0.000000676 0.000000156 7 7 0.000000838 -0.000000500 0.000000423 8 7 -0.000000121 0.000000037 -0.000000078 9 7 -0.000000479 -0.000002107 -0.000001127 10 6 0.000000942 -0.000000795 0.000000338 11 6 0.000001039 -0.000000022 0.000000571 12 6 0.000000492 0.000000192 0.000000413 13 6 0.000000087 0.000000263 0.000000129 14 6 -0.000000215 0.000000631 0.000000131 15 6 -0.000000574 0.000000836 -0.000000055 16 6 -0.000000271 0.000000501 0.000000074 17 6 -0.000000123 0.000000282 0.000000090 18 6 -0.000000134 -0.000000067 -0.000000231 19 6 -0.000000426 -0.000001755 -0.000000962 20 6 -0.000000218 -0.000000522 -0.000000293 21 6 -0.000000128 -0.000000694 -0.000000342 22 6 -0.000000153 -0.000001091 -0.000000550 23 6 -0.000000300 -0.000001369 -0.000000770 24 6 -0.000000471 -0.000001187 -0.000000700 25 6 -0.000000462 -0.000000712 -0.000000579 26 6 0.000000015 0.000000557 0.000000262 27 6 -0.000000164 0.000000377 0.000000035 28 6 -0.000000088 0.000000545 0.000000046 29 6 -0.000000062 0.000000959 0.000000387 30 6 0.000000142 0.000001130 0.000000535 31 6 0.000000114 0.000000965 0.000000493 32 1 0.000001012 -0.000001141 0.000000188 33 1 0.000000929 0.000000179 0.000000710 34 1 -0.000000146 -0.000000132 -0.000000147 35 1 -0.000000009 0.000000944 0.000000352 36 1 -0.000000038 0.000000239 0.000000062 37 1 0.000000063 -0.000000519 -0.000000174 38 1 -0.000000058 -0.000001249 -0.000000510 39 1 -0.000000653 -0.000001331 -0.000000934 40 1 -0.000000547 -0.000000598 -0.000000595 41 1 -0.000000284 0.000000077 -0.000000144 42 1 -0.000000051 0.000001104 0.000000391 43 1 0.000000294 0.000001428 0.000000732 44 1 0.000000614 0.000000474 0.000000567 45 1 0.000000534 0.000000048 0.000000377 46 1 -0.000000781 0.000000552 -0.000000278 47 1 -0.000000778 0.000001043 -0.000000063 48 1 -0.000000643 0.000001038 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000618 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 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= -5.64D-11 DEPred=-2.10D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.74505150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 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 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.018426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978087 7.926415 6.673670 2 9 0 -1.989182 10.819263 2.821695 3 9 0 2.367808 9.375955 -0.054689 4 8 0 1.084456 8.418367 4.470077 5 7 0 1.125838 11.197549 5.089223 6 7 0 2.143371 10.918519 5.935403 7 7 0 2.702018 12.623217 4.566715 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769350 4.254706 11.990060 10 6 0 3.060322 11.796700 5.583420 11 6 0 1.480095 12.213176 4.284135 12 6 0 -0.101806 10.427950 5.115952 13 6 0 -0.055073 9.191351 4.179759 14 6 0 -1.351212 8.339298 4.373916 15 6 0 -1.369027 7.117980 3.443993 16 6 0 -1.478381 7.879588 5.803377 17 6 0 -2.193870 7.228636 8.034170 18 6 0 -0.874554 7.012708 7.765494 19 6 0 2.985410 4.722496 11.278585 20 6 0 0.121003 6.429783 8.682259 21 6 0 -0.114488 6.371298 10.060173 22 6 0 0.818204 5.809991 10.914141 23 6 0 2.013891 5.301827 10.397226 24 6 0 2.264421 5.361866 9.023749 25 6 0 1.322476 5.922350 8.177965 26 6 0 0.069886 9.649341 2.730046 27 6 0 1.179052 9.294855 1.966307 28 6 0 1.283540 9.734259 0.658466 29 6 0 0.320780 10.524760 0.057938 30 6 0 -0.791018 10.885648 0.808398 31 6 0 -0.892831 10.445733 2.114723 32 1 0 4.018917 11.848086 6.080561 33 1 0 0.824948 12.618503 3.526705 34 1 0 0.912619 7.973313 5.323013 35 1 0 -2.207693 8.974845 4.140726 36 1 0 -2.744139 7.002833 8.934777 37 1 0 -1.027586 6.782043 10.475290 38 1 0 0.628856 5.770760 11.980388 39 1 0 3.191698 4.967692 8.624584 40 1 0 1.511242 5.963530 7.112518 41 1 0 1.954038 8.677382 2.399038 42 1 0 0.441162 10.847259 -0.969011 43 1 0 -1.579462 11.502622 0.394530 44 1 0 -0.929752 11.081034 4.841467 45 1 0 -0.239944 10.104684 6.146945 46 1 0 -0.486932 6.499187 3.616891 47 1 0 -2.260039 6.514188 3.627459 48 1 0 -1.377317 7.427943 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917745 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647805 4.234231 4.799737 0.000000 5 N 5.482060 3.871450 5.596474 2.847614 0.000000 6 N 5.977211 5.175232 6.189594 3.085326 1.352499 7 N 7.665690 5.320404 5.658072 4.506285 2.188582 8 N 2.551362 5.245467 7.415606 2.764322 4.375251 9 N 9.342021 12.661477 13.163110 9.005269 10.139663 10 C 7.254663 5.837808 6.174776 4.068994 2.084573 11 C 6.630353 4.014674 5.259586 3.819905 1.343563 12 C 4.117906 2.996486 5.825909 2.421320 1.449174 13 C 4.045202 2.869706 4.882108 1.407237 2.499301 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697763 3.804121 5.594923 2.960310 5.057075 16 C 1.734566 4.218179 7.165837 2.938725 4.277947 17 C 1.718386 6.332803 9.531502 4.986546 5.953608 18 C 2.540037 6.338250 8.789375 4.083304 5.355081 19 C 8.187407 11.551455 12.266996 7.976770 9.148362 20 C 3.984808 7.620146 9.490117 4.756594 6.054023 21 C 4.699680 8.700255 10.839750 6.072654 7.038569 22 C 6.072287 9.922797 11.637551 6.957045 7.940409 23 C 6.758193 10.190945 11.223471 6.760752 7.982674 24 C 6.291556 9.292028 9.926813 5.609852 7.129661 25 C 4.977351 7.977247 8.988699 4.476069 6.116104 26 C 5.273593 2.369995 3.620765 2.360584 3.012922 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590286 4.070319 1.346332 4.037275 4.668800 29 C 7.835932 3.614001 2.350057 4.948441 5.139513 30 C 6.923998 2.343793 3.605867 4.797163 4.700753 31 C 5.610637 1.356952 4.059869 3.683418 3.672587 32 H 8.042968 6.912013 6.817542 4.792462 3.126637 33 H 6.810445 3.413742 5.071580 4.312591 2.133332 34 H 4.118745 4.772470 5.744968 0.977292 3.239724 35 H 2.847546 2.278041 6.220740 3.355054 4.117340 36 H 2.453638 7.246024 10.610099 6.049415 6.881907 37 H 4.423388 8.706396 11.363870 6.572736 7.289969 38 H 6.768910 10.780684 12.683235 7.976350 8.785510 39 H 7.115220 9.734265 9.769409 5.797202 7.455044 40 H 4.919306 7.364935 7.984185 3.631923 5.624697 41 H 6.569801 4.507247 2.584566 2.261076 3.778128 42 H 8.867534 4.502978 2.590885 5.991413 6.106855 43 H 7.360232 2.554600 4.506157 5.763608 5.426956 44 H 4.183809 2.295734 6.144391 3.359279 2.073743 45 H 3.538322 3.824624 6.766955 2.722056 2.044135 46 H 4.193653 4.642429 5.468623 2.623059 5.181061 47 H 3.433566 4.388199 6.569999 3.939740 5.961105 48 H 4.592871 3.472055 4.882126 3.366871 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432611 0.000000 9 N 9.149266 11.237314 7.628234 0.000000 10 C 1.317533 1.358382 5.739102 9.921160 0.000000 11 C 2.200627 1.319500 5.665802 11.311905 2.087752 12 C 2.439873 3.603094 3.364708 10.017392 3.477220 13 C 3.301296 4.419162 2.967134 9.999874 4.296952 14 C 4.615488 5.900661 2.476434 10.045381 5.733948 15 C 5.743532 6.938411 3.180580 10.374802 6.788719 16 C 4.729653 6.442599 1.300666 8.885578 5.999331 17 C 6.068914 8.068115 2.302819 7.749408 7.381052 18 C 5.264263 7.382538 1.381665 6.857068 6.567441 19 C 8.224920 10.370675 6.488141 1.157405 9.082118 20 C 5.637725 7.871339 2.467401 5.383580 6.859023 21 C 6.541320 8.786198 3.729550 4.825828 7.717235 22 C 7.255408 9.500454 4.874465 3.505107 8.323723 23 C 7.174389 9.384622 5.086545 2.591374 8.151756 24 C 6.358374 8.531346 4.254270 3.505655 7.340055 25 C 5.537568 7.736013 2.876125 4.827037 6.652801 26 C 4.022993 4.375547 4.426774 11.337371 4.657854 27 C 4.395443 4.489938 5.188276 11.514702 4.783504 28 C 5.476116 5.062862 6.534211 12.830034 5.627237 29 C 6.166157 5.513882 7.205032 13.913366 6.297133 30 C 5.907445 5.417139 6.681961 13.776644 6.201909 31 C 4.903024 4.865865 5.356561 12.553367 5.429953 32 H 2.098294 2.150995 6.361567 9.625169 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250232 5.039399 1.919907 8.150980 4.393032 35 H 5.092199 6.131668 3.316636 10.936946 6.147863 36 H 6.943817 8.962662 3.345274 7.701461 8.240420 37 H 6.912017 9.107169 4.065519 5.629614 8.110991 38 H 8.083007 10.306149 5.830621 3.487294 9.118397 39 H 6.613851 8.678315 4.894425 3.488332 7.476716 40 H 5.131968 7.228450 2.532328 5.639995 6.226047 41 H 4.190993 4.563761 4.939641 10.716488 4.592853 42 H 7.111507 6.237769 8.277653 14.915633 7.120098 43 H 6.700891 6.082264 7.437735 14.683269 6.966969 44 H 3.266067 3.955196 4.073738 10.944528 4.121088 45 H 2.527304 4.182735 2.756270 9.189052 3.751298 46 H 5.641319 6.969599 3.005535 9.657307 6.671873 47 H 6.641894 7.926187 3.474336 10.554235 7.748352 48 H 6.090515 6.952429 4.187094 11.338875 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391027 1.551714 0.000000 14 C 4.799092 2.544425 1.563223 0.000000 15 C 5.897826 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506939 2.481673 17 C 7.239228 4.809193 4.825266 3.916772 4.665012 18 C 6.686486 4.391024 4.274989 3.672852 4.350972 19 C 10.358503 8.947689 8.922361 8.919753 9.277947 20 C 7.391770 5.362232 5.284862 4.937154 5.489376 21 C 8.368563 6.395460 6.521924 6.142966 6.775341 22 C 9.240988 7.469334 7.586047 7.340184 7.892904 23 C 9.242379 7.658013 7.620099 7.538595 7.942922 24 C 8.367768 6.821665 6.596154 6.599912 6.886186 25 C 7.400084 5.630714 5.345060 5.240328 5.575323 26 C 3.313176 2.515603 1.525463 2.537329 2.997995 27 C 3.738923 3.583959 2.536365 3.621036 3.662656 28 C 4.396492 4.719065 3.806066 4.763654 4.651901 29 C 4.696329 5.076560 4.348409 5.118542 5.091853 30 C 4.359017 4.386288 3.844260 4.417085 4.634197 31 C 3.668921 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221943 6.637960 7.639066 33 H 1.080374 2.860613 3.598096 4.874940 5.922510 34 H 4.402014 2.664051 1.930563 2.481865 3.077047 35 H 4.909902 2.738127 2.163832 1.091723 2.153310 36 H 8.162126 5.770335 5.884801 4.952558 5.661528 37 H 8.609069 6.547687 6.810599 6.305279 7.047594 38 H 10.072816 8.327290 8.545057 8.269006 8.869982 39 H 8.617779 7.278192 6.938104 7.076294 7.229280 40 H 6.859941 5.149684 4.633923 4.619291 4.804871 41 H 4.034854 3.830483 2.733434 3.865116 3.816599 42 H 5.526360 6.123513 5.431217 6.168415 6.054660 43 H 4.999480 5.062629 4.689744 5.088638 5.344959 44 H 2.720244 1.089659 2.184908 2.813067 4.225126 45 H 3.297625 1.089279 2.176735 2.737725 4.183442 46 H 6.079809 4.222639 2.784074 2.169349 1.091280 47 H 6.848232 4.710744 3.511995 2.171219 1.091845 48 H 5.884022 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027136 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487158 3.717370 1.398334 26 C 3.869692 6.254449 5.761904 10.288421 6.767349 27 C 4.877298 7.243261 6.561712 10.530333 7.377813 28 C 6.126836 8.530624 7.910377 11.865962 8.755131 29 C 6.576016 8.989337 8.553932 12.910052 9.549224 30 C 5.870152 8.219095 7.962904 12.722841 9.093086 31 C 4.531461 6.861652 6.611899 11.479223 7.764551 32 H 6.785727 7.984650 7.082792 8.880407 7.163838 33 H 5.739850 7.647299 7.230531 11.274137 8.085514 34 H 2.440576 4.189892 3.175289 7.094583 3.780698 35 H 2.120352 4.267124 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820228 2.742031 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775030 6.920303 42 H 7.639173 10.054606 9.629459 13.928012 10.619022 43 H 6.510931 8.775452 8.659523 13.611422 9.864671 44 H 3.387553 5.160651 5.010415 9.858802 6.122900 45 H 2.569595 3.956147 3.547217 8.105837 4.479174 46 H 2.769332 4.791460 4.198197 8.597403 5.102191 47 H 2.685130 4.464742 4.392200 9.447996 5.588157 48 H 3.436934 5.698750 5.407208 10.257783 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031832 9.070832 9.025835 7.925221 6.718577 27 C 8.702361 9.609278 9.365982 8.151927 7.069587 28 C 10.082464 10.990691 10.724893 9.489884 8.430601 29 C 10.839069 11.846250 11.706688 10.527060 9.387248 30 C 10.316608 11.422694 11.445183 10.360496 9.133002 31 C 8.963092 10.091952 10.173920 9.140491 7.882353 32 H 7.932059 8.370583 8.093654 7.335643 6.839902 33 H 9.088252 10.046397 10.106997 9.216743 8.168245 34 H 5.105104 5.995798 5.839288 4.726782 3.539094 35 H 6.797045 8.065451 8.393845 7.543032 6.170829 36 H 2.929236 4.246298 5.260326 5.271278 4.275227 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263765 9.056436 8.681531 7.414565 6.433124 42 H 11.915783 12.912224 12.744279 11.544222 10.425863 43 H 11.040892 12.199060 12.305120 11.267109 10.007125 44 H 7.076804 8.229010 8.539949 7.771943 6.543453 45 H 5.409923 6.503094 6.797948 6.086228 4.904908 46 H 6.455304 7.445013 7.325348 6.172321 4.940658 47 H 6.782597 7.941487 8.097286 7.135722 5.821666 48 H 7.837348 8.942430 8.944962 7.838038 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626302 5.613457 6.430371 7.190229 7.201212 33 H 3.165551 3.688749 4.093406 4.082927 3.606013 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762667 4.037393 4.989143 5.046244 4.094209 36 H 7.308996 8.318916 9.601052 10.029754 9.215691 37 H 8.331546 9.142553 10.508421 11.151110 10.504492 38 H 10.046126 10.630323 12.013486 12.839013 12.368972 39 H 8.149180 8.191931 9.477355 10.607102 10.581919 40 H 5.904978 6.139345 7.478304 8.484641 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987986 4.920362 4.975482 4.040182 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649067 4.727847 5.433580 5.217389 47 H 4.007877 4.724286 5.633890 5.957079 5.405071 48 H 2.671971 3.194765 3.927384 4.236569 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466817 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023627 4.981184 0.000000 35 H 2.827908 7.126650 4.780187 3.483850 0.000000 36 H 7.860918 8.795564 8.574461 5.230540 5.211480 37 H 9.129067 8.393190 9.261695 5.632893 6.806448 38 H 11.022805 9.123287 10.880937 7.018005 8.931543 39 H 9.437722 7.382152 9.493408 5.012817 8.081812 40 H 7.130755 6.479303 7.590634 2.756793 5.632943 41 H 3.363415 5.279271 4.251931 3.182750 4.521279 42 H 3.383811 7.968591 4.847274 6.933354 6.052420 43 H 2.132497 7.986998 4.103280 6.554116 4.562710 44 H 2.800018 5.158784 2.677944 3.644742 2.561289 45 H 4.098950 4.602364 3.784037 2.559298 3.028777 46 H 4.242227 7.415057 6.259009 2.653798 3.060115 47 H 4.428845 8.596130 6.840319 3.881972 2.514162 48 H 3.069509 7.887973 5.750343 3.754786 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708593 2.455974 0.000000 39 H 6.282689 4.951701 4.298197 0.000000 40 H 4.744370 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815228 10.099843 7.351940 5.456918 42 H 11.091022 12.233366 13.910176 11.583256 9.502999 43 H 9.723188 11.144962 13.113467 11.541363 9.239337 44 H 6.056311 7.087373 9.032854 8.286813 6.107779 45 H 4.864615 5.513157 7.318932 6.656092 4.598711 46 H 5.799013 6.885488 8.468982 6.399592 4.061900 47 H 5.351705 6.963008 8.869601 7.555418 5.164438 48 H 6.691912 8.110870 9.929652 8.105692 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974589 4.513880 0.000000 45 H 4.571385 7.186944 6.069499 1.770132 0.000000 46 H 3.490850 6.387299 6.050752 4.763297 4.411552 47 H 4.893554 6.870191 5.983267 4.909130 4.829105 48 H 3.557952 5.131632 4.544970 4.417823 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514958174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000007 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000136 0.000000736 0.000000197 2 9 0.000000299 0.000001102 0.000000658 3 9 -0.000000449 0.000000443 -0.000000026 4 8 -0.000000260 0.000000046 -0.000000040 5 7 0.000000630 -0.000000425 0.000000469 6 7 0.000000540 -0.000000345 0.000000180 7 7 0.000001319 -0.000000613 0.000000342 8 7 -0.000000117 -0.000000146 -0.000000006 9 7 -0.000000579 -0.000002076 -0.000001209 10 6 0.000000869 -0.000000737 0.000000421 11 6 0.000000954 -0.000000053 0.000000560 12 6 0.000000470 0.000000190 0.000000440 13 6 0.000000219 0.000000463 0.000000108 14 6 -0.000000201 0.000000498 0.000000194 15 6 -0.000000517 0.000000846 -0.000000076 16 6 -0.000000508 0.000000638 0.000000005 17 6 -0.000000054 0.000000247 0.000000094 18 6 -0.000000138 -0.000000039 -0.000000216 19 6 -0.000000076 -0.000001922 -0.000000682 20 6 -0.000000212 -0.000000531 -0.000000278 21 6 -0.000000066 -0.000000641 -0.000000418 22 6 -0.000000241 -0.000001041 -0.000000479 23 6 -0.000000548 -0.000001257 -0.000000820 24 6 -0.000000495 -0.000001176 -0.000000953 25 6 -0.000000502 -0.000000776 -0.000000562 26 6 0.000000006 0.000000505 0.000000199 27 6 -0.000000289 0.000000429 0.000000100 28 6 -0.000000031 0.000000526 0.000000051 29 6 -0.000000074 0.000000969 0.000000377 30 6 0.000000113 0.000001140 0.000000533 31 6 0.000000291 0.000000852 0.000000531 32 1 0.000000962 -0.000001110 0.000000168 33 1 0.000000893 0.000000186 0.000000553 34 1 -0.000000154 -0.000000121 -0.000000192 35 1 -0.000000021 0.000000918 0.000000336 36 1 -0.000000024 0.000000243 0.000000073 37 1 0.000000072 -0.000000455 -0.000000166 38 1 -0.000000007 -0.000001212 -0.000000508 39 1 -0.000000637 -0.000001408 -0.000000920 40 1 -0.000000563 -0.000000636 -0.000000574 41 1 -0.000000281 0.000000100 -0.000000146 42 1 -0.000000049 0.000001106 0.000000382 43 1 0.000000270 0.000001423 0.000000711 44 1 0.000000681 0.000000457 0.000000637 45 1 0.000000586 0.000000030 0.000000288 46 1 -0.000000805 0.000000561 -0.000000285 47 1 -0.000000775 0.000001038 -0.000000069 48 1 -0.000000636 0.000001028 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000092 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= 3.87D-11 DEPred=-1.02D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.19539851D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23646 0.76354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93232 0.00000 -0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 -0.00000 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-0.00000 -0.00000 -0.00028 D98 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D100 0.00428 0.00000 -0.00000 0.00000 -0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D105 -0.01160 -0.00000 -0.00000 -0.00000 -0.00000 -0.01160 D106 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D107 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D108 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D111 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D112 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D113 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D115 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.725715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926428 6.673675 2 9 0 -1.989190 10.819254 2.821687 3 9 0 2.367814 9.375962 -0.054683 4 8 0 1.084456 8.418379 4.470083 5 7 0 1.125829 11.197554 5.089227 6 7 0 2.143347 10.918535 5.935429 7 7 0 2.702023 12.623207 4.566720 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769351 4.254691 11.990049 10 6 0 3.060307 11.796707 5.583446 11 6 0 1.480104 12.213165 4.284127 12 6 0 -0.101816 10.427957 5.115949 13 6 0 -0.055076 9.191356 4.179759 14 6 0 -1.351211 8.339297 4.373915 15 6 0 -1.369018 7.117977 3.443995 16 6 0 -1.478381 7.879590 5.803377 17 6 0 -2.193866 7.228649 8.034175 18 6 0 -0.874552 7.012712 7.765494 19 6 0 2.985412 4.722485 11.278576 20 6 0 0.121005 6.429784 8.682258 21 6 0 -0.114475 6.371315 10.060174 22 6 0 0.818216 5.810004 10.914139 23 6 0 2.013892 5.301820 10.397220 24 6 0 2.264412 5.361843 9.023739 25 6 0 1.322468 5.922331 8.177958 26 6 0 0.069883 9.649342 2.730045 27 6 0 1.179053 9.294860 1.966310 28 6 0 1.283542 9.734261 0.658468 29 6 0 0.320780 10.524758 0.057936 30 6 0 -0.791022 10.885642 0.808393 31 6 0 -0.892835 10.445728 2.114718 32 1 0 4.018894 11.848099 6.080602 33 1 0 0.824971 12.618482 3.526679 34 1 0 0.912617 7.973321 5.323016 35 1 0 -2.207695 8.974838 4.140721 36 1 0 -2.744133 7.002851 8.934784 37 1 0 -1.027565 6.782076 10.475294 38 1 0 0.628877 5.770786 11.980388 39 1 0 3.191681 4.967653 8.624571 40 1 0 1.511225 5.963499 7.112509 41 1 0 1.954041 8.677392 2.399044 42 1 0 0.441163 10.847254 -0.969013 43 1 0 -1.579467 11.502610 0.394521 44 1 0 -0.929761 11.081040 4.841458 45 1 0 -0.239960 10.104694 6.146942 46 1 0 -0.486920 6.499188 3.616897 47 1 0 -2.260027 6.514181 3.627460 48 1 0 -1.377305 7.427937 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917740 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482046 3.871458 5.596475 2.847606 0.000000 6 N 5.977186 5.175240 6.189617 3.085331 1.352499 7 N 7.665676 5.320420 5.658063 4.506267 2.188582 8 N 2.551362 5.245469 7.415604 2.764322 4.375252 9 N 9.342020 12.661483 13.163103 9.005268 10.139669 10 C 7.254641 5.837821 6.174792 4.068988 2.084573 11 C 6.630345 4.014688 5.259566 3.819884 1.343563 12 C 4.117896 2.996487 5.825908 2.421319 1.449174 13 C 4.045198 2.869706 4.882108 1.407237 2.499300 14 C 2.847116 2.994431 5.875228 2.438847 3.849290 15 C 3.697772 3.804121 5.594923 2.960310 5.057074 16 C 1.734566 4.218178 7.165837 2.938725 4.277944 17 C 1.718386 6.332801 9.531501 4.986542 5.953595 18 C 2.540037 6.338250 8.789372 4.083301 5.355075 19 C 8.187407 11.551460 12.266990 7.976769 9.148366 20 C 3.984808 7.620149 9.490113 4.756592 6.054021 21 C 4.699681 8.700254 10.839741 6.072645 7.038555 22 C 6.072287 9.922797 11.637542 6.957037 7.940399 23 C 6.758193 10.190949 11.223465 6.760750 7.982677 24 C 6.291555 9.292036 9.926812 5.609857 7.129677 25 C 4.977350 7.977254 8.988699 4.476075 6.116119 26 C 5.273590 2.369995 3.620765 2.360584 3.012925 27 C 6.427571 3.618454 2.346091 2.654439 3.657278 28 C 7.590285 4.070320 1.346332 4.037275 4.668803 29 C 7.835931 3.614001 2.350057 4.948441 5.139518 30 C 6.923996 2.343793 3.605867 4.797163 4.700760 31 C 5.610634 1.356952 4.059869 3.683418 3.672594 32 H 8.042942 6.912027 6.817569 4.792460 3.126637 33 H 6.810445 3.413757 5.071534 4.312563 2.133332 34 H 4.118741 4.772469 5.744967 0.977292 3.239721 35 H 2.847546 2.278040 6.220740 3.355054 4.117343 36 H 2.453638 7.246021 10.610098 6.049410 6.881892 37 H 4.423389 8.706390 11.363858 6.572723 7.289943 38 H 6.768911 10.780682 12.683223 7.976339 8.785492 39 H 7.115219 9.734276 9.769411 5.797213 7.455070 40 H 4.919304 7.364945 7.984190 3.631939 5.624725 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867534 4.502978 2.590885 5.991413 6.106861 43 H 7.360229 2.554600 4.506157 5.763608 5.426965 44 H 4.183804 2.295735 6.144387 3.359279 2.073744 45 H 3.538305 3.824621 6.766956 2.722056 2.044134 46 H 4.193662 4.642429 5.468623 2.623060 5.181057 47 H 3.433581 4.388198 6.569998 3.939740 5.961104 48 H 4.592879 3.472054 4.882125 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445787 6.432605 0.000000 9 N 9.149269 11.237307 7.628234 0.000000 10 C 1.317533 1.358382 5.739095 9.921154 0.000000 11 C 2.200627 1.319500 5.665800 11.311905 2.087752 12 C 2.439871 3.603095 3.364715 10.017404 3.477219 13 C 3.301301 4.419156 2.967136 9.999876 4.296953 14 C 4.615488 5.900659 2.476433 10.045379 5.733947 15 C 5.743535 6.938404 3.180573 10.374790 6.788718 16 C 4.729644 6.442593 1.300667 8.885578 5.999322 17 C 6.068889 8.068100 2.302819 7.749408 7.381027 18 C 5.264248 7.382527 1.381664 6.857067 6.567424 19 C 8.224921 10.370667 6.488141 1.157405 9.082110 20 C 5.637714 7.871328 2.467401 5.383580 6.859008 21 C 6.541291 8.786174 3.729549 4.825828 7.717202 22 C 7.255386 9.500432 4.874463 3.505107 8.323694 23 C 7.174387 9.384613 5.086545 2.591374 8.151746 24 C 6.358392 8.531350 4.254270 3.505655 7.340064 25 C 5.537584 7.736017 2.876126 4.827037 6.652810 26 C 4.023007 4.375547 4.426774 11.337371 4.657865 27 C 4.395462 4.489929 5.188275 11.514699 4.783516 28 C 5.476138 5.062858 6.534210 12.830030 5.627254 29 C 6.166177 5.513887 7.205031 13.913364 6.297153 30 C 5.907462 5.417151 6.681962 13.776645 6.201928 31 C 4.903038 4.865875 5.356561 12.553369 5.429968 32 H 2.098294 2.150995 6.361558 9.625158 1.081061 33 H 3.229553 2.145934 6.159738 12.257691 3.146797 34 H 3.250235 5.039385 1.919906 8.150979 4.393026 35 H 5.092200 6.131673 3.316636 10.936947 6.147865 36 H 6.943786 8.962645 3.345273 7.701460 8.240391 37 H 6.911972 9.107134 4.065516 5.629614 8.110943 38 H 8.082974 10.306119 5.830620 3.487293 9.118358 39 H 6.613886 8.678331 4.894426 3.488332 7.476742 40 H 5.132005 7.228468 2.532330 5.639996 6.226074 41 H 4.191011 4.563744 4.939640 10.716483 4.592861 42 H 7.111528 6.237775 8.277652 14.915630 7.120119 43 H 6.700907 6.082281 7.437736 14.683271 6.966989 44 H 3.266064 3.955201 4.073749 10.944544 4.121088 45 H 2.527296 4.182735 2.756280 9.189069 3.751293 46 H 5.641323 6.969587 3.005527 9.657291 6.671870 47 H 6.641894 7.926182 3.474329 10.554221 7.748350 48 H 6.090522 6.952424 4.187088 11.338862 6.994801 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391018 1.551714 0.000000 14 C 4.799090 2.544426 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976854 2.526393 1.506938 2.481673 17 C 7.239220 4.809187 4.825262 3.916772 4.665016 18 C 6.686481 4.391026 4.274988 3.672851 4.350969 19 C 10.358502 8.947701 8.922363 8.919751 9.277936 20 C 7.391766 5.362238 5.284863 4.937152 5.489369 21 C 8.368549 6.395456 6.521919 6.142964 6.775338 22 C 9.240976 7.469335 7.586043 7.340182 7.892898 23 C 9.242377 7.658023 7.620101 7.538593 7.942911 24 C 8.367777 6.821684 6.596161 6.599911 6.886172 25 C 7.400093 5.630733 5.345068 5.240327 5.575309 26 C 3.313168 2.515603 1.525463 2.537329 2.997995 27 C 3.738905 3.583959 2.536365 3.621036 3.662655 28 C 4.396476 4.719064 3.806066 4.763654 4.651901 29 C 4.696322 5.076559 4.348408 5.118542 5.091853 30 C 4.359020 4.386288 3.844260 4.417085 4.634197 31 C 3.668924 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464035 5.221946 6.637959 7.639067 33 H 1.080374 2.860614 3.598081 4.874936 5.922498 34 H 4.402000 2.664054 1.930563 2.481864 3.077043 35 H 4.909907 2.738129 2.163833 1.091722 2.153310 36 H 8.162117 5.770328 5.884797 4.952559 5.661533 37 H 8.609047 6.547674 6.810589 6.305276 7.047594 38 H 10.072799 8.327285 8.545051 8.269004 8.869978 39 H 8.617795 7.278219 6.938116 7.076293 7.229262 40 H 6.859959 5.149712 4.633938 4.619291 4.804853 41 H 4.034829 3.830483 2.733434 3.865116 3.816598 42 H 5.526354 6.123512 5.431217 6.168415 6.054660 43 H 4.999490 5.062629 4.689744 5.088638 5.344960 44 H 2.720252 1.089659 2.184909 2.813072 4.225130 45 H 3.297628 1.089279 2.176735 2.737724 4.183440 46 H 6.079796 4.222640 2.784074 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418947 25 C 4.161040 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288421 6.767348 27 C 4.877297 7.243259 6.561709 10.530329 7.377810 28 C 6.126836 8.530622 7.910374 11.865958 8.755128 29 C 6.576016 8.989336 8.553931 12.910050 9.549222 30 C 5.870151 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611898 11.479224 7.764551 32 H 6.785716 7.984619 7.082770 8.880394 7.163818 33 H 5.739850 7.647300 7.230531 11.274137 8.085514 34 H 2.440575 4.189887 3.175286 7.094583 3.780696 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673275 3.401501 40 H 3.784571 4.022160 2.686851 4.590148 2.148079 41 H 4.899744 7.145536 6.290540 9.775024 6.920299 42 H 7.639172 10.054605 9.629457 13.928009 10.619020 43 H 6.510931 8.775451 8.659523 13.611424 9.864672 44 H 3.387559 5.160651 5.010422 9.858818 6.122911 45 H 2.569593 3.956138 3.547220 8.105853 4.479183 46 H 2.769332 4.791463 4.198193 8.597388 5.102182 47 H 2.685131 4.464749 4.392198 9.447983 5.588150 48 H 3.436934 5.698754 5.407206 10.257771 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025834 7.925225 6.718582 27 C 8.702354 9.609270 9.365979 8.151928 7.069590 28 C 10.082457 10.990683 10.724889 9.489885 8.430603 29 C 10.839063 11.846244 11.706686 10.527062 9.387251 30 C 10.316604 11.422691 11.445183 10.360500 9.133006 31 C 8.963088 10.091949 10.173922 9.140496 7.882358 32 H 7.932017 8.370544 8.093639 7.335651 6.839908 33 H 9.088245 10.046392 10.106998 9.216750 8.168252 34 H 5.105096 5.995791 5.839287 4.726788 3.539101 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929238 4.246300 5.260326 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263756 9.056427 8.681526 7.414566 6.433126 42 H 11.915777 12.912218 12.744276 11.544223 10.425865 43 H 11.040889 12.199058 12.305122 11.267113 10.007130 44 H 7.076807 8.229016 8.539963 7.771965 6.543474 45 H 5.409921 6.503097 6.797963 6.086253 4.904933 46 H 6.455298 7.445004 7.325334 6.172303 4.940640 47 H 6.782596 7.941483 8.097275 7.135704 5.821649 48 H 7.837344 8.942424 8.944951 7.838024 6.554881 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626317 5.613476 6.430396 7.190256 7.201236 33 H 3.165529 3.688710 4.093366 4.082899 3.606001 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762667 4.037393 4.989143 5.046243 4.094209 36 H 7.308993 8.318913 9.601051 10.029753 9.215690 37 H 8.331536 9.142541 10.508410 11.151101 10.504484 38 H 10.046119 10.630313 12.013476 12.839004 12.368967 39 H 8.149188 8.191937 9.477360 10.607107 10.581926 40 H 5.904989 6.139354 7.478311 8.484647 8.322843 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987983 4.920359 4.975478 4.040179 45 H 3.461001 4.488553 5.708032 6.129183 5.423436 46 H 3.319640 3.649067 4.727848 5.433581 5.217390 47 H 4.007876 4.724285 5.633890 5.957079 5.405070 48 H 2.671969 3.194763 3.927383 4.236569 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466835 0.000000 33 H 3.108914 4.161388 0.000000 34 H 4.434594 5.023623 4.981167 0.000000 35 H 2.827908 7.126652 4.780194 3.483849 0.000000 36 H 7.860916 8.795528 8.574463 5.230535 5.211481 37 H 9.129059 8.393131 9.261683 5.632880 6.806447 38 H 11.022800 9.123235 10.880928 7.017996 8.931543 39 H 9.437731 7.382181 9.493419 5.012828 8.081813 40 H 7.130764 6.479332 7.590647 2.756810 5.632944 41 H 3.363415 5.279286 4.251888 3.182749 4.521279 42 H 3.383811 7.968621 4.847247 6.933354 6.052419 43 H 2.132497 7.987022 4.103280 6.554115 4.562709 44 H 2.800017 5.158783 2.677957 3.644746 2.561296 45 H 4.098948 4.602357 3.784044 2.559304 3.028775 46 H 4.242227 7.415055 6.258990 2.653793 3.060115 47 H 4.428845 8.596129 6.840311 3.881968 2.514162 48 H 3.069509 7.887979 5.750327 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292300 4.950952 2.470217 0.000000 41 H 8.221485 8.815215 10.099830 7.351946 5.456927 42 H 11.091021 12.233356 13.910168 11.583260 9.503005 43 H 9.723187 11.144955 13.113463 11.541371 9.239345 44 H 6.056310 7.087367 9.032855 8.286841 6.107807 45 H 4.864604 5.513143 7.318929 6.656124 4.598745 46 H 5.799017 6.885486 8.468975 6.399570 4.061877 47 H 5.351714 6.963014 8.869600 7.555395 5.164413 48 H 6.691917 8.110869 9.929648 8.105674 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974585 4.513877 0.000000 45 H 4.571386 7.186943 6.069497 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763300 4.411552 47 H 4.893553 6.870191 5.983267 4.909135 4.829104 48 H 3.557950 5.131632 4.544970 4.417825 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518045045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3107 1486. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000698 0.000000262 2 9 0.000000373 0.000001102 0.000000650 3 9 -0.000000400 0.000000410 -0.000000054 4 8 -0.000000134 -0.000000034 -0.000000107 5 7 0.000000704 -0.000000047 0.000000255 6 7 0.000000784 -0.000000687 0.000000288 7 7 0.000000870 -0.000000503 0.000000425 8 7 -0.000000193 0.000000018 -0.000000043 9 7 -0.000000494 -0.000002093 -0.000001145 10 6 0.000000948 -0.000000802 0.000000279 11 6 0.000000993 -0.000000033 0.000000560 12 6 0.000000445 0.000000143 0.000000412 13 6 0.000000072 0.000000300 0.000000198 14 6 -0.000000164 0.000000649 0.000000150 15 6 -0.000000603 0.000000845 -0.000000053 16 6 -0.000000148 0.000000466 0.000000117 17 6 -0.000000098 0.000000248 0.000000048 18 6 -0.000000135 -0.000000045 -0.000000242 19 6 -0.000000387 -0.000001788 -0.000000924 20 6 -0.000000236 -0.000000513 -0.000000298 21 6 -0.000000104 -0.000000692 -0.000000353 22 6 -0.000000179 -0.000001103 -0.000000539 23 6 -0.000000362 -0.000001332 -0.000000768 24 6 -0.000000490 -0.000001147 -0.000000774 25 6 -0.000000415 -0.000000751 -0.000000573 26 6 0.000000004 0.000000554 0.000000233 27 6 -0.000000112 0.000000360 -0.000000007 28 6 -0.000000173 0.000000590 0.000000081 29 6 -0.000000041 0.000000951 0.000000376 30 6 0.000000189 0.000001126 0.000000519 31 6 0.000000084 0.000000991 0.000000467 32 1 0.000001002 -0.000001145 0.000000176 33 1 0.000000947 0.000000187 0.000000707 34 1 -0.000000190 -0.000000131 -0.000000158 35 1 -0.000000022 0.000000958 0.000000346 36 1 -0.000000040 0.000000244 0.000000067 37 1 0.000000062 -0.000000517 -0.000000159 38 1 -0.000000054 -0.000001243 -0.000000509 39 1 -0.000000636 -0.000001345 -0.000000935 40 1 -0.000000531 -0.000000608 -0.000000571 41 1 -0.000000297 0.000000084 -0.000000141 42 1 -0.000000056 0.000001101 0.000000407 43 1 0.000000280 0.000001425 0.000000739 44 1 0.000000641 0.000000465 0.000000582 45 1 0.000000520 0.000000029 0.000000363 46 1 -0.000000762 0.000000550 -0.000000267 47 1 -0.000000764 0.000001043 -0.000000069 48 1 -0.000000640 0.000001020 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -3.68D-11 DEPred=-4.73D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.87290096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78624 0.21376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 -0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11323 -0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 -0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A18 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 0.00000 0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89593 -0.00000 0.00000 -0.00000 0.00000 1.89593 A37 1.89559 -0.00000 -0.00000 -0.00000 -0.00000 1.89559 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10939 -0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 -0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -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 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.002018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926427 6.673674 2 9 0 -1.989188 10.819256 2.821689 3 9 0 2.367813 9.375961 -0.054685 4 8 0 1.084457 8.418377 4.470082 5 7 0 1.125830 11.197554 5.089225 6 7 0 2.143353 10.918533 5.935421 7 7 0 2.702020 12.623211 4.566716 8 7 0 -0.492368 7.381518 6.489989 9 7 0 3.769349 4.254692 11.990052 10 6 0 3.060310 11.796708 5.583437 11 6 0 1.480100 12.213169 4.284127 12 6 0 -0.101813 10.427955 5.115950 13 6 0 -0.055075 9.191355 4.179759 14 6 0 -1.351210 8.339297 4.373916 15 6 0 -1.369018 7.117977 3.443995 16 6 0 -1.478380 7.879590 5.803377 17 6 0 -2.193866 7.228647 8.034174 18 6 0 -0.874552 7.012711 7.765494 19 6 0 2.985410 4.722485 11.278579 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114478 6.371311 10.060174 22 6 0 0.818213 5.810000 10.914140 23 6 0 2.013891 5.301820 10.397222 24 6 0 2.264414 5.361846 9.023742 25 6 0 1.322469 5.922333 8.177960 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179053 9.294860 1.966309 28 6 0 1.283542 9.734261 0.658467 29 6 0 0.320779 10.524759 0.057936 30 6 0 -0.791021 10.885643 0.808394 31 6 0 -0.892834 10.445729 2.114720 32 1 0 4.018899 11.848099 6.080588 33 1 0 0.824963 12.618487 3.526684 34 1 0 0.912618 7.973320 5.323015 35 1 0 -2.207694 8.974839 4.140722 36 1 0 -2.744134 7.002848 8.934783 37 1 0 -1.027570 6.782069 10.475293 38 1 0 0.628871 5.770779 11.980388 39 1 0 3.191684 4.967659 8.624574 40 1 0 1.511228 5.963505 7.112512 41 1 0 1.954041 8.677390 2.399042 42 1 0 0.441163 10.847256 -0.969013 43 1 0 -1.579466 11.502613 0.394523 44 1 0 -0.929760 11.081038 4.841461 45 1 0 -0.239954 10.104691 6.146943 46 1 0 -0.486921 6.499187 3.616897 47 1 0 -2.260028 6.514182 3.627460 48 1 0 -1.377306 7.427937 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917740 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647802 4.234231 4.799738 0.000000 5 N 5.482049 3.871456 5.596474 2.847608 0.000000 6 N 5.977192 5.175237 6.189611 3.085330 1.352499 7 N 7.665679 5.320414 5.658063 4.506271 2.188582 8 N 2.551362 5.245469 7.415605 2.764322 4.375253 9 N 9.342020 12.661482 13.163107 9.005269 10.139671 10 C 7.254646 5.837816 6.174786 4.068990 2.084573 11 C 6.630346 4.014683 5.259570 3.819890 1.343563 12 C 4.117897 2.996487 5.825908 2.421319 1.449174 13 C 4.045198 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697771 3.804122 5.594923 2.960310 5.057074 16 C 1.734566 4.218178 7.165837 2.938725 4.277945 17 C 1.718386 6.332801 9.531501 4.986543 5.953599 18 C 2.540037 6.338250 8.789373 4.083302 5.355078 19 C 8.187407 11.551460 12.266993 7.976770 9.148369 20 C 3.984808 7.620148 9.490115 4.756593 6.054024 21 C 4.699680 8.700254 10.839744 6.072648 7.038560 22 C 6.072287 9.922797 11.637545 6.957040 7.940403 23 C 6.758193 10.190949 11.223468 6.760752 7.982679 24 C 6.291555 9.292035 9.926814 5.609857 7.129676 25 C 4.977350 7.977253 8.988700 4.476075 6.116118 26 C 5.273590 2.369995 3.620765 2.360584 3.012924 27 C 6.427571 3.618454 2.346091 2.654439 3.657277 28 C 7.590285 4.070320 1.346332 4.037275 4.668802 29 C 7.835931 3.614001 2.350057 4.948442 5.139516 30 C 6.923996 2.343793 3.605867 4.797163 4.700757 31 C 5.610634 1.356952 4.059869 3.683418 3.672591 32 H 8.042949 6.912022 6.817560 4.792460 3.126637 33 H 6.810443 3.413751 5.071545 4.312570 2.133332 34 H 4.118741 4.772469 5.744968 0.977292 3.239723 35 H 2.847545 2.278040 6.220739 3.355054 4.117342 36 H 2.453638 7.246021 10.610098 6.049411 6.881896 37 H 4.423388 8.706391 11.363861 6.572726 7.289950 38 H 6.768910 10.780683 12.683226 7.976342 8.785498 39 H 7.115219 9.734274 9.769413 5.797212 7.455068 40 H 4.919305 7.364944 7.984190 3.631937 5.624721 41 H 6.569800 4.507247 2.584567 2.261077 3.778126 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360229 2.554600 4.506157 5.763608 5.426962 44 H 4.183803 2.295735 6.144389 3.359279 2.073744 45 H 3.538309 3.824623 6.766956 2.722055 2.044134 46 H 4.193661 4.642430 5.468623 2.623060 5.181058 47 H 3.433579 4.388198 6.569998 3.939740 5.961105 48 H 4.592878 3.472055 4.882124 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445790 6.432608 0.000000 9 N 9.149273 11.237314 7.628234 0.000000 10 C 1.317533 1.358382 5.739099 9.921162 0.000000 11 C 2.200627 1.319500 5.665802 11.311909 2.087752 12 C 2.439872 3.603095 3.364714 10.017403 3.477220 13 C 3.301300 4.419157 2.967136 9.999876 4.296953 14 C 4.615489 5.900659 2.476433 10.045380 5.733947 15 C 5.743534 6.938405 3.180574 10.374792 6.788718 16 C 4.729648 6.442595 1.300667 8.885578 5.999325 17 C 6.068896 8.068104 2.302819 7.749407 7.381034 18 C 5.264254 7.382531 1.381664 6.857068 6.567430 19 C 8.224925 10.370674 6.488141 1.157405 9.082118 20 C 5.637720 7.871333 2.467401 5.383580 6.859016 21 C 6.541301 8.786183 3.729549 4.825828 7.717214 22 C 7.255394 9.500441 4.874464 3.505107 8.323705 23 C 7.174391 9.384620 5.086545 2.591374 8.151754 24 C 6.358392 8.531354 4.254270 3.505655 7.340068 25 C 5.537585 7.736020 2.876126 4.827037 6.652813 26 C 4.023003 4.375545 4.426775 11.337372 4.657861 27 C 4.395457 4.489930 5.188276 11.514701 4.783512 28 C 5.476131 5.062857 6.534210 12.830032 5.627248 29 C 6.166171 5.513883 7.205031 13.913366 6.297145 30 C 5.907456 5.417145 6.681962 13.776646 6.201921 31 C 4.903033 4.865870 5.356562 12.553369 5.429963 32 H 2.098294 2.150995 6.361563 9.625168 1.081061 33 H 3.229553 2.145934 6.159739 12.257695 3.146797 34 H 3.250236 5.039389 1.919907 8.150981 4.393029 35 H 5.092200 6.131671 3.316636 10.936947 6.147865 36 H 6.943795 8.962649 3.345273 7.701460 8.240399 37 H 6.911985 9.107144 4.065517 5.629614 8.110957 38 H 8.082985 10.306130 5.830620 3.487293 9.118371 39 H 6.613882 8.678333 4.894426 3.488332 7.476742 40 H 5.132001 7.228468 2.532329 5.639996 6.226073 41 H 4.191006 4.563747 4.939640 10.716486 4.592858 42 H 7.111522 6.237771 8.277653 14.915632 7.120112 43 H 6.700902 6.082274 7.437736 14.683272 6.966982 44 H 3.266065 3.955200 4.073746 10.944541 4.121088 45 H 2.527298 4.182735 2.756278 9.189065 3.751294 46 H 5.641322 6.969589 3.005528 9.657294 6.671870 47 H 6.641895 7.926182 3.474330 10.554224 7.748350 48 H 6.090520 6.952424 4.187089 11.338864 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391020 1.551714 0.000000 14 C 4.799090 2.544425 1.563223 0.000000 15 C 5.897820 3.918826 2.562556 1.535152 0.000000 16 C 5.462658 2.976854 2.526393 1.506938 2.481673 17 C 7.239222 4.809188 4.825263 3.916772 4.665015 18 C 6.686484 4.391025 4.274988 3.672852 4.350969 19 C 10.358506 8.947699 8.922364 8.919752 9.277938 20 C 7.391769 5.362237 5.284863 4.937153 5.489370 21 C 8.368554 6.395457 6.521921 6.142964 6.775338 22 C 9.240981 7.469335 7.586045 7.340182 7.892899 23 C 9.242381 7.658022 7.620101 7.538593 7.942913 24 C 8.367778 6.821681 6.596160 6.599912 6.886175 25 C 7.400094 5.630730 5.345067 5.240327 5.575312 26 C 3.313169 2.515603 1.525463 2.537329 2.997995 27 C 3.738909 3.583959 2.536365 3.621036 3.662655 28 C 4.396479 4.719065 3.806066 4.763654 4.651901 29 C 4.696322 5.076559 4.348409 5.118542 5.091853 30 C 4.359018 4.386288 3.844260 4.417085 4.634197 31 C 3.668922 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860614 3.598084 4.874936 5.922500 34 H 4.402005 2.664054 1.930563 2.481864 3.077043 35 H 4.909905 2.738129 2.163833 1.091722 2.153310 36 H 8.162119 5.770329 5.884797 4.952559 5.661532 37 H 8.609053 6.547677 6.810591 6.305276 7.047594 38 H 10.072805 8.327286 8.545053 8.269004 8.869978 39 H 8.617796 7.278214 6.938114 7.076293 7.229265 40 H 6.859958 5.149707 4.633935 4.619291 4.804856 41 H 4.034835 3.830483 2.733434 3.865115 3.816598 42 H 5.526354 6.123513 5.431217 6.168415 6.054660 43 H 4.999485 5.062629 4.689744 5.088638 5.344960 44 H 2.720251 1.089659 2.184909 2.813070 4.225129 45 H 3.297627 1.089279 2.176735 2.737725 4.183441 46 H 6.079799 4.222639 2.784074 2.169349 1.091280 47 H 6.848228 4.710745 3.511995 2.171219 1.091845 48 H 5.884015 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161040 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288422 6.767349 27 C 4.877298 7.243259 6.561710 10.530332 7.377811 28 C 6.126836 8.530622 7.910375 11.865960 8.755129 29 C 6.576016 8.989336 8.553931 12.910052 9.549223 30 C 5.870151 8.219093 7.962903 12.722842 9.093086 31 C 4.531460 6.861650 6.611898 11.479225 7.764551 32 H 6.785720 7.984628 7.082778 8.880404 7.163827 33 H 5.739849 7.647299 7.230532 11.274141 8.085516 34 H 2.440575 4.189888 3.175287 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742032 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184496 5.870672 4.631904 2.673275 3.401501 40 H 3.784571 4.022160 2.686851 4.590148 2.148079 41 H 4.899745 7.145537 6.290541 9.775027 6.920301 42 H 7.639172 10.054605 9.629458 13.928011 10.619021 43 H 6.510931 8.775451 8.659523 13.611425 9.864672 44 H 3.387556 5.160649 5.010419 9.858814 6.122908 45 H 2.569594 3.956140 3.547219 8.105849 4.479181 46 H 2.769332 4.791462 4.198193 8.597390 5.102184 47 H 2.685131 4.464748 4.392198 9.447985 5.588151 48 H 3.436934 5.698753 5.407206 10.257773 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031828 9.070829 9.025835 7.925225 6.718582 27 C 8.702356 9.609273 9.365981 8.151929 7.069590 28 C 10.082459 10.990686 10.724891 9.489886 8.430604 29 C 10.839065 11.846246 11.706688 10.527062 9.387251 30 C 10.316605 11.422692 11.445184 10.360500 9.133006 31 C 8.963089 10.091951 10.173922 9.140496 7.882358 32 H 7.932031 8.370559 8.093649 7.335656 6.839912 33 H 9.088248 10.046395 10.107001 9.216751 8.168253 34 H 5.105098 5.995793 5.839288 4.726788 3.539101 35 H 6.797045 8.065452 8.393845 7.543033 6.170830 36 H 2.929237 4.246299 5.260325 5.271276 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263759 9.056430 8.681528 7.414567 6.433126 42 H 11.915778 12.912220 12.744278 11.544224 10.425866 43 H 11.040890 12.199059 12.305122 11.267113 10.007130 44 H 7.076805 8.229014 8.539960 7.771960 6.543470 45 H 5.409921 6.503096 6.797960 6.086248 4.904928 46 H 6.455299 7.445006 7.325336 6.172306 4.940643 47 H 6.782596 7.941483 8.097276 7.135707 5.821652 48 H 7.837344 8.942425 8.944952 7.838026 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626312 5.613470 6.430387 7.190247 7.201228 33 H 3.165533 3.688719 4.093375 4.082905 3.606002 34 H 3.200429 3.617310 4.999651 5.880576 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.308994 8.318914 9.601051 10.029753 9.215690 37 H 8.331538 9.142544 10.508413 11.151103 10.504486 38 H 10.046121 10.630316 12.013479 12.839007 12.368968 39 H 8.149188 8.191937 9.477360 10.607108 10.581926 40 H 5.904988 6.139354 7.478311 8.484647 8.322842 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987985 4.920361 4.975480 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649067 4.727848 5.433581 5.217390 47 H 4.007876 4.724285 5.633890 5.957079 5.405071 48 H 2.671970 3.194763 3.927383 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466829 0.000000 33 H 3.108914 4.161388 0.000000 34 H 4.434594 5.023626 4.981172 0.000000 35 H 2.827907 7.126652 4.780191 3.483849 0.000000 36 H 7.860916 8.795538 8.574461 5.230536 5.211481 37 H 9.129061 8.393149 9.261686 5.632883 6.806448 38 H 11.022802 9.123253 10.880931 7.017999 8.931544 39 H 9.437730 7.382181 9.493420 5.012827 8.081813 40 H 7.130763 6.479331 7.590646 2.756808 5.632944 41 H 3.363415 5.279281 4.251898 3.182750 4.521279 42 H 3.383811 7.968611 4.847252 6.933354 6.052419 43 H 2.132497 7.987014 4.103277 6.554115 4.562709 44 H 2.800018 5.158783 2.677955 3.644744 2.561294 45 H 4.098949 4.602359 3.784042 2.559302 3.028777 46 H 4.242228 7.415055 6.258994 2.653793 3.060115 47 H 4.428845 8.596129 6.840312 3.881968 2.514162 48 H 3.069509 7.887976 5.750330 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708595 2.455975 0.000000 39 H 6.282687 4.951701 4.298197 0.000000 40 H 4.744366 4.292301 4.950952 2.470217 0.000000 41 H 8.221486 8.815218 10.099834 7.351946 5.456927 42 H 11.091021 12.233359 13.910170 11.583261 9.503005 43 H 9.723187 11.144956 13.113464 11.541371 9.239344 44 H 6.056308 7.087367 9.032854 8.286835 6.107802 45 H 4.864606 5.513146 7.318930 6.656117 4.598738 46 H 5.799016 6.885486 8.468976 6.399574 4.061881 47 H 5.351713 6.963012 8.869600 7.555399 5.164417 48 H 6.691916 8.110869 9.929648 8.105678 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513879 0.000000 45 H 4.571385 7.186943 6.069499 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763299 4.411551 47 H 4.893553 6.870191 5.983267 4.909133 4.829105 48 H 3.557950 5.131632 4.544971 4.417825 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516924291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2414 2236. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000715 0.000000273 2 9 0.000000374 0.000001088 0.000000654 3 9 -0.000000410 0.000000424 -0.000000028 4 8 -0.000000106 -0.000000007 -0.000000106 5 7 0.000000648 0.000000012 0.000000202 6 7 0.000000793 -0.000000618 0.000000447 7 7 0.000000802 -0.000000606 0.000000404 8 7 -0.000000195 -0.000000009 -0.000000011 9 7 -0.000000514 -0.000002088 -0.000001177 10 6 0.000000976 -0.000000746 0.000000300 11 6 0.000001113 -0.000000062 0.000000434 12 6 0.000000425 0.000000136 0.000000393 13 6 0.000000060 0.000000272 0.000000212 14 6 -0.000000187 0.000000649 0.000000113 15 6 -0.000000596 0.000000835 -0.000000055 16 6 -0.000000136 0.000000433 0.000000132 17 6 -0.000000084 0.000000261 0.000000077 18 6 -0.000000112 -0.000000022 -0.000000313 19 6 -0.000000308 -0.000001829 -0.000000840 20 6 -0.000000236 -0.000000526 -0.000000284 21 6 -0.000000101 -0.000000652 -0.000000383 22 6 -0.000000214 -0.000001048 -0.000000513 23 6 -0.000000378 -0.000001325 -0.000000797 24 6 -0.000000492 -0.000001182 -0.000000834 25 6 -0.000000467 -0.000000760 -0.000000567 26 6 -0.000000000 0.000000551 0.000000257 27 6 -0.000000072 0.000000358 -0.000000023 28 6 -0.000000169 0.000000593 0.000000044 29 6 -0.000000041 0.000000942 0.000000398 30 6 0.000000201 0.000001109 0.000000500 31 6 0.000000027 0.000001028 0.000000453 32 1 0.000000987 -0.000001131 0.000000206 33 1 0.000000970 0.000000146 0.000000703 34 1 -0.000000180 -0.000000154 -0.000000141 35 1 -0.000000037 0.000000958 0.000000345 36 1 -0.000000041 0.000000250 0.000000063 37 1 0.000000085 -0.000000494 -0.000000157 38 1 -0.000000036 -0.000001223 -0.000000494 39 1 -0.000000645 -0.000001375 -0.000000931 40 1 -0.000000542 -0.000000630 -0.000000575 41 1 -0.000000288 0.000000086 -0.000000128 42 1 -0.000000057 0.000001098 0.000000411 43 1 0.000000278 0.000001414 0.000000743 44 1 0.000000624 0.000000483 0.000000570 45 1 0.000000524 0.000000019 0.000000370 46 1 -0.000000764 0.000000554 -0.000000264 47 1 -0.000000766 0.000001045 -0.000000067 48 1 -0.000000640 0.000001026 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 RMS 0.000000618 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 0.000000055 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= 9.09D-13 DEPred=-3.00D-12 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.26927105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 0.00000 0.00000 0.00000 0.00000 1.84682 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 -0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -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 0.000178 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.874682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926452 6.673685 2 9 0 -1.989205 10.819238 2.821670 3 9 0 2.367825 9.375971 -0.054673 4 8 0 1.084456 8.418402 4.470094 5 7 0 1.125812 11.197565 5.089233 6 7 0 2.143301 10.918568 5.935479 7 7 0 2.702033 12.623189 4.566729 8 7 0 -0.492368 7.381516 6.489986 9 7 0 3.769354 4.254661 11.990026 10 6 0 3.060278 11.796723 5.583496 11 6 0 1.480121 12.213145 4.284109 12 6 0 -0.101836 10.427971 5.115943 13 6 0 -0.055082 9.191365 4.179760 14 6 0 -1.351211 8.339295 4.373915 15 6 0 -1.369002 7.117971 3.444000 16 6 0 -1.478381 7.879596 5.803378 17 6 0 -2.193857 7.228671 8.034183 18 6 0 -0.874547 7.012721 7.765495 19 6 0 2.985415 4.722462 11.278557 20 6 0 0.121010 6.429785 8.682254 21 6 0 -0.114452 6.371344 10.060174 22 6 0 0.818239 5.810025 10.914135 23 6 0 2.013896 5.301805 10.397206 24 6 0 2.264397 5.361800 9.023721 25 6 0 1.322453 5.922296 8.177945 26 6 0 0.069880 9.649345 2.730044 27 6 0 1.179056 9.294869 1.966316 28 6 0 1.283547 9.734265 0.658472 29 6 0 0.320781 10.524750 0.057932 30 6 0 -0.791027 10.885628 0.808382 31 6 0 -0.892843 10.445719 2.114709 32 1 0 4.018848 11.848126 6.080682 33 1 0 0.825016 12.618438 3.526624 34 1 0 0.912613 7.973337 5.323023 35 1 0 -2.207699 8.974828 4.140714 36 1 0 -2.744120 7.002881 8.934797 37 1 0 -1.027526 6.782134 10.475301 38 1 0 0.628915 5.770829 11.980387 39 1 0 3.191651 4.967582 8.624545 40 1 0 1.511195 5.963444 7.112492 41 1 0 1.954047 8.677409 2.399056 42 1 0 0.441167 10.847243 -0.969018 43 1 0 -1.579476 11.502588 0.394503 44 1 0 -0.929777 11.081054 4.841439 45 1 0 -0.239990 10.104713 6.146936 46 1 0 -0.486899 6.499191 3.616909 47 1 0 -2.260007 6.514169 3.627463 48 1 0 -1.377287 7.427927 2.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917733 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647795 4.234231 4.799738 0.000000 5 N 5.482022 3.871474 5.596478 2.847593 0.000000 6 N 5.977141 5.175256 6.189663 3.085342 1.352499 7 N 7.665654 5.320450 5.658045 4.506232 2.188581 8 N 2.551362 5.245473 7.415599 2.764321 4.375253 9 N 9.342020 12.661493 13.163087 9.005264 10.139682 10 C 7.254601 5.837846 6.174826 4.068979 2.084573 11 C 6.630334 4.014714 5.259525 3.819845 1.343563 12 C 4.117878 2.996488 5.825907 2.421317 1.449175 13 C 4.045190 2.869705 4.882108 1.407236 2.499298 14 C 2.847117 2.994431 5.875229 2.438848 3.849289 15 C 3.697787 3.804119 5.594922 2.960312 5.057072 16 C 1.734565 4.218178 7.165836 2.938723 4.277937 17 C 1.718387 6.332799 9.531497 4.986535 5.953575 18 C 2.540037 6.338252 8.789366 4.083295 5.355066 19 C 8.187407 11.551470 12.266974 7.976765 9.148377 20 C 3.984808 7.620154 9.490104 4.756587 6.054020 21 C 4.699682 8.700253 10.839724 6.072629 7.038531 22 C 6.072289 9.922799 11.637523 6.957023 7.940382 23 C 6.758192 10.190958 11.223451 6.760746 7.982684 24 C 6.291553 9.292050 9.926807 5.609866 7.129707 25 C 4.977348 7.977268 8.988697 4.476086 6.116148 26 C 5.273585 2.369995 3.620764 2.360585 3.012931 27 C 6.427569 3.618455 2.346091 2.654440 3.657281 28 C 7.590284 4.070320 1.346331 4.037276 4.668809 29 C 7.835930 3.614001 2.350056 4.948442 5.139528 30 C 6.923994 2.343794 3.605867 4.797164 4.700773 31 C 5.610630 1.356952 4.059870 3.683418 3.672606 32 H 8.042894 6.912053 6.817625 4.792458 3.126637 33 H 6.810451 3.413784 5.071443 4.312510 2.133332 34 H 4.118732 4.772470 5.744966 0.977292 3.239715 35 H 2.847546 2.278039 6.220740 3.355055 4.117347 36 H 2.453639 7.246019 10.610094 6.049402 6.881868 37 H 4.423391 8.706382 11.363835 6.572697 7.289898 38 H 6.768913 10.780681 12.683199 7.976319 8.785463 39 H 7.115216 9.734295 9.769412 5.797231 7.455119 40 H 4.919299 7.364963 7.984197 3.631968 5.624777 41 H 6.569797 4.507247 2.584567 2.261077 3.778122 42 H 8.867534 4.502978 2.590885 5.991413 6.106871 43 H 7.360228 2.554601 4.506157 5.763608 5.426980 44 H 4.183799 2.295735 6.144379 3.359278 2.073746 45 H 3.538277 3.824616 6.766958 2.722058 2.044132 46 H 4.193676 4.642428 5.468622 2.623062 5.181052 47 H 3.433605 4.388195 6.569997 3.939742 5.961103 48 H 4.592893 3.472052 4.882123 3.366872 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445781 6.432593 0.000000 9 N 9.149276 11.237294 7.628233 0.000000 10 C 1.317533 1.358382 5.739082 9.921144 0.000000 11 C 2.200627 1.319500 5.665795 11.311905 2.087753 12 C 2.439870 3.603096 3.364728 10.017429 3.477219 13 C 3.301313 4.419145 2.967139 9.999880 4.296956 14 C 4.615490 5.900653 2.476431 10.045375 5.733945 15 C 5.743542 6.938391 3.180562 10.374768 6.788717 16 C 4.729629 6.442581 1.300667 8.885577 5.999305 17 C 6.068842 8.068074 2.302819 7.749407 7.380983 18 C 5.264220 7.382506 1.381664 6.857067 6.567393 19 C 8.224924 10.370652 6.488140 1.157405 9.082097 20 C 5.637696 7.871308 2.467400 5.383580 6.858981 21 C 6.541239 8.786131 3.729546 4.825829 7.717142 22 C 7.255344 9.500392 4.874461 3.505107 8.323641 23 C 7.174384 9.384597 5.086543 2.591374 8.151728 24 C 6.358426 8.531358 4.254271 3.505655 7.340082 25 C 5.537615 7.736026 2.876127 4.827037 6.652826 26 C 4.023036 4.375545 4.426774 11.337371 4.657887 27 C 4.395501 4.489914 5.188272 11.514691 4.783542 28 C 5.476181 5.062851 6.534207 12.830020 5.627288 29 C 6.166217 5.513897 7.205029 13.913358 6.297192 30 C 5.907495 5.417173 6.681962 13.776645 6.201965 31 C 4.903065 4.865893 5.356563 12.553373 5.429997 32 H 2.098294 2.150995 6.361541 9.625139 1.081061 33 H 3.229553 2.145934 6.159737 12.257693 3.146797 34 H 3.250243 5.039358 1.919903 8.150978 4.393016 35 H 5.092201 6.131680 3.316638 10.936949 6.147870 36 H 6.943731 8.962615 3.345273 7.701460 8.240339 37 H 6.911890 9.107072 4.065512 5.629615 8.110857 38 H 8.082914 10.306065 5.830617 3.487293 9.118286 39 H 6.613951 8.678359 4.894427 3.488332 7.476791 40 H 5.132073 7.228500 2.532332 5.639996 6.226125 41 H 4.191049 4.563712 4.939635 10.716470 4.592877 42 H 7.111570 6.237788 8.277650 14.915622 7.120162 43 H 6.700937 6.082314 7.437738 14.683275 6.967029 44 H 3.266058 3.955211 4.073771 10.944577 4.121089 45 H 2.527281 4.182735 2.756298 9.189105 3.751284 46 H 5.641331 6.969563 3.005511 9.657261 6.671865 47 H 6.641897 7.926171 3.474317 10.554195 7.748347 48 H 6.090536 6.952414 4.187078 11.338838 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.391001 1.551714 0.000000 14 C 4.799085 2.544427 1.563223 0.000000 15 C 5.897803 3.918827 2.562555 1.535152 0.000000 16 C 5.462652 2.976855 2.526392 1.506938 2.481673 17 C 7.239209 4.809179 4.825257 3.916773 4.665022 18 C 6.686473 4.391030 4.274986 3.672850 4.350963 19 C 10.358501 8.947724 8.922367 8.919747 9.277914 20 C 7.391760 5.362251 5.284864 4.937150 5.489357 21 C 8.368526 6.395452 6.521910 6.142960 6.775331 22 C 9.240956 7.469337 7.586037 7.340177 7.892887 23 C 9.242374 7.658044 7.620104 7.538589 7.942892 24 C 8.367792 6.821721 6.596174 6.599909 6.886146 25 C 7.400108 5.630770 5.345082 5.240325 5.575285 26 C 3.313151 2.515603 1.525463 2.537329 2.997993 27 C 3.738869 3.583958 2.536365 3.621036 3.662653 28 C 4.396446 4.719063 3.806066 4.763654 4.651900 29 C 4.696309 5.076558 4.348408 5.118542 5.091852 30 C 4.359025 4.386287 3.844260 4.417085 4.634196 31 C 3.668930 3.103774 2.557281 3.122680 3.614920 32 H 3.131461 4.464034 5.221953 6.637958 7.639070 33 H 1.080374 2.860617 3.598053 4.874928 5.922472 34 H 4.401974 2.664060 1.930564 2.481860 3.077035 35 H 4.909916 2.738131 2.163833 1.091722 2.153310 36 H 8.162105 5.770317 5.884791 4.952560 5.661541 37 H 8.609008 6.547652 6.810571 6.305270 7.047594 38 H 10.072769 8.327279 8.545040 8.268999 8.869970 39 H 8.617825 7.278269 6.938136 7.076291 7.229231 40 H 6.859991 5.149765 4.633963 4.619290 4.804820 41 H 4.034781 3.830482 2.733433 3.865115 3.816596 42 H 5.526342 6.123511 5.431216 6.168415 6.054660 43 H 4.999506 5.062629 4.689744 5.088638 5.344959 44 H 2.720267 1.089659 2.184910 2.813081 4.225137 45 H 3.297634 1.089279 2.176735 2.737721 4.183439 46 H 6.079770 4.222640 2.784075 2.169349 1.091280 47 H 6.848217 4.710746 3.511995 2.171218 1.091845 48 H 5.883998 4.244479 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717567 3.027140 2.500932 3.716510 1.399114 22 C 5.973058 4.402204 3.771729 2.451989 2.418992 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452123 2.418946 25 C 4.161041 3.753894 2.487157 3.717370 1.398334 26 C 3.869691 6.254443 5.761900 10.288420 6.767347 27 C 4.877296 7.243255 6.561705 10.530322 7.377804 28 C 6.126835 8.530619 7.910370 11.865948 8.755122 29 C 6.576015 8.989334 8.553928 12.910044 9.549219 30 C 5.870151 8.219092 7.962902 12.722842 9.093086 31 C 4.531460 6.861648 6.611898 11.479228 7.764552 32 H 6.785696 7.984563 7.082730 8.880370 7.163780 33 H 5.739850 7.647305 7.230533 11.274139 8.085516 34 H 2.440570 4.189878 3.175279 7.094581 3.780691 35 H 2.120353 4.267126 4.331997 9.797952 5.703133 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820223 2.742039 2.723898 4.581612 2.158310 38 H 6.858792 5.066150 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022154 2.686849 4.590148 2.148078 41 H 4.899743 7.145531 6.290532 9.775012 6.920290 42 H 7.639172 10.054603 9.629454 13.928002 10.619015 43 H 6.510931 8.775451 8.659524 13.611428 9.864674 44 H 3.387570 5.160656 5.010438 9.858849 6.122934 45 H 2.569590 3.956124 3.547226 8.105887 4.479203 46 H 2.769332 4.791467 4.198184 8.597359 5.102165 47 H 2.685133 4.464760 4.392193 9.447958 5.588137 48 H 3.436935 5.698759 5.407200 10.257749 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421972 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031816 9.070819 9.025833 7.925233 6.718590 27 C 8.702339 9.609256 9.365972 8.151930 7.069593 28 C 10.082442 10.990669 10.724880 9.489884 8.430605 29 C 10.839052 11.846233 11.706681 10.527063 9.387254 30 C 10.316597 11.422685 11.445183 10.360506 9.133013 31 C 8.963082 10.091945 10.173924 9.140506 7.882368 32 H 7.931940 8.370474 8.093610 7.335667 6.839921 33 H 9.088237 10.046385 10.106999 9.216761 8.168264 34 H 5.105080 5.995778 5.839284 4.726797 3.539113 35 H 6.797046 8.065452 8.393847 7.543035 6.170832 36 H 2.929244 4.246303 5.260324 5.271271 4.275220 37 H 1.083874 2.131765 3.383448 3.867970 3.396994 38 H 2.144862 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263737 9.056408 8.681514 7.414564 6.433126 42 H 11.915765 12.912206 12.744269 11.544223 10.425867 43 H 11.040885 12.199056 12.305124 11.267122 10.007138 44 H 7.076816 8.229031 8.539993 7.772007 6.543516 45 H 5.409920 6.503106 6.797994 6.086302 4.904981 46 H 6.455287 7.444988 7.325308 6.172269 4.940608 47 H 6.782594 7.941474 8.097252 7.135670 5.821617 48 H 7.837336 8.942412 8.944931 7.837998 6.554858 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823024 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374710 2.713572 2.389448 1.382164 32 H 5.626346 5.613516 6.430447 7.190309 7.201282 33 H 3.165484 3.688634 4.093288 4.082843 3.605977 34 H 3.200428 3.617309 4.999650 5.880574 5.636117 35 H 2.762667 4.037393 4.989144 5.046243 4.094209 36 H 7.308989 8.318909 9.601048 10.029751 9.215688 37 H 8.331518 9.142520 10.508390 11.151084 10.504471 38 H 10.046106 10.630294 12.013456 12.838989 12.368957 39 H 8.149202 8.191945 9.477365 10.607114 10.581937 40 H 5.905007 6.139368 7.478321 8.484657 8.322855 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739907 3.987978 4.920352 4.975470 4.040172 45 H 3.461001 4.488555 5.708033 6.129181 5.423433 46 H 3.319639 3.649066 4.727847 5.433580 5.217389 47 H 4.007875 4.724283 5.633888 5.957077 5.405069 48 H 2.671967 3.194761 3.927381 4.236567 3.850388 31 32 33 34 35 31 C 0.000000 32 H 6.466870 0.000000 33 H 3.108899 4.161389 0.000000 34 H 4.434594 5.023617 4.981132 0.000000 35 H 2.827907 7.126655 4.780205 3.483847 0.000000 36 H 7.860913 8.795460 8.574471 5.230525 5.211483 37 H 9.129046 8.393023 9.261666 5.632856 6.806446 38 H 11.022792 9.123141 10.880915 7.017979 8.931544 39 H 9.437746 7.382234 9.493437 5.012846 8.081816 40 H 7.130780 6.479386 7.590667 2.756840 5.632945 41 H 3.363415 5.279320 4.251803 3.182748 4.521279 42 H 3.383811 7.968679 4.847192 6.933353 6.052420 43 H 2.132497 7.987069 4.103278 6.554115 4.562710 44 H 2.800012 5.158781 2.677982 3.644753 2.561306 45 H 4.098946 4.602345 3.784056 2.559314 3.028770 46 H 4.242226 7.415056 6.258950 2.653784 3.060115 47 H 4.428843 8.596128 6.840295 3.881960 2.514162 48 H 3.069506 7.887992 5.750295 3.754774 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708603 2.455976 0.000000 39 H 6.282681 4.951702 4.298197 0.000000 40 H 4.744357 4.292300 4.950952 2.470219 0.000000 41 H 8.221480 8.815190 10.099806 7.351952 5.456941 42 H 11.091020 12.233340 13.910152 11.583265 9.503013 43 H 9.723187 11.144945 13.113457 11.541384 9.239358 44 H 6.056312 7.087360 9.032862 8.286893 6.107860 45 H 4.864587 5.513120 7.318928 6.656187 4.598810 46 H 5.799024 6.885483 8.468962 6.399529 4.061835 47 H 5.351729 6.963024 8.869598 7.555351 5.164367 48 H 6.691925 8.110868 9.929639 8.105643 5.719861 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974576 4.513871 0.000000 45 H 4.571389 7.186941 6.069494 1.770133 0.000000 46 H 3.490848 6.387299 6.050752 4.763306 4.411552 47 H 4.893551 6.870190 5.983266 4.909144 4.829102 48 H 3.557948 5.131630 4.544969 4.417829 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522899111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1509. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000109 0.000000691 0.000000287 2 9 0.000000374 0.000001146 0.000000637 3 9 -0.000000170 0.000000340 -0.000000220 4 8 -0.000000093 -0.000000159 -0.000000136 5 7 0.000000673 -0.000000433 0.000000565 6 7 0.000000719 -0.000000457 0.000000089 7 7 0.000001392 -0.000000222 0.000000656 8 7 -0.000000420 0.000000272 -0.000000331 9 7 -0.000000402 -0.000002119 -0.000001072 10 6 0.000000862 -0.000000947 0.000000067 11 6 0.000000581 -0.000000302 0.000000694 12 6 0.000000616 0.000000203 0.000000331 13 6 -0.000000117 0.000000376 0.000000123 14 6 -0.000000078 0.000000852 0.000000186 15 6 -0.000000773 0.000000799 -0.000000060 16 6 0.000000197 0.000000299 -0.000000001 17 6 -0.000000034 0.000000258 -0.000000037 18 6 -0.000000258 -0.000000204 0.000000282 19 6 -0.000000637 -0.000001698 -0.000001117 20 6 -0.000000254 -0.000000444 -0.000000509 21 6 -0.000000080 -0.000000756 -0.000000236 22 6 -0.000000139 -0.000001120 -0.000000540 23 6 -0.000000291 -0.000001352 -0.000000696 24 6 -0.000000502 -0.000001142 -0.000000712 25 6 -0.000000333 -0.000000733 -0.000000559 26 6 0.000000054 0.000000624 0.000000137 27 6 -0.000000250 0.000000402 0.000000146 28 6 -0.000000393 0.000000617 0.000000338 29 6 0.000000017 0.000000977 0.000000219 30 6 0.000000091 0.000001154 0.000000623 31 6 0.000000350 0.000000801 0.000000504 32 1 0.000000998 -0.000001137 0.000000162 33 1 0.000000867 0.000000305 0.000000593 34 1 -0.000000147 -0.000000134 -0.000000165 35 1 0.000000024 0.000000940 0.000000415 36 1 -0.000000062 0.000000267 0.000000079 37 1 0.000000051 -0.000000535 -0.000000124 38 1 -0.000000084 -0.000001231 -0.000000541 39 1 -0.000000633 -0.000001334 -0.000000963 40 1 -0.000000489 -0.000000637 -0.000000567 41 1 -0.000000324 0.000000107 -0.000000189 42 1 -0.000000063 0.000001111 0.000000380 43 1 0.000000253 0.000001445 0.000000729 44 1 0.000000666 0.000000415 0.000000563 45 1 0.000000438 0.000000127 0.000000306 46 1 -0.000000723 0.000000548 -0.000000252 47 1 -0.000000720 0.000001047 -0.000000084 48 1 -0.000000645 0.000000972 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000080 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= 3.37D-11 DEPred=-2.87D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.27287095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40417 0.59583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84682 -0.00000 -0.00000 0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 -0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 0.00000 -0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 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0.00000 -0.00028 D98 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D99 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D100 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01494 0.00000 -0.00000 0.00000 -0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D105 -0.01161 0.00000 0.00000 -0.00000 0.00000 -0.01161 D106 3.12680 0.00000 0.00000 -0.00000 0.00000 3.12680 D107 -3.13827 0.00000 0.00000 -0.00000 0.00000 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13817 D122 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00386 -0.00000 -0.00000 0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.983463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926437 6.673679 2 9 0 -1.989195 10.819248 2.821680 3 9 0 2.367819 9.375965 -0.054680 4 8 0 1.084456 8.418387 4.470087 5 7 0 1.125823 11.197557 5.089229 6 7 0 2.143331 10.918546 5.935447 7 7 0 2.702027 12.623201 4.566725 8 7 0 -0.492368 7.381518 6.489988 9 7 0 3.769353 4.254681 11.990040 10 6 0 3.060297 11.796712 5.583465 11 6 0 1.480110 12.213158 4.284121 12 6 0 -0.101823 10.427962 5.115946 13 6 0 -0.055079 9.191359 4.179759 14 6 0 -1.351211 8.339296 4.373915 15 6 0 -1.369013 7.117975 3.443997 16 6 0 -1.478381 7.879592 5.803378 17 6 0 -2.193863 7.228657 8.034178 18 6 0 -0.874550 7.012715 7.765495 19 6 0 2.985414 4.722477 11.278569 20 6 0 0.121007 6.429784 8.682256 21 6 0 -0.114467 6.371325 10.060174 22 6 0 0.818224 5.810011 10.914138 23 6 0 2.013894 5.301815 10.397215 24 6 0 2.264408 5.361829 9.023732 25 6 0 1.322463 5.922319 8.177954 26 6 0 0.069882 9.649343 2.730045 27 6 0 1.179054 9.294863 1.966312 28 6 0 1.283544 9.734262 0.658469 29 6 0 0.320780 10.524754 0.057934 30 6 0 -0.791023 10.885637 0.808388 31 6 0 -0.892838 10.445725 2.114715 32 1 0 4.018877 11.848108 6.080632 33 1 0 0.824988 12.618466 3.526660 34 1 0 0.912615 7.973327 5.323019 35 1 0 -2.207697 8.974835 4.140719 36 1 0 -2.744128 7.002862 8.934788 37 1 0 -1.027551 6.782095 10.475296 38 1 0 0.628890 5.770800 11.980387 39 1 0 3.191672 4.967630 8.624562 40 1 0 1.511215 5.963481 7.112503 41 1 0 1.954043 8.677398 2.399048 42 1 0 0.441165 10.847250 -0.969015 43 1 0 -1.579470 11.502602 0.394514 44 1 0 -0.929766 11.081045 4.841450 45 1 0 -0.239972 10.104701 6.146939 46 1 0 -0.486914 6.499189 3.616901 47 1 0 -2.260021 6.514177 3.627461 48 1 0 -1.377300 7.427933 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917738 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647799 4.234231 4.799738 0.000000 5 N 5.482038 3.871464 5.596477 2.847602 0.000000 6 N 5.977170 5.175246 6.189634 3.085335 1.352499 7 N 7.665668 5.320431 5.658057 4.506255 2.188582 8 N 2.551362 5.245471 7.415602 2.764321 4.375252 9 N 9.342020 12.661487 13.163097 9.005266 10.139673 10 C 7.254626 5.837830 6.174805 4.068985 2.084573 11 C 6.630342 4.014698 5.259552 3.819871 1.343563 12 C 4.117890 2.996487 5.825908 2.421319 1.449174 13 C 4.045195 2.869706 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875229 2.438848 3.849289 15 C 3.697777 3.804120 5.594923 2.960311 5.057073 16 C 1.734565 4.218178 7.165837 2.938724 4.277941 17 C 1.718387 6.332801 9.531499 4.986540 5.953588 18 C 2.540037 6.338251 8.789370 4.083299 5.355072 19 C 8.187407 11.551464 12.266984 7.976767 9.148370 20 C 3.984808 7.620151 9.490110 4.756590 6.054020 21 C 4.699681 8.700254 10.839735 6.072640 7.038546 22 C 6.072288 9.922799 11.637535 6.957032 7.940393 23 C 6.758193 10.190953 11.223460 6.760749 7.982679 24 C 6.291554 9.292041 9.926809 5.609860 7.129686 25 C 4.977349 7.977259 8.988697 4.476078 6.116128 26 C 5.273588 2.369995 3.620765 2.360585 3.012927 27 C 6.427571 3.618454 2.346091 2.654439 3.657279 28 C 7.590285 4.070320 1.346332 4.037275 4.668805 29 C 7.835931 3.614001 2.350057 4.948442 5.139522 30 C 6.923996 2.343793 3.605867 4.797164 4.700765 31 C 5.610633 1.356952 4.059869 3.683418 3.672599 32 H 8.042924 6.912037 6.817590 4.792459 3.126637 33 H 6.810448 3.413767 5.071503 4.312545 2.133332 34 H 4.118737 4.772470 5.744967 0.977292 3.239719 35 H 2.847546 2.278040 6.220741 3.355054 4.117344 36 H 2.453638 7.246021 10.610097 6.049407 6.881883 37 H 4.423390 8.706389 11.363850 6.572714 7.289928 38 H 6.768912 10.780683 12.683214 7.976332 8.785482 39 H 7.115218 9.734282 9.769410 5.797219 7.455086 40 H 4.919302 7.364951 7.984192 3.631948 5.624741 41 H 6.569799 4.507247 2.584567 2.261077 3.778125 42 H 8.867534 4.502978 2.590885 5.991413 6.106865 43 H 7.360230 2.554600 4.506157 5.763608 5.426971 44 H 4.183803 2.295734 6.144384 3.359278 2.073745 45 H 3.538295 3.824619 6.766957 2.722058 2.044133 46 H 4.193666 4.642428 5.468623 2.623061 5.181055 47 H 3.433588 4.388197 6.569999 3.939741 5.961104 48 H 4.592883 3.472053 4.882125 3.366872 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445784 6.432600 0.000000 9 N 9.149270 11.237301 7.628233 0.000000 10 C 1.317533 1.358382 5.739090 9.921149 0.000000 11 C 2.200627 1.319500 5.665798 11.311904 2.087753 12 C 2.439871 3.603095 3.364720 10.017413 3.477219 13 C 3.301305 4.419153 2.967137 9.999877 4.296954 14 C 4.615488 5.900657 2.476432 10.045378 5.733946 15 C 5.743538 6.938400 3.180570 10.374783 6.788718 16 C 4.729638 6.442588 1.300667 8.885577 5.999315 17 C 6.068871 8.068090 2.302819 7.749408 7.381010 18 C 5.264237 7.382518 1.381664 6.857067 6.567412 19 C 8.224921 10.370660 6.488141 1.157405 9.082104 20 C 5.637707 7.871320 2.467401 5.383580 6.858997 21 C 6.541272 8.786158 3.729548 4.825829 7.717180 22 C 7.255370 9.500417 4.874463 3.505107 8.323674 23 C 7.174384 9.384606 5.086544 2.591374 8.151738 24 C 6.358402 8.531351 4.254270 3.505655 7.340068 25 C 5.537593 7.736019 2.876126 4.827037 6.652813 26 C 4.023018 4.375547 4.426774 11.337371 4.657873 27 C 4.395476 4.489925 5.188274 11.514695 4.783526 28 C 5.476153 5.062857 6.534209 12.830025 5.627267 29 C 6.166192 5.513892 7.205030 13.913361 6.297167 30 C 5.907474 5.417160 6.681962 13.776645 6.201942 31 C 4.903048 4.865882 5.356562 12.553370 5.429979 32 H 2.098294 2.150995 6.361551 9.625149 1.081061 33 H 3.229553 2.145934 6.159738 12.257691 3.146797 34 H 3.250238 5.039375 1.919904 8.150979 4.393022 35 H 5.092200 6.131675 3.316637 10.936948 6.147866 36 H 6.943766 8.962633 3.345273 7.701460 8.240371 37 H 6.911943 9.107112 4.065515 5.629615 8.110913 38 H 8.082953 10.306100 5.830619 3.487294 9.118332 39 H 6.613907 8.678339 4.894426 3.488332 7.476757 40 H 5.132027 7.228477 2.532330 5.639996 6.226090 41 H 4.191025 4.563733 4.939638 10.716478 4.592867 42 H 7.111543 6.237781 8.277651 14.915627 7.120135 43 H 6.700918 6.082294 7.437737 14.683272 6.967004 44 H 3.266062 3.955204 4.073758 10.944557 4.121088 45 H 2.527291 4.182735 2.756286 9.189083 3.751290 46 H 5.641326 6.969579 3.005522 9.657281 6.671868 47 H 6.641895 7.926179 3.474325 10.554212 7.748349 48 H 6.090528 6.952422 4.187085 11.338854 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391013 1.551714 0.000000 14 C 4.799088 2.544426 1.563223 0.000000 15 C 5.897813 3.918826 2.562556 1.535152 0.000000 16 C 5.462655 2.976854 2.526392 1.506938 2.481673 17 C 7.239216 4.809185 4.825261 3.916772 4.665018 18 C 6.686478 4.391027 4.274987 3.672851 4.350967 19 C 10.358501 8.947709 8.922365 8.919750 9.277929 20 C 7.391763 5.362242 5.284863 4.937152 5.489365 21 C 8.368541 6.395455 6.521916 6.142962 6.775335 22 C 9.240969 7.469336 7.586041 7.340180 7.892894 23 C 9.242375 7.658031 7.620102 7.538592 7.942905 24 C 8.367780 6.821697 6.596165 6.599910 6.886163 25 C 7.400097 5.630746 5.345072 5.240327 5.575301 26 C 3.313163 2.515603 1.525463 2.537329 2.997994 27 C 3.738893 3.583958 2.536365 3.621036 3.662655 28 C 4.396466 4.719064 3.806066 4.763655 4.651901 29 C 4.696319 5.076559 4.348408 5.118542 5.091853 30 C 4.359023 4.386287 3.844260 4.417085 4.634197 31 C 3.668927 3.103774 2.557281 3.122681 3.614921 32 H 3.131461 4.464035 5.221948 6.637958 7.639068 33 H 1.080374 2.860615 3.598072 4.874934 5.922489 34 H 4.401991 2.664056 1.930563 2.481862 3.077040 35 H 4.909910 2.738129 2.163833 1.091722 2.153310 36 H 8.162113 5.770324 5.884795 4.952559 5.661536 37 H 8.609034 6.547668 6.810583 6.305274 7.047594 38 H 10.072788 8.327284 8.545047 8.269002 8.869975 39 H 8.617804 7.278236 6.938122 7.076293 7.229252 40 H 6.859969 5.149730 4.633946 4.619291 4.804842 41 H 4.034813 3.830482 2.733434 3.865116 3.816598 42 H 5.526351 6.123512 5.431217 6.168415 6.054660 43 H 4.999496 5.062629 4.689744 5.088638 5.344959 44 H 2.720257 1.089659 2.184909 2.813075 4.225132 45 H 3.297630 1.089279 2.176735 2.737722 4.183440 46 H 6.079787 4.222640 2.784074 2.169349 1.091280 47 H 6.848224 4.710745 3.511995 2.171219 1.091845 48 H 5.884010 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027138 2.500932 3.716510 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933603 3.763196 2.452123 2.418947 25 C 4.161040 3.753896 2.487158 3.717370 1.398334 26 C 3.869692 6.254446 5.761902 10.288421 6.767348 27 C 4.877297 7.243257 6.561708 10.530326 7.377808 28 C 6.126836 8.530621 7.910373 11.865954 8.755126 29 C 6.576016 8.989336 8.553930 12.910048 9.549221 30 C 5.870152 8.219093 7.962903 12.722841 9.093086 31 C 4.531460 6.861650 6.611899 11.479226 7.764552 32 H 6.785708 7.984598 7.082755 8.880383 7.163803 33 H 5.739850 7.647302 7.230532 11.274137 8.085515 34 H 2.440573 4.189884 3.175283 7.094582 3.780694 35 H 2.120352 4.267125 4.331997 9.797951 5.703132 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820225 2.742035 2.723898 4.581611 2.158310 38 H 6.858793 5.066147 4.644137 2.672963 3.401452 39 H 6.184496 5.870671 4.631904 2.673275 3.401501 40 H 3.784571 4.022158 2.686850 4.590148 2.148079 41 H 4.899744 7.145534 6.290537 9.775020 6.920296 42 H 7.639172 10.054605 9.629456 13.928006 10.619018 43 H 6.510931 8.775452 8.659523 13.611425 9.864673 44 H 3.387563 5.160654 5.010429 9.858830 6.122920 45 H 2.569592 3.956133 3.547222 8.105866 4.479191 46 H 2.769332 4.791465 4.198190 8.597378 5.102177 47 H 2.685132 4.464752 4.392196 9.447974 5.588145 48 H 3.436934 5.698756 5.407204 10.257764 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031823 9.070825 9.025834 7.925227 6.718584 27 C 8.702349 9.609265 9.365976 8.151928 7.069590 28 C 10.082452 10.990678 10.724885 9.489884 8.430603 29 C 10.839060 11.846240 11.706684 10.527062 9.387252 30 C 10.316602 11.422689 11.445183 10.360501 9.133008 31 C 8.963086 10.091948 10.173923 9.140499 7.882362 32 H 7.931988 8.370518 8.093627 7.335654 6.839910 33 H 9.088243 10.046389 10.106998 9.216752 8.168256 34 H 5.105090 5.995787 5.839286 4.726791 3.539105 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929240 4.246301 5.260325 5.271274 4.275223 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263749 9.056420 8.681521 7.414564 6.433125 42 H 11.915773 12.912214 12.744274 11.544222 10.425865 43 H 11.040888 12.199058 12.305123 11.267116 10.007133 44 H 7.076812 8.229023 8.539974 7.771980 6.543489 45 H 5.409922 6.503101 6.797975 6.086271 4.904950 46 H 6.455294 7.444999 7.325325 6.172291 4.940630 47 H 6.782595 7.941479 8.097267 7.135692 5.821638 48 H 7.837341 8.942420 8.944944 7.838015 6.554873 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713572 2.389448 1.382164 32 H 5.626328 5.613491 6.430415 7.190276 7.201253 33 H 3.165513 3.688684 4.093339 4.082881 3.605994 34 H 3.200429 3.617309 4.999650 5.880575 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308992 8.318912 9.601050 10.029752 9.215690 37 H 8.331530 9.142534 10.508404 11.151096 10.504480 38 H 10.046115 10.630306 12.013469 12.838999 12.368964 39 H 8.149193 8.191939 9.477360 10.607109 10.581929 40 H 5.904994 6.139358 7.478314 8.484650 8.322847 41 H 2.145763 1.081264 2.143863 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739909 3.987981 4.920355 4.975475 4.040175 45 H 3.461001 4.488554 5.708032 6.129182 5.423435 46 H 3.319639 3.649067 4.727847 5.433580 5.217389 47 H 4.007876 4.724285 5.633890 5.957079 5.405070 48 H 2.671969 3.194764 3.927384 4.236569 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466848 0.000000 33 H 3.108910 4.161388 0.000000 34 H 4.434594 5.023621 4.981155 0.000000 35 H 2.827908 7.126653 4.780198 3.483848 0.000000 36 H 7.860915 8.795502 8.574465 5.230531 5.211482 37 H 9.129056 8.393093 9.261678 5.632872 6.806447 38 H 11.022798 9.123201 10.880923 7.017990 8.931544 39 H 9.437736 7.382196 9.493424 5.012833 8.081814 40 H 7.130769 6.479348 7.590652 2.756820 5.632944 41 H 3.363415 5.279299 4.251858 3.182749 4.521279 42 H 3.383811 7.968642 4.847229 6.933353 6.052420 43 H 2.132497 7.987039 4.103280 6.554115 4.562710 44 H 2.800014 5.158782 2.677965 3.644749 2.561299 45 H 4.098947 4.602353 3.784048 2.559308 3.028772 46 H 4.242226 7.415056 6.258976 2.653790 3.060115 47 H 4.428844 8.596128 6.840306 3.881965 2.514162 48 H 3.069508 7.887984 5.750317 3.754780 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708599 2.455976 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744363 4.292300 4.950952 2.470218 0.000000 41 H 8.221483 8.815206 10.099822 7.351947 5.456931 42 H 11.091021 12.233351 13.910162 11.583261 9.503007 43 H 9.723188 11.144953 13.113461 11.541375 9.239349 44 H 6.056312 7.087366 9.032859 8.286859 6.107826 45 H 4.864598 5.513136 7.318930 6.656147 4.598768 46 H 5.799020 6.885485 8.468971 6.399557 4.061863 47 H 5.351719 6.963017 8.869599 7.555380 5.164397 48 H 6.691919 8.110869 9.929645 8.105664 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478750 5.974581 4.513874 0.000000 45 H 4.571388 7.186942 6.069496 1.770132 0.000000 46 H 3.490850 6.387299 6.050752 4.763302 4.411552 47 H 4.893553 6.870191 5.983267 4.909138 4.829103 48 H 3.557951 5.131632 4.544970 4.417826 4.745001 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299098 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519537676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000005 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2943 2806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 1522. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000106 0.000000744 0.000000273 2 9 0.000000320 0.000001127 0.000000676 3 9 -0.000000360 0.000000403 -0.000000069 4 8 -0.000000136 -0.000000065 -0.000000125 5 7 0.000000557 -0.000000364 0.000000470 6 7 0.000000717 -0.000000470 0.000000255 7 7 0.000001329 -0.000000546 0.000000549 8 7 -0.000000310 0.000000058 -0.000000101 9 7 -0.000000324 -0.000002205 -0.000000989 10 6 0.000000929 -0.000000709 0.000000178 11 6 0.000000794 -0.000000119 0.000000526 12 6 0.000000502 0.000000205 0.000000393 13 6 0.000000075 0.000000401 0.000000220 14 6 -0.000000171 0.000000641 0.000000119 15 6 -0.000000632 0.000000805 -0.000000079 16 6 0.000000030 0.000000374 0.000000153 17 6 -0.000000030 0.000000244 0.000000056 18 6 -0.000000180 -0.000000036 -0.000000204 19 6 -0.000000849 -0.000001506 -0.000001351 20 6 -0.000000240 -0.000000491 -0.000000427 21 6 -0.000000053 -0.000000718 -0.000000225 22 6 0.000000066 -0.000001187 -0.000000577 23 6 -0.000000279 -0.000001394 -0.000000609 24 6 -0.000000540 -0.000001183 -0.000000576 25 6 -0.000000353 -0.000000789 -0.000000554 26 6 0.000000017 0.000000536 0.000000266 27 6 -0.000000145 0.000000381 0.000000027 28 6 -0.000000231 0.000000622 0.000000073 29 6 -0.000000024 0.000000943 0.000000377 30 6 0.000000185 0.000001129 0.000000490 31 6 0.000000185 0.000000924 0.000000436 32 1 0.000000944 -0.000001133 0.000000171 33 1 0.000000890 0.000000218 0.000000589 34 1 -0.000000175 -0.000000132 -0.000000165 35 1 -0.000000025 0.000000958 0.000000363 36 1 -0.000000059 0.000000254 0.000000079 37 1 0.000000038 -0.000000469 -0.000000149 38 1 -0.000000067 -0.000001194 -0.000000575 39 1 -0.000000685 -0.000001358 -0.000000959 40 1 -0.000000544 -0.000000637 -0.000000581 41 1 -0.000000284 0.000000087 -0.000000141 42 1 -0.000000061 0.000001098 0.000000413 43 1 0.000000267 0.000001418 0.000000740 44 1 0.000000670 0.000000441 0.000000594 45 1 0.000000509 0.000000064 0.000000303 46 1 -0.000000769 0.000000564 -0.000000262 47 1 -0.000000750 0.000001054 -0.000000071 48 1 -0.000000642 0.000001012 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000621 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 0.000000052 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= -2.27D-12 DEPred=-3.98D-11 R= 5.71D-02 Trust test= 5.71D-02 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.36657853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 -0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78464 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 -0.00000 0.00000 -0.00000 -0.00000 2.61626 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 -0.00000 0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11323 0.00000 0.00000 -0.00000 -0.00000 2.11323 A5 2.25992 -0.00000 0.00000 0.00000 0.00000 2.25992 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96043 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 -0.00000 0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89731 A17 1.85718 -0.00000 0.00000 -0.00000 -0.00000 1.85718 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 -0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90809 -0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 0.00000 0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 0.00000 0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 0.00000 0.00000 -0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14203 0.00000 0.00000 0.00000 0.00000 2.14203 A41 2.15747 -0.00000 0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 -0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12244 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 0.00000 0.00000 2.07798 A82 2.05366 -0.00000 0.00000 0.00000 0.00000 2.05366 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11455 D5 1.27112 0.00000 0.00000 0.00001 0.00001 1.27113 D6 -0.83631 0.00000 0.00000 0.00001 0.00001 -0.83630 D7 -2.93514 -0.00000 0.00000 0.00001 0.00001 -2.93513 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11825 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D10 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13401 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0.00000 0.00000 0.00000 0.00060 D121 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D122 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.136193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978074 7.926457 6.673687 2 9 0 -1.989206 10.819236 2.821669 3 9 0 2.367829 9.375975 -0.054671 4 8 0 1.084457 8.418403 4.470095 5 7 0 1.125810 11.197567 5.089232 6 7 0 2.143301 10.918571 5.935476 7 7 0 2.702029 12.623193 4.566725 8 7 0 -0.492367 7.381515 6.489986 9 7 0 3.769351 4.254654 11.990025 10 6 0 3.060277 11.796727 5.583491 11 6 0 1.480116 12.213148 4.284108 12 6 0 -0.101836 10.427971 5.115943 13 6 0 -0.055082 9.191365 4.179761 14 6 0 -1.351209 8.339295 4.373915 15 6 0 -1.368999 7.117970 3.444001 16 6 0 -1.478380 7.879596 5.803379 17 6 0 -2.193856 7.228676 8.034186 18 6 0 -0.874546 7.012722 7.765496 19 6 0 2.985413 4.722457 11.278556 20 6 0 0.121010 6.429784 8.682255 21 6 0 -0.114451 6.371346 10.060175 22 6 0 0.818240 5.810025 10.914136 23 6 0 2.013894 5.301801 10.397206 24 6 0 2.264395 5.361794 9.023721 25 6 0 1.322452 5.922292 8.177945 26 6 0 0.069880 9.649345 2.730044 27 6 0 1.179058 9.294870 1.966317 28 6 0 1.283550 9.734267 0.658473 29 6 0 0.320782 10.524750 0.057933 30 6 0 -0.791027 10.885626 0.808381 31 6 0 -0.892843 10.445718 2.114709 32 1 0 4.018848 11.848130 6.080675 33 1 0 0.825009 12.618441 3.526625 34 1 0 0.912614 7.973337 5.323023 35 1 0 -2.207699 8.974827 4.140713 36 1 0 -2.744118 7.002888 8.934800 37 1 0 -1.027523 6.782138 10.475302 38 1 0 0.628916 5.770831 11.980388 39 1 0 3.191647 4.967573 8.624545 40 1 0 1.511192 5.963438 7.112492 41 1 0 1.954050 8.677412 2.399058 42 1 0 0.441168 10.847244 -0.969017 43 1 0 -1.579477 11.502585 0.394502 44 1 0 -0.929779 11.081053 4.841439 45 1 0 -0.239990 10.104714 6.146936 46 1 0 -0.486896 6.499190 3.616911 47 1 0 -2.260004 6.514166 3.627464 48 1 0 -1.377284 7.427925 2.397752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917730 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647794 4.234231 4.799738 0.000000 5 N 5.482018 3.871473 5.596476 2.847594 0.000000 6 N 5.977139 5.175256 6.189658 3.085342 1.352499 7 N 7.665650 5.320448 5.658040 4.506233 2.188582 8 N 2.551362 5.245474 7.415600 2.764321 4.375255 9 N 9.342019 12.661495 13.163088 9.005266 10.139688 10 C 7.254598 5.837844 6.174819 4.068978 2.084573 11 C 6.630329 4.014713 5.259524 3.819847 1.343564 12 C 4.117874 2.996488 5.825906 2.421317 1.449174 13 C 4.045188 2.869706 4.882108 1.407236 2.499298 14 C 2.847117 2.994431 5.875229 2.438848 3.849289 15 C 3.697790 3.804119 5.594924 2.960311 5.057071 16 C 1.734565 4.218177 7.165837 2.938723 4.277937 17 C 1.718387 6.332798 9.531498 4.986535 5.953572 18 C 2.540037 6.338252 8.789367 4.083296 5.355067 19 C 8.187406 11.551471 12.266975 7.976766 9.148383 20 C 3.984808 7.620155 9.490105 4.756588 6.054022 21 C 4.699682 8.700253 10.839724 6.072629 7.038532 22 C 6.072289 9.922800 11.637523 6.957023 7.940384 23 C 6.758192 10.190959 11.223452 6.760748 7.982689 24 C 6.291553 9.292052 9.926809 5.609868 7.129714 25 C 4.977348 7.977269 8.988699 4.476088 6.116154 26 C 5.273584 2.369995 3.620765 2.360585 3.012930 27 C 6.427569 3.618455 2.346091 2.654439 3.657279 28 C 7.590284 4.070320 1.346331 4.037276 4.668807 29 C 7.835929 3.614001 2.350056 4.948442 5.139526 30 C 6.923992 2.343794 3.605867 4.797164 4.700772 31 C 5.610628 1.356952 4.059869 3.683418 3.672605 32 H 8.042891 6.912051 6.817615 4.792457 3.126637 33 H 6.810445 3.413782 5.071445 4.312513 2.133332 34 H 4.118731 4.772470 5.744966 0.977292 3.239717 35 H 2.847545 2.278039 6.220741 3.355054 4.117347 36 H 2.453639 7.246017 10.610095 6.049402 6.881865 37 H 4.423391 8.706382 11.363834 6.572697 7.289897 38 H 6.768913 10.780681 12.683198 7.976319 8.785465 39 H 7.115216 9.734298 9.769414 5.797235 7.455128 40 H 4.919299 7.364966 7.984200 3.631972 5.624784 41 H 6.569797 4.507247 2.584567 2.261077 3.778121 42 H 8.867533 4.502978 2.590885 5.991413 6.106869 43 H 7.360226 2.554600 4.506157 5.763608 5.426979 44 H 4.183793 2.295736 6.144379 3.359278 2.073746 45 H 3.538273 3.824617 6.766957 2.722059 2.044132 46 H 4.193679 4.642428 5.468625 2.623062 5.181052 47 H 3.433609 4.388195 6.569999 3.939741 5.961102 48 H 4.592895 3.472052 4.882125 3.366871 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445784 6.432596 0.000000 9 N 9.149284 11.237304 7.628232 0.000000 10 C 1.317533 1.358382 5.739086 9.921155 0.000000 11 C 2.200627 1.319500 5.665798 11.311913 2.087752 12 C 2.439870 3.603096 3.364730 10.017432 3.477219 13 C 3.301312 4.419145 2.967140 9.999882 4.296955 14 C 4.615490 5.900653 2.476431 10.045375 5.733945 15 C 5.743542 6.938391 3.180561 10.374765 6.788716 16 C 4.729629 6.442581 1.300667 8.885576 5.999306 17 C 6.068842 8.068072 2.302819 7.749407 7.380982 18 C 5.264223 7.382507 1.381664 6.857067 6.567395 19 C 8.224932 10.370662 6.488139 1.157405 9.082107 20 C 5.637700 7.871312 2.467400 5.383579 6.858986 21 C 6.541242 8.786134 3.729546 4.825828 7.717147 22 C 7.255349 9.500397 4.874461 3.505106 8.323647 23 C 7.174391 9.384605 5.086543 2.591374 8.151737 24 C 6.358435 8.531369 4.254271 3.505654 7.340093 25 C 5.537623 7.736034 2.876127 4.827037 6.652835 26 C 4.023033 4.375543 4.426775 11.337372 4.657883 27 C 4.395497 4.489910 5.188273 11.514692 4.783536 28 C 5.476176 5.062846 6.534207 12.830021 5.627282 29 C 6.166213 5.513892 7.205030 13.913359 6.297186 30 C 5.907492 5.417169 6.681963 13.776647 6.201961 31 C 4.903063 4.865890 5.356564 12.553374 5.429994 32 H 2.098294 2.150995 6.361545 9.625152 1.081061 33 H 3.229553 2.145934 6.159739 12.257700 3.146797 34 H 3.250245 5.039360 1.919903 8.150979 4.393018 35 H 5.092201 6.131679 3.316638 10.936949 6.147869 36 H 6.943730 8.962612 3.345273 7.701459 8.240337 37 H 6.911891 9.107072 4.065512 5.629615 8.110858 38 H 8.082918 10.306069 5.830617 3.487293 9.118291 39 H 6.613962 8.678372 4.894427 3.488331 7.476804 40 H 5.132083 7.228510 2.532332 5.639996 6.226135 41 H 4.191045 4.563709 4.939636 10.716471 4.592872 42 H 7.111566 6.237783 8.277651 14.915623 7.120156 43 H 6.700935 6.082310 7.437738 14.683276 6.967025 44 H 3.266058 3.955211 4.073772 10.944580 4.121089 45 H 2.527282 4.182736 2.756300 9.189108 3.751285 46 H 5.641331 6.969563 3.005510 9.657258 6.671864 47 H 6.641897 7.926171 3.474315 10.554191 7.748346 48 H 6.090535 6.952413 4.187077 11.338836 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526139 0.000000 13 C 3.391002 1.551714 0.000000 14 C 4.799084 2.544427 1.563224 0.000000 15 C 5.897803 3.918827 2.562556 1.535152 0.000000 16 C 5.462651 2.976854 2.526391 1.506938 2.481673 17 C 7.239206 4.809176 4.825256 3.916773 4.665023 18 C 6.686474 4.391030 4.274986 3.672850 4.350963 19 C 10.358508 8.947727 8.922368 8.919747 9.277912 20 C 7.391763 5.362252 5.284864 4.937150 5.489356 21 C 8.368527 6.395452 6.521910 6.142960 6.775331 22 C 9.240959 7.469338 7.586037 7.340177 7.892886 23 C 9.242381 7.658047 7.620105 7.538589 7.942890 24 C 8.367800 6.821725 6.596176 6.599909 6.886144 25 C 7.400115 5.630773 5.345084 5.240326 5.575283 26 C 3.313151 2.515603 1.525463 2.537329 2.997994 27 C 3.738869 3.583958 2.536365 3.621037 3.662655 28 C 4.396444 4.719063 3.806066 4.763655 4.651902 29 C 4.696308 5.076558 4.348408 5.118542 5.091854 30 C 4.359023 4.386287 3.844260 4.417085 4.634197 31 C 3.668929 3.103774 2.557281 3.122680 3.614921 32 H 3.131461 4.464034 5.221952 6.637957 7.639068 33 H 1.080374 2.860617 3.598054 4.874928 5.922473 34 H 4.401977 2.664061 1.930564 2.481860 3.077034 35 H 4.909915 2.738131 2.163833 1.091722 2.153310 36 H 8.162101 5.770313 5.884789 4.952560 5.661543 37 H 8.609007 6.547651 6.810570 6.305271 7.047595 38 H 10.072771 8.327279 8.545040 8.268999 8.869969 39 H 8.617835 7.278274 6.938139 7.076292 7.229228 40 H 6.859999 5.149770 4.633966 4.619290 4.804818 41 H 4.034781 3.830481 2.733433 3.865116 3.816598 42 H 5.526341 6.123511 5.431216 6.168416 6.054661 43 H 4.999504 5.062629 4.689744 5.088638 5.344960 44 H 2.720267 1.089659 2.184910 2.813080 4.225136 45 H 3.297633 1.089279 2.176735 2.737722 4.183439 46 H 6.079770 4.222640 2.784075 2.169349 1.091280 47 H 6.848217 4.710746 3.511995 2.171218 1.091845 48 H 5.883999 4.244480 2.834342 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737606 6.605445 5.699666 0.000000 20 C 3.598323 2.533145 1.473565 4.226175 0.000000 21 C 4.717567 3.027140 2.500932 3.716509 1.399115 22 C 5.973058 4.402204 3.771729 2.451988 2.418992 23 C 6.320146 5.196333 4.265705 1.433969 2.792206 24 C 5.542408 4.933602 3.763196 2.452122 2.418946 25 C 4.161041 3.753894 2.487157 3.717369 1.398334 26 C 3.869691 6.254443 5.761900 10.288421 6.767348 27 C 4.877297 7.243255 6.561705 10.530323 7.377805 28 C 6.126836 8.530619 7.910370 11.865949 8.755123 29 C 6.576016 8.989334 8.553928 12.910045 9.549219 30 C 5.870151 8.219091 7.962902 12.722843 9.093087 31 C 4.531460 6.861647 6.611898 11.479229 7.764553 32 H 6.785696 7.984563 7.082733 8.880382 7.163786 33 H 5.739849 7.647301 7.230533 11.274145 8.085518 34 H 2.440570 4.189878 3.175279 7.094582 3.780692 35 H 2.120352 4.267126 4.331997 9.797952 5.703133 36 H 3.489485 1.079294 2.205145 6.597051 2.932778 37 H 4.820223 2.742039 2.723898 4.581611 2.158310 38 H 6.858792 5.066149 4.644137 2.672963 3.401452 39 H 6.184497 5.870669 4.631903 2.673274 3.401500 40 H 3.784571 4.022154 2.686849 4.590147 2.148078 41 H 4.899743 7.145531 6.290533 9.775013 6.920291 42 H 7.639172 10.054603 9.629454 13.928003 10.619016 43 H 6.510931 8.775450 8.659524 13.611429 9.864675 44 H 3.387568 5.160652 5.010437 9.858851 6.122934 45 H 2.569590 3.956121 3.547226 8.105890 4.479204 46 H 2.769332 4.791469 4.198184 8.597356 5.102164 47 H 2.685133 4.464762 4.392193 9.447954 5.588135 48 H 3.436935 5.698760 5.407200 10.257747 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031816 9.070820 9.025835 7.925235 6.718592 27 C 8.702339 9.609256 9.365973 8.151932 7.069595 28 C 10.082442 10.990669 10.724881 9.489886 8.430607 29 C 10.839052 11.846234 11.706682 10.527065 9.387256 30 C 10.316597 11.422686 11.445184 10.360508 9.133015 31 C 8.963082 10.091946 10.173926 9.140508 7.882370 32 H 7.931945 8.370481 8.093621 7.335679 6.839931 33 H 9.088238 10.046387 10.107005 9.216768 8.168270 34 H 5.105081 5.995779 5.839285 4.726799 3.539115 35 H 6.797046 8.065453 8.393847 7.543036 6.170832 36 H 2.929244 4.246303 5.260324 5.271271 4.275220 37 H 1.083874 2.131765 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155137 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263737 9.056408 8.681515 7.414566 6.433129 42 H 11.915766 12.912207 12.744271 11.544225 10.425869 43 H 11.040886 12.199056 12.305126 11.267124 10.007140 44 H 7.076815 8.229031 8.539995 7.772011 6.543518 45 H 5.409921 6.503107 6.797997 6.086306 4.904985 46 H 6.455286 7.444986 7.325305 6.172266 4.940606 47 H 6.782593 7.941473 8.097249 7.135666 5.821613 48 H 7.837336 8.942411 8.944929 7.837996 6.554856 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374710 2.713572 2.389448 1.382164 32 H 5.626342 5.613509 6.430439 7.190303 7.201277 33 H 3.165484 3.688636 4.093289 4.082844 3.605977 34 H 3.200428 3.617309 4.999649 5.880574 5.636117 35 H 2.762667 4.037394 4.989144 5.046244 4.094209 36 H 7.308988 8.318909 9.601048 10.029751 9.215687 37 H 8.331518 9.142519 10.508390 11.151084 10.504471 38 H 10.046106 10.630293 12.013456 12.838989 12.368958 39 H 8.149205 8.191948 9.477368 10.607117 10.581940 40 H 5.905009 6.139371 7.478324 8.484660 8.322858 41 H 2.145763 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163082 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739908 3.987978 4.920352 4.975471 4.040173 45 H 3.461001 4.488555 5.708032 6.129181 5.423434 46 H 3.319640 3.649067 4.727849 5.433581 5.217390 47 H 4.007875 4.724285 5.633890 5.957079 5.405070 48 H 2.671968 3.194763 3.927384 4.236569 3.850389 31 32 33 34 35 31 C 0.000000 32 H 6.466866 0.000000 33 H 3.108898 4.161388 0.000000 34 H 4.434594 5.023619 4.981135 0.000000 35 H 2.827907 7.126655 4.780204 3.483847 0.000000 36 H 7.860912 8.795460 8.574465 5.230525 5.211483 37 H 9.129046 8.393026 9.261664 5.632856 6.806447 38 H 11.022793 9.123148 10.880916 7.017979 8.931544 39 H 9.437749 7.382249 9.493447 5.012849 8.081817 40 H 7.130783 6.479397 7.590675 2.756844 5.632946 41 H 3.363415 5.279313 4.251805 3.182748 4.521280 42 H 3.383811 7.968672 4.847192 6.933352 6.052420 43 H 2.132497 7.987064 4.103277 6.554115 4.562710 44 H 2.800013 5.158781 2.677980 3.644754 2.561305 45 H 4.098946 4.602346 3.784056 2.559315 3.028771 46 H 4.242227 7.415054 6.258952 2.653782 3.060115 47 H 4.428844 8.596127 6.840295 3.881959 2.514162 48 H 3.069507 7.887990 5.750296 3.754773 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708603 2.455976 0.000000 39 H 6.282680 4.951701 4.298197 0.000000 40 H 4.744358 4.292300 4.950951 2.470218 0.000000 41 H 8.221480 8.815189 10.099806 7.351955 5.456944 42 H 11.091019 12.233339 13.910152 11.583268 9.503015 43 H 9.723186 11.144945 13.113457 11.541386 9.239360 44 H 6.056307 7.087358 9.032861 8.286898 6.107864 45 H 4.864583 5.513118 7.318928 6.656192 4.598815 46 H 5.799026 6.885483 8.468961 6.399526 4.061832 47 H 5.351732 6.963024 8.869597 7.555347 5.164363 48 H 6.691926 8.110868 9.929638 8.105640 5.719859 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478748 5.974577 4.513872 0.000000 45 H 4.571388 7.186941 6.069494 1.770132 0.000000 46 H 3.490850 6.387301 6.050753 4.763306 4.411552 47 H 4.893553 6.870191 5.983267 4.909143 4.829102 48 H 3.557950 5.131632 4.544970 4.417829 4.744999 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523000383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2960 2784. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000067 0.000000672 0.000000294 2 9 0.000000428 0.000001117 0.000000632 3 9 -0.000000192 0.000000345 -0.000000201 4 8 -0.000000048 -0.000000123 -0.000000116 5 7 0.000000919 0.000000113 0.000000436 6 7 0.000000771 -0.000000722 0.000000163 7 7 0.000000868 -0.000000300 0.000000541 8 7 -0.000000280 0.000000242 -0.000000340 9 7 -0.000000561 -0.000002024 -0.000001222 10 6 0.000000932 -0.000000945 0.000000218 11 6 0.000000690 -0.000000326 0.000000472 12 6 0.000000573 0.000000189 0.000000309 13 6 -0.000000176 0.000000223 0.000000083 14 6 -0.000000098 0.000000861 0.000000190 15 6 -0.000000736 0.000000840 -0.000000038 16 6 0.000000067 0.000000357 -0.000000015 17 6 -0.000000112 0.000000265 -0.000000032 18 6 -0.000000240 -0.000000197 0.000000292 19 6 -0.000000212 -0.000001947 -0.000000722 20 6 -0.000000249 -0.000000478 -0.000000389 21 6 -0.000000161 -0.000000683 -0.000000338 22 6 -0.000000389 -0.000001002 -0.000000513 23 6 -0.000000287 -0.000001345 -0.000000804 24 6 -0.000000461 -0.000001135 -0.000000914 25 6 -0.000000413 -0.000000717 -0.000000587 26 6 0.000000042 0.000000646 0.000000116 27 6 -0.000000202 0.000000381 0.000000109 28 6 -0.000000365 0.000000588 0.000000346 29 6 0.000000022 0.000000974 0.000000223 30 6 0.000000076 0.000001144 0.000000666 31 6 0.000000232 0.000000874 0.000000513 32 1 0.000001076 -0.000001143 0.000000213 33 1 0.000000980 0.000000238 0.000000746 34 1 -0.000000154 -0.000000141 -0.000000137 35 1 0.000000017 0.000000937 0.000000401 36 1 -0.000000044 0.000000260 0.000000062 37 1 0.000000094 -0.000000556 -0.000000145 38 1 -0.000000081 -0.000001248 -0.000000461 39 1 -0.000000605 -0.000001341 -0.000000956 40 1 -0.000000486 -0.000000623 -0.000000579 41 1 -0.000000327 0.000000105 -0.000000192 42 1 -0.000000060 0.000001111 0.000000373 43 1 0.000000265 0.000001441 0.000000730 44 1 0.000000618 0.000000449 0.000000543 45 1 0.000000436 0.000000060 0.000000381 46 1 -0.000000720 0.000000537 -0.000000254 47 1 -0.000000740 0.000001041 -0.000000077 48 1 -0.000000643 0.000000984 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000077 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 9.55D-12 DEPred=-1.14D-11 R=-8.40D-01 Trust test=-8.40D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.26378624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 -0.00000 0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 -0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78464 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61626 0.00000 0.00000 0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 -0.00000 0.00000 -0.00000 -0.00000 2.61469 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56250 0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 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 0.000229 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.097940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978086 7.926416 6.673670 2 9 0 -1.989181 10.819263 2.821695 3 9 0 2.367809 9.375956 -0.054689 4 8 0 1.084456 8.418365 4.470077 5 7 0 1.125838 11.197548 5.089222 6 7 0 2.143374 10.918516 5.935399 7 7 0 2.702015 12.623221 4.566715 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769349 4.254705 11.990061 10 6 0 3.060323 11.796700 5.583416 11 6 0 1.480092 12.213178 4.284136 12 6 0 -0.101805 10.427948 5.115951 13 6 0 -0.055073 9.191350 4.179759 14 6 0 -1.351211 8.339298 4.373916 15 6 0 -1.369029 7.117980 3.443993 16 6 0 -1.478380 7.879588 5.803377 17 6 0 -2.193870 7.228637 8.034171 18 6 0 -0.874554 7.012708 7.765495 19 6 0 2.985409 4.722495 11.278586 20 6 0 0.121003 6.429783 8.682260 21 6 0 -0.114488 6.371296 10.060174 22 6 0 0.818203 5.809989 10.914142 23 6 0 2.013890 5.301827 10.397228 24 6 0 2.264422 5.361867 9.023750 25 6 0 1.322477 5.922351 8.177967 26 6 0 0.069886 9.649340 2.730045 27 6 0 1.179053 9.294855 1.966307 28 6 0 1.283541 9.734259 0.658466 29 6 0 0.320780 10.524761 0.057938 30 6 0 -0.791017 10.885649 0.808398 31 6 0 -0.892830 10.445732 2.114723 32 1 0 4.018919 11.848086 6.080554 33 1 0 0.824943 12.618508 3.526710 34 1 0 0.912619 7.973312 5.323012 35 1 0 -2.207692 8.974845 4.140727 36 1 0 -2.744139 7.002835 8.934777 37 1 0 -1.027588 6.782040 10.475291 38 1 0 0.628854 5.770758 11.980388 39 1 0 3.191699 4.967694 8.624585 40 1 0 1.511244 5.963532 7.112519 41 1 0 1.954039 8.677382 2.399037 42 1 0 0.441163 10.847260 -0.969011 43 1 0 -1.579461 11.502623 0.394530 44 1 0 -0.929752 11.081032 4.841465 45 1 0 -0.239944 10.104684 6.146945 46 1 0 -0.486933 6.499187 3.616890 47 1 0 -2.260040 6.514188 3.627460 48 1 0 -1.377320 7.427942 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917744 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647805 4.234231 4.799738 0.000000 5 N 5.482060 3.871449 5.596473 2.847615 0.000000 6 N 5.977212 5.175230 6.189590 3.085325 1.352499 7 N 7.665689 5.320402 5.658074 4.506289 2.188581 8 N 2.551362 5.245467 7.415607 2.764322 4.375251 9 N 9.342021 12.661478 13.163113 9.005270 10.139665 10 C 7.254663 5.837805 6.174772 4.068995 2.084573 11 C 6.630351 4.014672 5.259589 3.819909 1.343563 12 C 4.117905 2.996486 5.825908 2.421321 1.449174 13 C 4.045202 2.869706 4.882109 1.407237 2.499301 14 C 2.847115 2.994432 5.875229 2.438847 3.849289 15 C 3.697763 3.804121 5.594926 2.960310 5.057076 16 C 1.734566 4.218179 7.165838 2.938725 4.277947 17 C 1.718386 6.332803 9.531503 4.986546 5.953607 18 C 2.540037 6.338249 8.789376 4.083304 5.355081 19 C 8.187407 11.551456 12.266999 7.976771 9.148363 20 C 3.984808 7.620146 9.490119 4.756595 6.054024 21 C 4.699680 8.700256 10.839752 6.072655 7.038571 22 C 6.072287 9.922798 11.637554 6.957046 7.940411 23 C 6.758193 10.190946 11.223473 6.760753 7.982675 24 C 6.291556 9.292028 9.926815 5.609852 7.129661 25 C 4.977352 7.977247 8.988700 4.476069 6.116103 26 C 5.273593 2.369995 3.620765 2.360585 3.012921 27 C 6.427573 3.618454 2.346091 2.654439 3.657277 28 C 7.590286 4.070319 1.346332 4.037275 4.668799 29 C 7.835932 3.614001 2.350057 4.948442 5.139512 30 C 6.923998 2.343793 3.605867 4.797164 4.700752 31 C 5.610637 1.356952 4.059869 3.683418 3.672586 32 H 8.042970 6.912011 6.817536 4.792462 3.126637 33 H 6.810442 3.413740 5.071587 4.312596 2.133332 34 H 4.118745 4.772469 5.744969 0.977292 3.239725 35 H 2.847545 2.278040 6.220741 3.355054 4.117338 36 H 2.453638 7.246024 10.610100 6.049415 6.881906 37 H 4.423388 8.706397 11.363872 6.572738 7.289972 38 H 6.768909 10.780685 12.683237 7.976351 8.785512 39 H 7.115220 9.734265 9.769410 5.797202 7.455043 40 H 4.919307 7.364935 7.984186 3.631922 5.624695 41 H 6.569802 4.507247 2.584566 2.261077 3.778128 42 H 8.867535 4.502978 2.590885 5.991413 6.106854 43 H 7.360231 2.554600 4.506157 5.763608 5.426955 44 H 4.183808 2.295732 6.144390 3.359279 2.073742 45 H 3.538321 3.824623 6.766956 2.722057 2.044136 46 H 4.193653 4.642428 5.468625 2.623059 5.181061 47 H 3.433565 4.388199 6.570002 3.939740 5.961105 48 H 4.592870 3.472054 4.882130 3.366872 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445791 6.432613 0.000000 9 N 9.149268 11.237318 7.628235 0.000000 10 C 1.317533 1.358382 5.739104 9.921165 0.000000 11 C 2.200627 1.319500 5.665803 11.311908 2.087752 12 C 2.439873 3.603094 3.364707 10.017392 3.477220 13 C 3.301294 4.419163 2.967135 9.999874 4.296952 14 C 4.615487 5.900662 2.476434 10.045382 5.733947 15 C 5.743531 6.938413 3.180581 10.374804 6.788719 16 C 4.729653 6.442599 1.300666 8.885578 5.999331 17 C 6.068916 8.068114 2.302819 7.749408 7.381053 18 C 5.264264 7.382539 1.381665 6.857068 6.567443 19 C 8.224923 10.370679 6.488142 1.157405 9.082123 20 C 5.637726 7.871341 2.467401 5.383581 6.859026 21 C 6.541324 8.786201 3.729550 4.825828 7.717240 22 C 7.255412 9.500458 4.874465 3.505107 8.323728 23 C 7.174391 9.384626 5.086546 2.591374 8.151760 24 C 6.358374 8.531349 4.254270 3.505655 7.340057 25 C 5.537567 7.736014 2.876125 4.827037 6.652802 26 C 4.022990 4.375548 4.426775 11.337372 4.657852 27 C 4.395439 4.489939 5.188277 11.514703 4.783501 28 C 5.476112 5.062863 6.534212 12.830035 5.627233 29 C 6.166153 5.513881 7.205033 13.913368 6.297129 30 C 5.907442 5.417137 6.681962 13.776645 6.201905 31 C 4.903022 4.865863 5.356561 12.553367 5.429950 32 H 2.098294 2.150995 6.361569 9.625175 1.081061 33 H 3.229553 2.145934 6.159739 12.257693 3.146797 34 H 3.250231 5.039402 1.919908 8.150980 4.393033 35 H 5.092198 6.131666 3.316635 10.936946 6.147861 36 H 6.943818 8.962661 3.345274 7.701461 8.240421 37 H 6.912022 9.107173 4.065519 5.629614 8.110997 38 H 8.083012 10.306153 5.830622 3.487294 9.118403 39 H 6.613849 8.678318 4.894425 3.488332 7.476717 40 H 5.131965 7.228451 2.532328 5.639995 6.226046 41 H 4.190989 4.563764 4.939643 10.716490 4.592851 42 H 7.111503 6.237768 8.277654 14.915635 7.120093 43 H 6.700888 6.082261 7.437735 14.683270 6.966965 44 H 3.266068 3.955194 4.073737 10.944529 4.121088 45 H 2.527307 4.182735 2.756270 9.189053 3.751299 46 H 5.641318 6.969602 3.005536 9.657309 6.671873 47 H 6.641893 7.926189 3.474336 10.554236 7.748352 48 H 6.090515 6.952432 4.187095 11.338877 6.994798 11 12 13 14 15 11 C 0.000000 12 C 2.526135 0.000000 13 C 3.391028 1.551714 0.000000 14 C 4.799092 2.544424 1.563222 0.000000 15 C 5.897828 3.918825 2.562556 1.535152 0.000000 16 C 5.462660 2.976853 2.526393 1.506939 2.481673 17 C 7.239227 4.809192 4.825266 3.916772 4.665012 18 C 6.686487 4.391023 4.274989 3.672853 4.350973 19 C 10.358505 8.947690 8.922362 8.919754 9.277949 20 C 7.391771 5.362232 5.284863 4.937154 5.489376 21 C 8.368565 6.395461 6.521925 6.142966 6.775342 22 C 9.240990 7.469335 7.586048 7.340185 7.892905 23 C 9.242381 7.658013 7.620100 7.538595 7.942923 24 C 8.367770 6.821664 6.596154 6.599913 6.886188 25 C 7.400085 5.630713 5.345060 5.240328 5.575324 26 C 3.313177 2.515602 1.525463 2.537329 2.997996 27 C 3.738926 3.583959 2.536365 3.621037 3.662658 28 C 4.396494 4.719064 3.806066 4.763655 4.651903 29 C 4.696329 5.076559 4.348409 5.118543 5.091855 30 C 4.359017 4.386287 3.844260 4.417085 4.634198 31 C 3.668920 3.103773 2.557281 3.122681 3.614922 32 H 3.131461 4.464036 5.221942 6.637959 7.639066 33 H 1.080374 2.860612 3.598098 4.874940 5.922513 34 H 4.402017 2.664051 1.930563 2.481865 3.077048 35 H 4.909900 2.738126 2.163832 1.091722 2.153310 36 H 8.162124 5.770334 5.884801 4.952558 5.661528 37 H 8.609071 6.547689 6.810601 6.305280 7.047594 38 H 10.072819 8.327291 8.545059 8.269007 8.869982 39 H 8.617780 7.278191 6.938104 7.076294 7.229281 40 H 6.859941 5.149682 4.633922 4.619292 4.804873 41 H 4.034858 3.830483 2.733434 3.865117 3.816601 42 H 5.526361 6.123513 5.431217 6.168416 6.054662 43 H 4.999479 5.062629 4.689744 5.088638 5.344960 44 H 2.720242 1.089659 2.184907 2.813065 4.225124 45 H 3.297624 1.089279 2.176736 2.737724 4.183441 46 H 6.079811 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710743 3.511995 2.171219 1.091845 48 H 5.884025 4.244480 2.834345 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737607 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027135 2.500932 3.716509 1.399115 22 C 5.973060 4.402201 3.771729 2.451989 2.418993 23 C 6.320148 5.196334 4.265706 1.433969 2.792207 24 C 5.542408 4.933606 3.763197 2.452123 2.418947 25 C 4.161040 3.753899 2.487159 3.717370 1.398334 26 C 3.869693 6.254450 5.761905 10.288422 6.767350 27 C 4.877299 7.243262 6.561713 10.530335 7.377814 28 C 6.126837 8.530624 7.910378 11.865964 8.755132 29 C 6.576017 8.989338 8.553934 12.910054 9.549225 30 C 5.870152 8.219095 7.962904 12.722842 9.093087 31 C 4.531461 6.861652 6.611899 11.479224 7.764551 32 H 6.785728 7.984652 7.082795 8.880412 7.163842 33 H 5.739849 7.647296 7.230531 11.274139 8.085514 34 H 2.440576 4.189892 3.175290 7.094584 3.780699 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597054 2.932779 37 H 4.820228 2.742030 2.723898 4.581610 2.158310 38 H 6.858795 5.066144 4.644137 2.672964 3.401452 39 H 6.184496 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686853 4.590147 2.148079 41 H 4.899746 7.145540 6.290544 9.775032 6.920305 42 H 7.639173 10.054607 9.629460 13.928014 10.619023 43 H 6.510931 8.775452 8.659523 13.611423 9.864672 44 H 3.387552 5.160650 5.010415 9.858803 6.122900 45 H 2.569594 3.956146 3.547217 8.105838 4.479174 46 H 2.769332 4.791461 4.198199 8.597405 5.102193 47 H 2.685130 4.464741 4.392200 9.447996 5.588156 48 H 3.436934 5.698750 5.407209 10.257785 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031833 9.070834 9.025836 7.925221 6.718577 27 C 8.702363 9.609280 9.365984 8.151928 7.069588 28 C 10.082466 10.990693 10.724894 9.489885 8.430602 29 C 10.839071 11.846251 11.706690 10.527061 9.387249 30 C 10.316609 11.422695 11.445184 10.360496 9.133002 31 C 8.963093 10.091953 10.173921 9.140491 7.882353 32 H 7.932065 8.370589 8.093659 7.335646 6.839903 33 H 9.088252 10.046398 10.106999 9.216745 8.168246 34 H 5.105105 5.995799 5.839289 4.726783 3.539094 35 H 6.797045 8.065451 8.393845 7.543032 6.170829 36 H 2.929235 4.246298 5.260326 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140579 1.082823 41 H 8.263767 9.056438 8.681533 7.414567 6.433125 42 H 11.915784 12.912226 12.744281 11.544223 10.425864 43 H 11.040893 12.199061 12.305121 11.267109 10.007125 44 H 7.076806 8.229012 8.539950 7.771943 6.543452 45 H 5.409924 6.503095 6.797949 6.086228 4.904908 46 H 6.455305 7.445015 7.325351 6.172324 4.940660 47 H 6.782596 7.941486 8.097287 7.135723 5.821667 48 H 7.837348 8.942431 8.944963 7.838040 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626300 5.613453 6.430365 7.190224 7.201208 33 H 3.165555 3.688756 4.093412 4.082932 3.606015 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037394 4.989144 5.046244 4.094210 36 H 7.308996 8.318916 9.601053 10.029755 9.215691 37 H 8.331547 9.142555 10.508424 11.151112 10.504493 38 H 10.046128 10.630325 12.013488 12.839014 12.368974 39 H 8.149180 8.191932 9.477356 10.607103 10.581919 40 H 5.904978 6.139346 7.478305 8.484641 8.322835 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144074 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987985 4.920360 4.975480 4.040180 45 H 3.461002 4.488553 5.708032 6.129183 5.423437 46 H 3.319640 3.649068 4.727848 5.433581 5.217389 47 H 4.007878 4.724288 5.633893 5.957082 5.405072 48 H 2.671972 3.194768 3.927388 4.236572 3.850392 31 32 33 34 35 31 C 0.000000 32 H 6.466814 0.000000 33 H 3.108923 4.161388 0.000000 34 H 4.434595 5.023628 4.981188 0.000000 35 H 2.827908 7.126649 4.780185 3.483850 0.000000 36 H 7.860918 8.795567 8.574457 5.230540 5.211480 37 H 9.129069 8.393197 9.261695 5.632894 6.806449 38 H 11.022806 9.123295 10.880938 7.018007 8.931543 39 H 9.437722 7.382153 9.493410 5.012817 8.081812 40 H 7.130754 6.479302 7.590635 2.756792 5.632943 41 H 3.363415 5.279267 4.251938 3.182751 4.521280 42 H 3.383811 7.968585 4.847279 6.933355 6.052421 43 H 2.132497 7.986993 4.103280 6.554116 4.562710 44 H 2.800017 5.158784 2.677941 3.644741 2.561287 45 H 4.098949 4.602366 3.784035 2.559299 3.028775 46 H 4.242226 7.415057 6.259013 2.653798 3.060115 47 H 4.428846 8.596130 6.840320 3.881972 2.514163 48 H 3.069510 7.887974 5.750347 3.754787 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708592 2.455974 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470216 0.000000 41 H 8.221489 8.815231 10.099845 7.351941 5.456919 42 H 11.091022 12.233368 13.910178 11.583257 9.503000 43 H 9.723188 11.144963 13.113468 11.541363 9.239337 44 H 6.056310 7.087375 9.032856 8.286812 6.107778 45 H 4.864614 5.513159 7.318934 6.656091 4.598710 46 H 5.799014 6.885490 8.468984 6.399595 4.061903 47 H 5.351704 6.963007 8.869600 7.555420 5.164440 48 H 6.691912 8.110871 9.929653 8.105694 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478754 5.974587 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490852 6.387300 6.050752 4.763295 4.411552 47 H 4.893556 6.870194 5.983269 4.909128 4.829104 48 H 3.557956 5.131635 4.544971 4.417821 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299099 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514105987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000013 -0.000021 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2789 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2789 368. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000147 0.000000729 0.000000206 2 9 0.000000278 0.000001113 0.000000675 3 9 -0.000000558 0.000000465 0.000000054 4 8 -0.000000277 0.000000100 -0.000000078 5 7 0.000000637 -0.000000345 0.000000316 6 7 0.000000608 -0.000000555 0.000000149 7 7 0.000001181 -0.000000806 0.000000191 8 7 0.000000064 -0.000000167 0.000000056 9 7 -0.000000473 -0.000002155 -0.000001086 10 6 0.000000904 -0.000000553 0.000000500 11 6 0.000001059 0.000000235 0.000000694 12 6 0.000000397 0.000000204 0.000000450 13 6 0.000000281 0.000000405 0.000000164 14 6 -0.000000256 0.000000406 0.000000161 15 6 -0.000000437 0.000000845 -0.000000081 16 6 -0.000000652 0.000000651 0.000000093 17 6 -0.000000100 0.000000235 0.000000102 18 6 -0.000000167 0.000000031 -0.000000402 19 6 -0.000000409 -0.000001681 -0.000001031 20 6 -0.000000186 -0.000000563 -0.000000236 21 6 -0.000000071 -0.000000658 -0.000000381 22 6 -0.000000028 -0.000001165 -0.000000541 23 6 -0.000000479 -0.000001310 -0.000000747 24 6 -0.000000489 -0.000001181 -0.000000702 25 6 -0.000000483 -0.000000780 -0.000000549 26 6 0.000000019 0.000000456 0.000000286 27 6 -0.000000228 0.000000398 0.000000029 28 6 0.000000053 0.000000520 -0.000000099 29 6 -0.000000089 0.000000946 0.000000471 30 6 0.000000162 0.000001142 0.000000463 31 6 0.000000149 0.000000936 0.000000486 32 1 0.000000954 -0.000001139 0.000000146 33 1 0.000000907 0.000000162 0.000000651 34 1 -0.000000164 -0.000000122 -0.000000185 35 1 -0.000000042 0.000000911 0.000000313 36 1 -0.000000022 0.000000219 0.000000068 37 1 0.000000041 -0.000000461 -0.000000191 38 1 -0.000000024 -0.000001231 -0.000000545 39 1 -0.000000670 -0.000001360 -0.000000914 40 1 -0.000000579 -0.000000592 -0.000000602 41 1 -0.000000253 0.000000066 -0.000000119 42 1 -0.000000044 0.000001100 0.000000402 43 1 0.000000295 0.000001419 0.000000723 44 1 0.000000680 0.000000481 0.000000672 45 1 0.000000628 -0.000000017 0.000000309 46 1 -0.000000832 0.000000567 -0.000000291 47 1 -0.000000798 0.000001044 -0.000000061 48 1 -0.000000636 0.000001058 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002155 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000064 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.27D-11 DEPred=-6.10D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.42947611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62433 0.37567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 -0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 -0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 -0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 -0.00000 0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 -0.00000 0.00000 -0.00000 0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 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0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 -0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.070874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926431 6.673676 2 9 0 -1.989190 10.819253 2.821687 3 9 0 2.367816 9.375964 -0.054682 4 8 0 1.084457 8.418379 4.470083 5 7 0 1.125828 11.197556 5.089225 6 7 0 2.143349 10.918538 5.935424 7 7 0 2.702019 12.623211 4.566714 8 7 0 -0.492367 7.381517 6.489989 9 7 0 3.769348 4.254687 11.990050 10 6 0 3.060307 11.796711 5.583438 11 6 0 1.480099 12.213168 4.284125 12 6 0 -0.101816 10.427956 5.115950 13 6 0 -0.055075 9.191355 4.179760 14 6 0 -1.351210 8.339296 4.373916 15 6 0 -1.369016 7.117976 3.443995 16 6 0 -1.478380 7.879590 5.803378 17 6 0 -2.193865 7.228651 8.034176 18 6 0 -0.874551 7.012712 7.765495 19 6 0 2.985409 4.722481 11.278577 20 6 0 0.121005 6.429783 8.682258 21 6 0 -0.114475 6.371316 10.060174 22 6 0 0.818216 5.810004 10.914140 23 6 0 2.013891 5.301817 10.397221 24 6 0 2.264410 5.361838 9.023740 25 6 0 1.322467 5.922327 8.177959 26 6 0 0.069884 9.649342 2.730046 27 6 0 1.179055 9.294861 1.966311 28 6 0 1.283544 9.734263 0.658469 29 6 0 0.320781 10.524759 0.057937 30 6 0 -0.791021 10.885642 0.808393 31 6 0 -0.892835 10.445728 2.114719 32 1 0 4.018895 11.848104 6.080591 33 1 0 0.824963 12.618484 3.526679 34 1 0 0.912618 7.973321 5.323016 35 1 0 -2.207694 8.974837 4.140721 36 1 0 -2.744132 7.002854 8.934785 37 1 0 -1.027564 6.782078 10.475295 38 1 0 0.628877 5.770787 11.980389 39 1 0 3.191678 4.967646 8.624572 40 1 0 1.511223 5.963494 7.112510 41 1 0 1.954043 8.677394 2.399044 42 1 0 0.441165 10.847256 -0.969012 43 1 0 -1.579467 11.502610 0.394522 44 1 0 -0.929762 11.081038 4.841460 45 1 0 -0.239957 10.104693 6.146943 46 1 0 -0.486918 6.499187 3.616898 47 1 0 -2.260025 6.514179 3.627460 48 1 0 -1.377304 7.427935 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917738 0.000000 3 F 8.714963 5.416649 0.000000 4 O 4.647801 4.234231 4.799738 0.000000 5 N 5.482045 3.871456 5.596473 2.847608 0.000000 6 N 5.977188 5.175239 6.189612 3.085331 1.352499 7 N 7.665675 5.320416 5.658057 4.506269 2.188582 8 N 2.551362 5.245469 7.415605 2.764323 4.375254 9 N 9.342020 12.661484 13.163106 9.005269 10.139675 10 C 7.254641 5.837817 6.174785 4.068989 2.084573 11 C 6.630343 4.014684 5.259565 3.819887 1.343563 12 C 4.117893 2.996487 5.825908 2.421319 1.449174 13 C 4.045197 2.869706 4.882108 1.407237 2.499300 14 C 2.847116 2.994431 5.875229 2.438847 3.849290 15 C 3.697773 3.804121 5.594924 2.960310 5.057074 16 C 1.734566 4.218178 7.165837 2.938725 4.277944 17 C 1.718386 6.332800 9.531501 4.986543 5.953596 18 C 2.540037 6.338250 8.789373 4.083302 5.355077 19 C 8.187407 11.551461 12.266992 7.976771 9.148372 20 C 3.984808 7.620149 9.490115 4.756593 6.054025 21 C 4.699681 8.700253 10.839742 6.072646 7.038557 22 C 6.072287 9.922797 11.637543 6.957038 7.940402 23 C 6.758193 10.190950 11.223467 6.760752 7.982682 24 C 6.291555 9.292037 9.926815 5.609860 7.129683 25 C 4.977350 7.977256 8.988702 4.476078 6.116125 26 C 5.273589 2.369995 3.620765 2.360584 3.012923 27 C 6.427571 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668801 29 C 7.835930 3.614001 2.350057 4.948441 5.139515 30 C 6.923995 2.343793 3.605867 4.797163 4.700757 31 C 5.610633 1.356952 4.059869 3.683418 3.672592 32 H 8.042944 6.912024 6.817559 4.792460 3.126637 33 H 6.810441 3.413752 5.071536 4.312567 2.133332 34 H 4.118741 4.772470 5.744967 0.977292 3.239723 35 H 2.847545 2.278040 6.220740 3.355054 4.117342 36 H 2.453638 7.246020 10.610098 6.049411 6.881892 37 H 4.423389 8.706389 11.363858 6.572722 7.289944 38 H 6.768910 10.780682 12.683223 7.976340 8.785495 39 H 7.115219 9.734278 9.769415 5.797216 7.455078 40 H 4.919304 7.364947 7.984194 3.631943 5.624732 41 H 6.569800 4.507247 2.584567 2.261077 3.778125 42 H 8.867533 4.502978 2.590885 5.991413 6.106858 43 H 7.360228 2.554600 4.506157 5.763608 5.426962 44 H 4.183799 2.295735 6.144388 3.359279 2.073744 45 H 3.538305 3.824623 6.766955 2.722056 2.044134 46 H 4.193663 4.642429 5.468625 2.623060 5.181058 47 H 3.433583 4.388198 6.570000 3.939740 5.961105 48 H 4.592880 3.472055 4.882126 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445792 6.432609 0.000000 9 N 9.149277 11.237318 7.628234 0.000000 10 C 1.317533 1.358382 5.739100 9.921166 0.000000 11 C 2.200627 1.319500 5.665802 11.311913 2.087752 12 C 2.439872 3.603095 3.364715 10.017406 3.477220 13 C 3.301301 4.419156 2.967137 9.999877 4.296952 14 C 4.615489 5.900658 2.476433 10.045379 5.733947 15 C 5.743535 6.938403 3.180573 10.374789 6.788717 16 C 4.729647 6.442594 1.300667 8.885578 5.999324 17 C 6.068892 8.068101 2.302819 7.749407 7.381030 18 C 5.264253 7.382530 1.381664 6.857067 6.567429 19 C 8.224929 10.370677 6.488141 1.157405 9.082122 20 C 5.637721 7.871334 2.467401 5.383580 6.859016 21 C 6.541297 8.786179 3.729548 4.825828 7.717209 22 C 7.255392 9.500439 4.874463 3.505107 8.323702 23 C 7.174395 9.384623 5.086545 2.591374 8.151757 24 C 6.358401 8.531361 4.254271 3.505655 7.340076 25 C 5.537593 7.736027 2.876126 4.827037 6.652820 26 C 4.023004 4.375543 4.426775 11.337373 4.657861 27 C 4.395458 4.489926 5.188276 11.514701 4.783511 28 C 5.476133 5.062852 6.534211 12.830032 5.627247 29 C 6.166172 5.513880 7.205032 13.913366 6.297145 30 C 5.907458 5.417144 6.681962 13.776646 6.201922 31 C 4.903035 4.865870 5.356562 12.553370 5.429963 32 H 2.098294 2.150995 6.361564 9.625173 1.081061 33 H 3.229553 2.145934 6.159740 12.257698 3.146797 34 H 3.250238 5.039388 1.919907 8.150981 4.393029 35 H 5.092201 6.131671 3.316636 10.936947 6.147865 36 H 6.943790 8.962645 3.345273 7.701460 8.240394 37 H 6.911976 9.107137 4.065516 5.629614 8.110948 38 H 8.082980 10.306125 5.830620 3.487293 9.118365 39 H 6.613896 8.678344 4.894426 3.488332 7.476756 40 H 5.132014 7.228479 2.532330 5.639995 6.226085 41 H 4.191007 4.563742 4.939641 10.716485 4.592856 42 H 7.111523 6.237768 8.277653 14.915632 7.120111 43 H 6.700903 6.082274 7.437736 14.683273 6.966983 44 H 3.266064 3.955201 4.073748 10.944544 4.121089 45 H 2.527297 4.182736 2.756280 9.189070 3.751294 46 H 5.641323 6.969587 3.005526 9.657290 6.671870 47 H 6.641895 7.926181 3.474329 10.554220 7.748350 48 H 6.090521 6.952422 4.187088 11.338862 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526137 0.000000 13 C 3.391019 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897818 3.918826 2.562556 1.535152 0.000000 16 C 5.462657 2.976853 2.526392 1.506938 2.481673 17 C 7.239220 4.809186 4.825262 3.916772 4.665017 18 C 6.686483 4.391025 4.274988 3.672851 4.350969 19 C 10.358509 8.947702 8.922364 8.919751 9.277935 20 C 7.391770 5.362238 5.284863 4.937153 5.489369 21 C 8.368551 6.395456 6.521919 6.142963 6.775338 22 C 9.240980 7.469334 7.586044 7.340182 7.892898 23 C 9.242383 7.658025 7.620102 7.538593 7.942911 24 C 8.367785 6.821686 6.596163 6.599912 6.886171 25 C 7.400100 5.630735 5.345069 5.240328 5.575309 26 C 3.313166 2.515603 1.525463 2.537329 2.997995 27 C 3.738905 3.583958 2.536365 3.621036 3.662656 28 C 4.396475 4.719064 3.806066 4.763655 4.651902 29 C 4.696319 5.076559 4.348409 5.118542 5.091854 30 C 4.359016 4.386288 3.844260 4.417085 4.634198 31 C 3.668921 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221945 6.637959 7.639066 33 H 1.080374 2.860614 3.598082 4.874935 5.922497 34 H 4.402004 2.664055 1.930563 2.481863 3.077042 35 H 4.909905 2.738129 2.163833 1.091722 2.153310 36 H 8.162116 5.770326 5.884796 4.952559 5.661534 37 H 8.609047 6.547672 6.810588 6.305276 7.047594 38 H 10.072801 8.327284 8.545051 8.269003 8.869978 39 H 8.617806 7.278222 6.938118 7.076294 7.229261 40 H 6.859968 5.149715 4.633940 4.619292 4.804852 41 H 4.034830 3.830482 2.733434 3.865116 3.816599 42 H 5.526351 6.123512 5.431217 6.168415 6.054662 43 H 4.999485 5.062629 4.689744 5.088638 5.344960 44 H 2.720252 1.089659 2.184909 2.813071 4.225129 45 H 3.297628 1.089279 2.176735 2.737725 4.183441 46 H 6.079797 4.222639 2.784074 2.169349 1.091280 47 H 6.848227 4.710745 3.511995 2.171219 1.091845 48 H 5.884014 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402202 3.771729 2.451988 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763197 2.452123 2.418947 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869692 6.254447 5.761903 10.288422 6.767349 27 C 4.877298 7.243259 6.561710 10.530331 7.377811 28 C 6.126836 8.530622 7.910375 11.865960 8.755129 29 C 6.576016 8.989336 8.553931 12.910052 9.549223 30 C 5.870151 8.219093 7.962903 12.722842 9.093087 31 C 4.531460 6.861649 6.611898 11.479226 7.764552 32 H 6.785719 7.984624 7.082777 8.880408 7.163827 33 H 5.739849 7.647297 7.230532 11.274143 8.085517 34 H 2.440575 4.189888 3.175287 7.094584 3.780697 35 H 2.120352 4.267124 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820226 2.742033 2.723898 4.581611 2.158310 38 H 6.858794 5.066146 4.644137 2.672963 3.401452 39 H 6.184497 5.870672 4.631904 2.673275 3.401500 40 H 3.784571 4.022160 2.686851 4.590147 2.148079 41 H 4.899745 7.145537 6.290541 9.775027 6.920301 42 H 7.639173 10.054605 9.629458 13.928011 10.619021 43 H 6.510930 8.775450 8.659523 13.611425 9.864672 44 H 3.387556 5.160647 5.010420 9.858818 6.122910 45 H 2.569594 3.956137 3.547219 8.105853 4.479183 46 H 2.769332 4.791464 4.198193 8.597387 5.102182 47 H 2.685132 4.464750 4.392198 9.447981 5.588149 48 H 3.436934 5.698754 5.407206 10.257771 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031826 9.070828 9.025836 7.925227 6.718584 27 C 8.702354 9.609271 9.365981 8.151931 7.069592 28 C 10.082457 10.990684 10.724891 9.489888 8.430606 29 C 10.839064 11.846245 11.706688 10.527064 9.387253 30 C 10.316604 11.422691 11.445184 10.360502 9.133008 31 C 8.963088 10.091950 10.173923 9.140498 7.882360 32 H 7.932026 8.370555 8.093652 7.335665 6.839920 33 H 9.088246 10.046394 10.107003 9.216757 8.168258 34 H 5.105097 5.995792 5.839288 4.726790 3.539103 35 H 6.797045 8.065452 8.393846 7.543034 6.170830 36 H 2.929238 4.246299 5.260325 5.271275 4.275225 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263757 9.056428 8.681528 7.414569 6.433128 42 H 11.915777 12.912219 12.744278 11.544225 10.425867 43 H 11.040889 12.199058 12.305123 11.267115 10.007131 44 H 7.076805 8.229015 8.539963 7.771966 6.543475 45 H 5.409920 6.503096 6.797964 6.086254 4.904934 46 H 6.455298 7.445004 7.325334 6.172302 4.940639 47 H 6.782596 7.941482 8.097273 7.135702 5.821647 48 H 7.837344 8.942424 8.944950 7.838023 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626312 5.613470 6.430387 7.190247 7.201229 33 H 3.165529 3.688713 4.093368 4.082899 3.605999 34 H 3.200429 3.617310 4.999650 5.880575 5.636117 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.308993 8.318914 9.601051 10.029752 9.215689 37 H 8.331535 9.142541 10.508410 11.151100 10.504483 38 H 10.046119 10.630313 12.013476 12.839005 12.368967 39 H 8.149191 8.191940 9.477363 10.607110 10.581929 40 H 5.904992 6.139357 7.478314 8.484650 8.322845 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739911 3.987984 4.920360 4.975479 4.040180 45 H 3.461002 4.488553 5.708031 6.129183 5.423437 46 H 3.319641 3.649068 4.727849 5.433582 5.217391 47 H 4.007877 4.724286 5.633891 5.957080 5.405071 48 H 2.671970 3.194764 3.927385 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466830 0.000000 33 H 3.108912 4.161388 0.000000 34 H 4.434594 5.023626 4.981170 0.000000 35 H 2.827907 7.126652 4.780190 3.483849 0.000000 36 H 7.860915 8.795533 8.574459 5.230535 5.211481 37 H 9.129058 8.393139 9.261682 5.632880 6.806447 38 H 11.022800 9.123246 10.880929 7.017997 8.931543 39 H 9.437733 7.382196 9.493428 5.012830 8.081814 40 H 7.130766 6.479344 7.590654 2.756813 5.632944 41 H 3.363415 5.279280 4.251891 3.182749 4.521279 42 H 3.383811 7.968611 4.847246 6.933354 6.052419 43 H 2.132497 7.987015 4.103275 6.554115 4.562709 44 H 2.800018 5.158783 2.677956 3.644745 2.561294 45 H 4.098949 4.602358 3.784043 2.559303 3.028777 46 H 4.242228 7.415055 6.258991 2.653791 3.060115 47 H 4.428845 8.596129 6.840310 3.881967 2.514162 48 H 3.069509 7.887977 5.750327 3.754781 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708596 2.455975 0.000000 39 H 6.282686 4.951701 4.298197 0.000000 40 H 4.744365 4.292301 4.950951 2.470217 0.000000 41 H 8.221486 8.815215 10.099831 7.351949 5.456931 42 H 11.091021 12.233356 13.910168 11.583264 9.503008 43 H 9.723186 11.144954 13.113462 11.541374 9.239347 44 H 6.056305 7.087363 9.032853 8.286843 6.107809 45 H 4.864603 5.513141 7.318928 6.656126 4.598748 46 H 5.799018 6.885487 8.468975 6.399569 4.061876 47 H 5.351715 6.963014 8.869600 7.555392 5.164411 48 H 6.691918 8.110870 9.929648 8.105674 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513878 0.000000 45 H 4.571385 7.186943 6.069498 1.770132 0.000000 46 H 3.490851 6.387301 6.050753 4.763299 4.411552 47 H 4.893554 6.870192 5.983268 4.909134 4.829105 48 H 3.557951 5.131633 4.544971 4.417825 4.745003 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517483441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000004 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1333 708. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000116 0.000000708 0.000000210 2 9 0.000000357 0.000001109 0.000000669 3 9 -0.000000400 0.000000405 -0.000000059 4 8 -0.000000155 -0.000000022 -0.000000070 5 7 0.000000738 -0.000000037 0.000000518 6 7 0.000000711 -0.000000736 -0.000000062 7 7 0.000000940 -0.000000314 0.000000574 8 7 -0.000000250 0.000000052 0.000000010 9 7 -0.000000600 -0.000002022 -0.000001238 10 6 0.000000948 -0.000000852 0.000000335 11 6 0.000000928 -0.000000275 0.000000473 12 6 0.000000535 0.000000224 0.000000392 13 6 0.000000060 0.000000343 0.000000149 14 6 -0.000000172 0.000000679 0.000000142 15 6 -0.000000588 0.000000840 -0.000000057 16 6 -0.000000073 0.000000418 0.000000185 17 6 -0.000000073 0.000000213 0.000000094 18 6 -0.000000019 -0.000000031 -0.000000365 19 6 -0.000000055 -0.000001988 -0.000000630 20 6 -0.000000243 -0.000000522 -0.000000321 21 6 -0.000000120 -0.000000685 -0.000000412 22 6 -0.000000339 -0.000001053 -0.000000465 23 6 -0.000000456 -0.000001275 -0.000000859 24 6 -0.000000458 -0.000001114 -0.000000957 25 6 -0.000000512 -0.000000700 -0.000000576 26 6 -0.000000018 0.000000548 0.000000244 27 6 -0.000000174 0.000000359 0.000000049 28 6 -0.000000138 0.000000567 0.000000064 29 6 -0.000000059 0.000000964 0.000000361 30 6 0.000000153 0.000001137 0.000000551 31 6 0.000000171 0.000000947 0.000000465 32 1 0.000001028 -0.000001142 0.000000172 33 1 0.000000913 0.000000251 0.000000694 34 1 -0.000000176 -0.000000134 -0.000000162 35 1 -0.000000034 0.000000943 0.000000338 36 1 -0.000000060 0.000000227 0.000000084 37 1 0.000000054 -0.000000544 -0.000000159 38 1 -0.000000048 -0.000001282 -0.000000486 39 1 -0.000000595 -0.000001331 -0.000000914 40 1 -0.000000521 -0.000000584 -0.000000547 41 1 -0.000000294 0.000000074 -0.000000152 42 1 -0.000000052 0.000001101 0.000000399 43 1 0.000000290 0.000001435 0.000000737 44 1 0.000000633 0.000000471 0.000000589 45 1 0.000000524 0.000000012 0.000000334 46 1 -0.000000772 0.000000553 -0.000000269 47 1 -0.000000774 0.000001041 -0.000000066 48 1 -0.000000640 0.000001023 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000081 Search for a local minimum. Step number 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= -5.91D-12 DEPred=-2.07D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.51846387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37288 0.62712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 -0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53897 -0.00000 -0.00000 0.00000 -0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 0.00000 0.00000 0.00000 0.00000 2.49349 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18718 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95406 -0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 -0.00000 -0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61627 R41 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63155 0.00000 0.00000 0.00000 0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 0.00000 -0.00000 2.63187 R45 2.61469 0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 -0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 0.00000 -0.00000 0.00000 -0.00000 2.12463 A11 2.15216 0.00000 -0.00000 -0.00000 -0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A13 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85718 0.00000 0.00000 -0.00000 0.00000 1.85719 A18 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86988 0.00000 -0.00000 -0.00000 -0.00000 1.86988 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90809 0.00000 -0.00000 0.00000 -0.00000 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92385 0.00000 -0.00000 0.00000 -0.00000 1.92385 A34 1.92584 -0.00000 0.00000 -0.00000 0.00000 1.92584 A35 1.93359 -0.00000 0.00000 -0.00000 0.00000 1.93359 A36 1.89593 0.00000 0.00000 0.00000 0.00000 1.89593 A37 1.89559 0.00000 -0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14203 -0.00000 -0.00000 -0.00000 -0.00000 2.14203 A41 2.15747 0.00000 0.00000 -0.00000 0.00000 2.15747 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10939 0.00000 -0.00000 0.00000 -0.00000 2.10939 A44 2.24537 0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.747555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978085 7.926418 6.673671 2 9 0 -1.989184 10.819261 2.821694 3 9 0 2.367810 9.375959 -0.054688 4 8 0 1.084457 8.418370 4.470078 5 7 0 1.125835 11.197551 5.089223 6 7 0 2.143367 10.918524 5.935406 7 7 0 2.702017 12.623216 4.566711 8 7 0 -0.492367 7.381518 6.489990 9 7 0 3.769348 4.254702 11.990060 10 6 0 3.060319 11.796703 5.583420 11 6 0 1.480095 12.213175 4.284132 12 6 0 -0.101808 10.427950 5.115952 13 6 0 -0.055073 9.191352 4.179759 14 6 0 -1.351210 8.339297 4.373916 15 6 0 -1.369023 7.117979 3.443993 16 6 0 -1.478380 7.879588 5.803377 17 6 0 -2.193869 7.228639 8.034171 18 6 0 -0.874553 7.012708 7.765494 19 6 0 2.985409 4.722493 11.278585 20 6 0 0.121003 6.429782 8.682259 21 6 0 -0.114485 6.371303 10.060174 22 6 0 0.818206 5.809995 10.914142 23 6 0 2.013890 5.301824 10.397226 24 6 0 2.264418 5.361858 9.023748 25 6 0 1.322473 5.922342 8.177965 26 6 0 0.069885 9.649342 2.730046 27 6 0 1.179053 9.294858 1.966308 28 6 0 1.283540 9.734261 0.658467 29 6 0 0.320779 10.524762 0.057938 30 6 0 -0.791019 10.885648 0.808398 31 6 0 -0.892832 10.445732 2.114723 32 1 0 4.018913 11.848091 6.080562 33 1 0 0.824949 12.618500 3.526699 34 1 0 0.912619 7.973315 5.323013 35 1 0 -2.207693 8.974842 4.140724 36 1 0 -2.744137 7.002838 8.934778 37 1 0 -1.027581 6.782053 10.475291 38 1 0 0.628860 5.770769 11.980389 39 1 0 3.191692 4.967678 8.624582 40 1 0 1.511237 5.963519 7.112517 41 1 0 1.954039 8.677386 2.399039 42 1 0 0.441162 10.847260 -0.969011 43 1 0 -1.579464 11.502620 0.394529 44 1 0 -0.929755 11.081033 4.841468 45 1 0 -0.239944 10.104685 6.146946 46 1 0 -0.486927 6.499187 3.616893 47 1 0 -2.260034 6.514185 3.627458 48 1 0 -1.377312 7.427941 2.397747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917742 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647804 4.234231 4.799737 0.000000 5 N 5.482057 3.871451 5.596473 2.847613 0.000000 6 N 5.977207 5.175232 6.189596 3.085327 1.352499 7 N 7.665687 5.320405 5.658065 4.506281 2.188582 8 N 2.551362 5.245468 7.415606 2.764323 4.375253 9 N 9.342021 12.661479 13.163112 9.005270 10.139668 10 C 7.254659 5.837808 6.174774 4.068992 2.084573 11 C 6.630350 4.014674 5.259580 3.819902 1.343563 12 C 4.117903 2.996487 5.825909 2.421320 1.449174 13 C 4.045201 2.869706 4.882108 1.407237 2.499300 14 C 2.847115 2.994432 5.875228 2.438847 3.849290 15 C 3.697766 3.804122 5.594923 2.960310 5.057075 16 C 1.734566 4.218178 7.165837 2.938725 4.277947 17 C 1.718386 6.332801 9.531502 4.986546 5.953605 18 C 2.540037 6.338249 8.789375 4.083304 5.355081 19 C 8.187407 11.551457 12.266998 7.976772 9.148366 20 C 3.984808 7.620147 9.490118 4.756595 6.054025 21 C 4.699680 8.700253 10.839749 6.072653 7.038566 22 C 6.072287 9.922796 11.637551 6.957044 7.940408 23 C 6.758193 10.190946 11.223473 6.760753 7.982677 24 C 6.291555 9.292031 9.926817 5.609856 7.129668 25 C 4.977351 7.977250 8.988702 4.476073 6.116111 26 C 5.273591 2.369995 3.620765 2.360584 3.012921 27 C 6.427572 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668799 29 C 7.835931 3.614001 2.350057 4.948441 5.139512 30 C 6.923996 2.343793 3.605867 4.797163 4.700753 31 C 5.610635 1.356952 4.059869 3.683418 3.672587 32 H 8.042965 6.912014 6.817541 4.792460 3.126637 33 H 6.810442 3.413742 5.071570 4.312586 2.133332 34 H 4.118744 4.772469 5.744968 0.977292 3.239725 35 H 2.847545 2.278040 6.220740 3.355054 4.117340 36 H 2.453638 7.246022 10.610099 6.049414 6.881904 37 H 4.423387 8.706392 11.363867 6.572733 7.289962 38 H 6.768909 10.780682 12.683233 7.976348 8.785506 39 H 7.115220 9.734270 9.769414 5.797208 7.455055 40 H 4.919306 7.364939 7.984190 3.631930 5.624709 41 H 6.569801 4.507247 2.584567 2.261077 3.778127 42 H 8.867533 4.502978 2.590885 5.991413 6.106854 43 H 7.360230 2.554600 4.506157 5.763608 5.426956 44 H 4.183804 2.295735 6.144392 3.359279 2.073743 45 H 3.538319 3.824624 6.766955 2.722055 2.044135 46 H 4.193656 4.642430 5.468623 2.623059 5.181060 47 H 3.433571 4.388199 6.569999 3.939739 5.961105 48 H 4.592873 3.472056 4.882125 3.366870 5.264955 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445793 6.432612 0.000000 9 N 9.149272 11.237319 7.628235 0.000000 10 C 1.317533 1.358382 5.739104 9.921166 0.000000 11 C 2.200627 1.319500 5.665803 11.311910 2.087752 12 C 2.439872 3.603095 3.364709 10.017395 3.477220 13 C 3.301296 4.419160 2.967135 9.999875 4.296951 14 C 4.615489 5.900660 2.476434 10.045381 5.733948 15 C 5.743533 6.938408 3.180578 10.374800 6.788718 16 C 4.729653 6.442599 1.300666 8.885578 5.999331 17 C 6.068911 8.068113 2.302819 7.749407 7.381049 18 C 5.264263 7.382538 1.381664 6.857068 6.567441 19 C 8.224925 10.370679 6.488142 1.157405 9.082123 20 C 5.637727 7.871340 2.467401 5.383580 6.859025 21 C 6.541316 8.786196 3.729549 4.825828 7.717232 22 C 7.255407 9.500453 4.874464 3.505107 8.323721 23 C 7.174393 9.384626 5.086545 2.591374 8.151760 24 C 6.358384 8.531354 4.254271 3.505655 7.340065 25 C 5.537577 7.736020 2.876125 4.827037 6.652810 26 C 4.022994 4.375544 4.426774 11.337373 4.657854 27 C 4.395444 4.489932 5.188277 11.514704 4.783503 28 C 5.476118 5.062856 6.534211 12.830036 5.627236 29 C 6.166158 5.513877 7.205032 13.913368 6.297132 30 C 5.907446 5.417136 6.681962 13.776646 6.201909 31 C 4.903025 4.865863 5.356561 12.553368 5.429953 32 H 2.098294 2.150995 6.361569 9.625176 1.081061 33 H 3.229553 2.145934 6.159740 12.257694 3.146797 34 H 3.250234 5.039397 1.919908 8.150981 4.393031 35 H 5.092200 6.131668 3.316636 10.936947 6.147863 36 H 6.943813 8.962659 3.345274 7.701460 8.240416 37 H 6.912008 9.107162 4.065518 5.629614 8.110983 38 H 8.083002 10.306145 5.830621 3.487294 9.118392 39 H 6.613865 8.678327 4.894425 3.488332 7.476731 40 H 5.131983 7.228461 2.532329 5.639995 6.226061 41 H 4.190994 4.563754 4.939642 10.716490 4.592851 42 H 7.111508 6.237764 8.277653 14.915635 7.120097 43 H 6.700892 6.082263 7.437736 14.683271 6.966969 44 H 3.266067 3.955198 4.073739 10.944530 4.121089 45 H 2.527302 4.182736 2.756272 9.189054 3.751297 46 H 5.641320 6.969595 3.005533 9.657304 6.671871 47 H 6.641894 7.926185 3.474334 10.554232 7.748351 48 H 6.090516 6.952426 4.187092 11.338872 6.994796 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391025 1.551714 0.000000 14 C 4.799091 2.544425 1.563223 0.000000 15 C 5.897824 3.918826 2.562556 1.535152 0.000000 16 C 5.462660 2.976854 2.526393 1.506939 2.481673 17 C 7.239226 4.809191 4.825265 3.916772 4.665014 18 C 6.686487 4.391024 4.274989 3.672852 4.350971 19 C 10.358507 8.947692 8.922363 8.919753 9.277945 20 C 7.391771 5.362233 5.284863 4.937153 5.489374 21 C 8.368561 6.395457 6.521923 6.142965 6.775340 22 C 9.240987 7.469333 7.586046 7.340183 7.892903 23 C 9.242382 7.658015 7.620100 7.538594 7.942919 24 C 8.367775 6.821670 6.596157 6.599913 6.886183 25 C 7.400091 5.630719 5.345063 5.240328 5.575319 26 C 3.313173 2.515603 1.525463 2.537329 2.997995 27 C 3.738918 3.583959 2.536365 3.621036 3.662655 28 C 4.396487 4.719065 3.806066 4.763654 4.651901 29 C 4.696325 5.076560 4.348409 5.118542 5.091853 30 C 4.359015 4.386288 3.844260 4.417085 4.634197 31 C 3.668919 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221942 6.637959 7.639065 33 H 1.080374 2.860613 3.598092 4.874938 5.922507 34 H 4.402012 2.664052 1.930563 2.481865 3.077045 35 H 4.909902 2.738128 2.163833 1.091722 2.153310 36 H 8.162123 5.770332 5.884799 4.952558 5.661530 37 H 8.609063 6.547682 6.810595 6.305277 7.047594 38 H 10.072813 8.327287 8.545055 8.269005 8.869981 39 H 8.617789 7.278200 6.938109 7.076294 7.229276 40 H 6.859951 5.149693 4.633929 4.619292 4.804866 41 H 4.034848 3.830483 2.733434 3.865116 3.816599 42 H 5.526356 6.123513 5.431217 6.168415 6.054661 43 H 4.999479 5.062630 4.689744 5.088638 5.344960 44 H 2.720247 1.089659 2.184908 2.813068 4.225127 45 H 3.297626 1.089279 2.176735 2.737726 4.183442 46 H 6.079806 4.222639 2.784074 2.169349 1.091280 47 H 6.848230 4.710744 3.511995 2.171219 1.091845 48 H 5.884020 4.244480 2.834344 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027136 2.500932 3.716509 1.399115 22 C 5.973059 4.402201 3.771728 2.451989 2.418993 23 C 6.320148 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933605 3.763197 2.452123 2.418947 25 C 4.161041 3.753898 2.487158 3.717370 1.398334 26 C 3.869692 6.254448 5.761904 10.288422 6.767349 27 C 4.877298 7.243260 6.561712 10.530334 7.377813 28 C 6.126836 8.530623 7.910377 11.865964 8.755131 29 C 6.576016 8.989337 8.553932 12.910054 9.549224 30 C 5.870151 8.219094 7.962903 12.722842 9.093086 31 C 4.531460 6.861651 6.611898 11.479224 7.764551 32 H 6.785727 7.984647 7.082792 8.880412 7.163840 33 H 5.739849 7.647297 7.230532 11.274140 8.085516 34 H 2.440576 4.189891 3.175290 7.094585 3.780699 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597053 2.932778 37 H 4.820227 2.742031 2.723898 4.581611 2.158310 38 H 6.858794 5.066144 4.644137 2.672963 3.401452 39 H 6.184496 5.870673 4.631904 2.673275 3.401501 40 H 3.784571 4.022162 2.686852 4.590147 2.148079 41 H 4.899745 7.145539 6.290543 9.775031 6.920304 42 H 7.639173 10.054605 9.629458 13.928014 10.619022 43 H 6.510930 8.775451 8.659523 13.611424 9.864672 44 H 3.387553 5.160647 5.010414 9.858804 6.122901 45 H 2.569595 3.956145 3.547217 8.105839 4.479175 46 H 2.769332 4.791461 4.198196 8.597400 5.102189 47 H 2.685131 4.464744 4.392200 9.447993 5.588155 48 H 3.436934 5.698751 5.407208 10.257781 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397431 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031830 9.070832 9.025836 7.925224 6.718580 27 C 8.702360 9.609277 9.365984 8.151930 7.069590 28 C 10.082463 10.990690 10.724894 9.489887 8.430604 29 C 10.839068 11.846249 11.706689 10.527063 9.387251 30 C 10.316606 11.422693 11.445184 10.360498 9.133004 31 C 8.963090 10.091951 10.173922 9.140494 7.882356 32 H 7.932055 8.370581 8.093659 7.335654 6.839911 33 H 9.088250 10.046397 10.107000 9.216749 8.168251 34 H 5.105103 5.995797 5.839289 4.726786 3.539098 35 H 6.797044 8.065451 8.393845 7.543033 6.170829 36 H 2.929236 4.246298 5.260325 5.271276 4.275226 37 H 1.083874 2.131764 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263764 9.056435 8.681532 7.414569 6.433127 42 H 11.915781 12.912223 12.744280 11.544225 10.425866 43 H 11.040890 12.199059 12.305121 11.267112 10.007128 44 H 7.076801 8.229009 8.539950 7.771948 6.543458 45 H 5.409920 6.503092 6.797950 6.086233 4.904914 46 H 6.455303 7.445012 7.325345 6.172317 4.940653 47 H 6.782597 7.941486 8.097284 7.135717 5.821662 48 H 7.837347 8.942429 8.944959 7.838034 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626302 5.613457 6.430370 7.190229 7.201213 33 H 3.165545 3.688741 4.093397 4.082919 3.606008 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037393 4.989143 5.046243 4.094209 36 H 7.308995 8.318915 9.601052 10.029753 9.215690 37 H 8.331542 9.142549 10.508418 11.151107 10.504488 38 H 10.046124 10.630321 12.013484 12.839011 12.368970 39 H 8.149184 8.191936 9.477360 10.607107 10.581923 40 H 5.904984 6.139351 7.478309 8.484645 8.322839 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739913 3.987987 4.920363 4.975483 4.040183 45 H 3.461002 4.488552 5.708031 6.129183 5.423438 46 H 3.319640 3.649067 4.727848 5.433581 5.217390 47 H 4.007877 4.724286 5.633890 5.957079 5.405071 48 H 2.671970 3.194764 3.927384 4.236569 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466818 0.000000 33 H 3.108917 4.161388 0.000000 34 H 4.434594 5.023627 4.981182 0.000000 35 H 2.827907 7.126651 4.780187 3.483850 0.000000 36 H 7.860917 8.795560 8.574459 5.230539 5.211480 37 H 9.129064 8.393181 9.261690 5.632890 6.806447 38 H 11.022803 9.123281 10.880934 7.018004 8.931543 39 H 9.437727 7.382168 9.493416 5.012822 8.081813 40 H 7.130759 6.479318 7.590642 2.756800 5.632944 41 H 3.363415 5.279270 4.251922 3.182750 4.521279 42 H 3.383811 7.968591 4.847266 6.933354 6.052419 43 H 2.132497 7.986998 4.103276 6.554115 4.562709 44 H 2.800019 5.158784 2.677948 3.644742 2.561290 45 H 4.098950 4.602363 3.784039 2.559298 3.028779 46 H 4.242227 7.415055 6.259005 2.653796 3.060115 47 H 4.428845 8.596130 6.840316 3.881970 2.514162 48 H 3.069510 7.887972 5.750338 3.754784 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708593 2.455975 0.000000 39 H 6.282688 4.951701 4.298197 0.000000 40 H 4.744368 4.292301 4.950951 2.470217 0.000000 41 H 8.221488 8.815225 10.099841 7.351946 5.456924 42 H 11.091021 12.233362 13.910174 11.583261 9.503004 43 H 9.723187 11.144958 13.113465 11.541368 9.239342 44 H 6.056307 7.087367 9.032850 8.286821 6.107787 45 H 4.864612 5.513151 7.318928 6.656099 4.598720 46 H 5.799015 6.885488 8.468981 6.399587 4.061894 47 H 5.351708 6.963010 8.869601 7.555412 5.164431 48 H 6.691913 8.110870 9.929651 8.105688 5.719904 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478755 5.974590 4.513881 0.000000 45 H 4.571384 7.186944 6.069500 1.770132 0.000000 46 H 3.490850 6.387300 6.050753 4.763297 4.411552 47 H 4.893553 6.870191 5.983267 4.909130 4.829106 48 H 3.557951 5.131632 4.544971 4.417824 4.745004 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515523330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000003 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3147 1483. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 0.000000131 0.000000688 0.000000220 2 9 0.000000311 0.000001103 0.000000676 3 9 -0.000000441 0.000000433 -0.000000025 4 8 -0.000000187 0.000000010 -0.000000047 5 7 0.000000618 -0.000000174 0.000000478 6 7 0.000000758 -0.000000566 0.000000183 7 7 0.000001013 -0.000000508 0.000000565 8 7 -0.000000094 -0.000000048 -0.000000083 9 7 -0.000000469 -0.000002122 -0.000001119 10 6 0.000000907 -0.000000785 0.000000296 11 6 0.000001062 -0.000000117 0.000000357 12 6 0.000000455 0.000000160 0.000000404 13 6 0.000000147 0.000000410 0.000000126 14 6 -0.000000197 0.000000570 0.000000181 15 6 -0.000000548 0.000000839 -0.000000065 16 6 -0.000000453 0.000000603 -0.000000012 17 6 -0.000000101 0.000000257 0.000000088 18 6 -0.000000205 -0.000000059 -0.000000129 19 6 -0.000000436 -0.000001738 -0.000000987 20 6 -0.000000215 -0.000000522 -0.000000306 21 6 -0.000000074 -0.000000675 -0.000000329 22 6 -0.000000086 -0.000001124 -0.000000546 23 6 -0.000000403 -0.000001324 -0.000000756 24 6 -0.000000490 -0.000001182 -0.000000718 25 6 -0.000000437 -0.000000778 -0.000000558 26 6 0.000000002 0.000000520 0.000000236 27 6 -0.000000212 0.000000394 0.000000051 28 6 -0.000000078 0.000000544 0.000000046 29 6 -0.000000057 0.000000955 0.000000381 30 6 0.000000138 0.000001138 0.000000517 31 6 0.000000219 0.000000919 0.000000498 32 1 0.000000969 -0.000001133 0.000000175 33 1 0.000000900 0.000000204 0.000000638 34 1 -0.000000157 -0.000000131 -0.000000180 35 1 -0.000000028 0.000000928 0.000000339 36 1 -0.000000020 0.000000238 0.000000056 37 1 0.000000054 -0.000000487 -0.000000170 38 1 -0.000000041 -0.000001232 -0.000000533 39 1 -0.000000655 -0.000001356 -0.000000928 40 1 -0.000000550 -0.000000608 -0.000000602 41 1 -0.000000287 0.000000089 -0.000000145 42 1 -0.000000053 0.000001104 0.000000393 43 1 0.000000278 0.000001427 0.000000728 44 1 0.000000650 0.000000477 0.000000602 45 1 0.000000559 0.000000021 0.000000336 46 1 -0.000000788 0.000000557 -0.000000277 47 1 -0.000000771 0.000001047 -0.000000065 48 1 -0.000000638 0.000001029 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000033 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= -2.14D-11 DEPred=-2.75D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.82448036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818147D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 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-0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 0.00000 0.00000 2.61191 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 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=-7.573700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926434 6.673677 2 9 0 -1.989192 10.819251 2.821686 3 9 0 2.367815 9.375965 -0.054682 4 8 0 1.084457 8.418383 4.470085 5 7 0 1.125826 11.197556 5.089227 6 7 0 2.143342 10.918540 5.935433 7 7 0 2.702022 12.623208 4.566720 8 7 0 -0.492368 7.381516 6.489988 9 7 0 3.769349 4.254685 11.990047 10 6 0 3.060303 11.796711 5.583450 11 6 0 1.480104 12.213164 4.284124 12 6 0 -0.101819 10.427958 5.115949 13 6 0 -0.055076 9.191357 4.179760 14 6 0 -1.351210 8.339295 4.373915 15 6 0 -1.369012 7.117974 3.443996 16 6 0 -1.478380 7.879591 5.803377 17 6 0 -2.193864 7.228654 8.034176 18 6 0 -0.874551 7.012713 7.765494 19 6 0 2.985410 4.722480 11.278574 20 6 0 0.121005 6.429783 8.682257 21 6 0 -0.114471 6.371321 10.060174 22 6 0 0.818219 5.810008 10.914139 23 6 0 2.013891 5.301816 10.397218 24 6 0 2.264408 5.361833 9.023737 25 6 0 1.322464 5.922322 8.177957 26 6 0 0.069883 9.649343 2.730045 27 6 0 1.179054 9.294862 1.966311 28 6 0 1.283543 9.734263 0.658468 29 6 0 0.320779 10.524757 0.057936 30 6 0 -0.791023 10.885640 0.808392 31 6 0 -0.892837 10.445727 2.114718 32 1 0 4.018888 11.848105 6.080609 33 1 0 0.824974 12.618477 3.526672 34 1 0 0.912618 7.973324 5.323017 35 1 0 -2.207695 8.974835 4.140718 36 1 0 -2.744130 7.002858 8.934786 37 1 0 -1.027558 6.782088 10.475295 38 1 0 0.628883 5.770796 11.980389 39 1 0 3.191674 4.967637 8.624567 40 1 0 1.511218 5.963486 7.112507 41 1 0 1.954043 8.677396 2.399045 42 1 0 0.441162 10.847254 -0.969014 43 1 0 -1.579470 11.502607 0.394520 44 1 0 -0.929764 11.081041 4.841458 45 1 0 -0.239961 10.104695 6.146942 46 1 0 -0.486914 6.499187 3.616900 47 1 0 -2.260021 6.514177 3.627459 48 1 0 -1.377299 7.427934 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917736 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647800 4.234231 4.799738 0.000000 5 N 5.482041 3.871459 5.596476 2.847605 0.000000 6 N 5.977179 5.175241 6.189621 3.085331 1.352499 7 N 7.665671 5.320422 5.658060 4.506263 2.188582 8 N 2.551362 5.245469 7.415604 2.764323 4.375254 9 N 9.342020 12.661484 13.163104 9.005268 10.139674 10 C 7.254634 5.837822 6.174795 4.068987 2.084573 11 C 6.630341 4.014690 5.259560 3.819880 1.343563 12 C 4.117891 2.996487 5.825908 2.421318 1.449174 13 C 4.045196 2.869705 4.882108 1.407236 2.499299 14 C 2.847116 2.994431 5.875228 2.438848 3.849290 15 C 3.697776 3.804122 5.594922 2.960310 5.057073 16 C 1.734565 4.218177 7.165837 2.938725 4.277943 17 C 1.718386 6.332799 9.531500 4.986542 5.953592 18 C 2.540037 6.338249 8.789372 4.083301 5.355075 19 C 8.187407 11.551461 12.266990 7.976769 9.148370 20 C 3.984808 7.620149 9.490114 4.756592 6.054023 21 C 4.699681 8.700252 10.839739 6.072643 7.038551 22 C 6.072287 9.922796 11.637540 6.957035 7.940396 23 C 6.758192 10.190950 11.223465 6.760751 7.982680 24 C 6.291554 9.292038 9.926815 5.609860 7.129685 25 C 4.977350 7.977257 8.988701 4.476079 6.116127 26 C 5.273588 2.369995 3.620765 2.360585 3.012925 27 C 6.427570 3.618454 2.346091 2.654439 3.657278 28 C 7.590284 4.070320 1.346332 4.037276 4.668803 29 C 7.835929 3.614001 2.350057 4.948442 5.139519 30 C 6.923993 2.343793 3.605867 4.797164 4.700761 31 C 5.610631 1.356952 4.059869 3.683418 3.672594 32 H 8.042935 6.912029 6.817574 4.792459 3.126637 33 H 6.810443 3.413759 5.071523 4.312557 2.133332 34 H 4.118739 4.772469 5.744967 0.977292 3.239721 35 H 2.847546 2.278039 6.220738 3.355054 4.117344 36 H 2.453638 7.246019 10.610097 6.049409 6.881888 37 H 4.423389 8.706386 11.363854 6.572718 7.289935 38 H 6.768911 10.780680 12.683220 7.976336 8.785488 39 H 7.115218 9.734280 9.769415 5.797218 7.455083 40 H 4.919303 7.364949 7.984195 3.631947 5.624738 41 H 6.569799 4.507247 2.584567 2.261077 3.778125 42 H 8.867532 4.502978 2.590885 5.991413 6.106861 43 H 7.360227 2.554600 4.506157 5.763608 5.426966 44 H 4.183799 2.295735 6.144388 3.359279 2.073744 45 H 3.538300 3.824621 6.766956 2.722055 2.044133 46 H 4.193665 4.642430 5.468624 2.623060 5.181056 47 H 3.433587 4.388198 6.569997 3.939740 5.961104 48 H 4.592882 3.472056 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445789 6.432606 0.000000 9 N 9.149274 11.237310 7.628234 0.000000 10 C 1.317533 1.358382 5.739096 9.921159 0.000000 11 C 2.200627 1.319500 5.665801 11.311909 2.087753 12 C 2.439871 3.603095 3.364717 10.017408 3.477219 13 C 3.301302 4.419155 2.967137 9.999877 4.296953 14 C 4.615489 5.900658 2.476432 10.045379 5.733947 15 C 5.743535 6.938402 3.180571 10.374785 6.788717 16 C 4.729643 6.442592 1.300667 8.885578 5.999321 17 C 6.068883 8.068095 2.302819 7.749407 7.381021 18 C 5.264246 7.382525 1.381664 6.857067 6.567422 19 C 8.224925 10.370670 6.488141 1.157405 9.082114 20 C 5.637715 7.871328 2.467401 5.383580 6.859008 21 C 6.541285 8.786169 3.729548 4.825828 7.717196 22 C 7.255382 9.500428 4.874463 3.505107 8.323689 23 C 7.174390 9.384615 5.086544 2.591374 8.151748 24 C 6.358402 8.531358 4.254271 3.505655 7.340074 25 C 5.537594 7.736025 2.876126 4.827037 6.652819 26 C 4.023009 4.375546 4.426775 11.337372 4.657866 27 C 4.395465 4.489927 5.188275 11.514699 4.783518 28 C 5.476141 5.062856 6.534210 12.830030 5.627257 29 C 6.166180 5.513887 7.205031 13.913365 6.297156 30 C 5.907464 5.417152 6.681962 13.776646 6.201931 31 C 4.903040 4.865875 5.356562 12.553370 5.429970 32 H 2.098294 2.150995 6.361559 9.625163 1.081061 33 H 3.229553 2.145934 6.159739 12.257695 3.146797 34 H 3.250236 5.039382 1.919907 8.150980 4.393025 35 H 5.092201 6.131674 3.316637 10.936948 6.147867 36 H 6.943779 8.962639 3.345273 7.701460 8.240384 37 H 6.911960 9.107124 4.065515 5.629614 8.110931 38 H 8.082966 10.306112 5.830619 3.487293 9.118349 39 H 6.613902 8.678344 4.894426 3.488332 7.476758 40 H 5.132021 7.228481 2.532330 5.639996 6.226090 41 H 4.191015 4.563740 4.939640 10.716484 4.592862 42 H 7.111532 6.237775 8.277652 14.915631 7.120123 43 H 6.700909 6.082283 7.437736 14.683272 6.966993 44 H 3.266063 3.955203 4.073751 10.944548 4.121089 45 H 2.527294 4.182735 2.756282 9.189073 3.751291 46 H 5.641323 6.969583 3.005523 9.657285 6.671868 47 H 6.641894 7.926180 3.474327 10.554216 7.748349 48 H 6.090522 6.952422 4.187085 11.338857 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526138 0.000000 13 C 3.391016 1.551714 0.000000 14 C 4.799089 2.544426 1.563223 0.000000 15 C 5.897816 3.918826 2.562556 1.535152 0.000000 16 C 5.462656 2.976853 2.526392 1.506938 2.481673 17 C 7.239218 4.809184 4.825261 3.916772 4.665018 18 C 6.686481 4.391025 4.274988 3.672851 4.350968 19 C 10.358505 8.947704 8.922364 8.919750 9.277931 20 C 7.391767 5.362239 5.284863 4.937152 5.489367 21 C 8.368545 6.395454 6.521917 6.142963 6.775336 22 C 9.240974 7.469333 7.586042 7.340181 7.892896 23 C 9.242379 7.658026 7.620101 7.538592 7.942907 24 C 8.367784 6.821691 6.596164 6.599911 6.886167 25 C 7.400100 5.630740 5.345071 5.240327 5.575304 26 C 3.313165 2.515603 1.525463 2.537329 2.997995 27 C 3.738900 3.583959 2.536365 3.621036 3.662654 28 C 4.396472 4.719065 3.806066 4.763654 4.651900 29 C 4.696320 5.076559 4.348408 5.118541 5.091853 30 C 4.359020 4.386288 3.844260 4.417084 4.634197 31 C 3.668924 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464035 5.221946 6.637959 7.639066 33 H 1.080374 2.860615 3.598078 4.874935 5.922494 34 H 4.401998 2.664055 1.930563 2.481863 3.077040 35 H 4.909908 2.738130 2.163833 1.091722 2.153310 36 H 8.162114 5.770324 5.884795 4.952559 5.661535 37 H 8.609039 6.547668 6.810585 6.305275 7.047594 38 H 10.072794 8.327282 8.545048 8.269003 8.869976 39 H 8.617806 7.278228 6.938121 7.076293 7.229256 40 H 6.859970 5.149722 4.633944 4.619291 4.804846 41 H 4.034823 3.830483 2.733434 3.865115 3.816597 42 H 5.526352 6.123512 5.431217 6.168414 6.054660 43 H 4.999490 5.062629 4.689744 5.088637 5.344960 44 H 2.720255 1.089659 2.184909 2.813073 4.225131 45 H 3.297629 1.089279 2.176735 2.737724 4.183440 46 H 6.079792 4.222640 2.784075 2.169349 1.091280 47 H 6.848225 4.710745 3.511995 2.171219 1.091845 48 H 5.884012 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737607 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717568 3.027137 2.500932 3.716509 1.399115 22 C 5.973059 4.402203 3.771729 2.451989 2.418993 23 C 6.320147 5.196333 4.265705 1.433969 2.792207 24 C 5.542408 4.933604 3.763196 2.452123 2.418946 25 C 4.161041 3.753897 2.487158 3.717370 1.398334 26 C 3.869691 6.254446 5.761902 10.288422 6.767348 27 C 4.877297 7.243258 6.561709 10.530330 7.377810 28 C 6.126835 8.530621 7.910374 11.865958 8.755128 29 C 6.576015 8.989335 8.553930 12.910051 9.549222 30 C 5.870151 8.219092 7.962902 12.722842 9.093086 31 C 4.531459 6.861648 6.611898 11.479225 7.764551 32 H 6.785714 7.984613 7.082767 8.880397 7.163817 33 H 5.739849 7.647298 7.230532 11.274140 8.085516 34 H 2.440574 4.189886 3.175286 7.094583 3.780696 35 H 2.120352 4.267125 4.331996 9.797951 5.703131 36 H 3.489485 1.079294 2.205145 6.597052 2.932778 37 H 4.820225 2.742034 2.723898 4.581611 2.158310 38 H 6.858794 5.066147 4.644137 2.672963 3.401452 39 H 6.184497 5.870671 4.631904 2.673274 3.401500 40 H 3.784571 4.022159 2.686851 4.590148 2.148079 41 H 4.899745 7.145536 6.290539 9.775025 6.920299 42 H 7.639172 10.054604 9.629456 13.928010 10.619020 43 H 6.510930 8.775449 8.659522 13.611425 9.864672 44 H 3.387558 5.160648 5.010422 9.858821 6.122912 45 H 2.569593 3.956135 3.547219 8.105856 4.479185 46 H 2.769332 4.791464 4.198191 8.597382 5.102179 47 H 2.685132 4.464752 4.392198 9.447978 5.588148 48 H 3.436934 5.698755 5.407204 10.257766 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031824 9.070826 9.025835 7.925228 6.718585 27 C 8.702352 9.609269 9.365980 8.151931 7.069593 28 C 10.082455 10.990682 10.724889 9.489887 8.430606 29 C 10.839061 11.846242 11.706686 10.527064 9.387253 30 C 10.316602 11.422689 11.445183 10.360502 9.133008 31 C 8.963086 10.091948 10.173922 9.140499 7.882361 32 H 7.932009 8.370538 8.093641 7.335662 6.839918 33 H 9.088243 10.046391 10.107000 9.216756 8.168258 34 H 5.105094 5.995790 5.839287 4.726791 3.539105 35 H 6.797045 8.065452 8.393846 7.543034 6.170831 36 H 2.929239 4.246300 5.260325 5.271274 4.275224 37 H 1.083874 2.131764 3.383447 3.867970 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868061 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263754 9.056425 8.681526 7.414569 6.433128 42 H 11.915775 12.912217 12.744276 11.544225 10.425867 43 H 11.040887 12.199057 12.305122 11.267116 10.007132 44 H 7.076805 8.229015 8.539966 7.771971 6.543480 45 H 5.409918 6.503095 6.797966 6.086260 4.904940 46 H 6.455296 7.445001 7.325329 6.172295 4.940633 47 H 6.782596 7.941481 8.097270 7.135697 5.821642 48 H 7.837342 8.942421 8.944946 7.838018 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626319 5.613480 6.430400 7.190261 7.201240 33 H 3.165523 3.688701 4.093357 4.082892 3.605997 34 H 3.200429 3.617310 4.999651 5.880575 5.636117 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308992 8.318913 9.601050 10.029751 9.215688 37 H 8.331532 9.142537 10.508407 11.151097 10.504480 38 H 10.046117 10.630310 12.013473 12.839002 12.368964 39 H 8.149193 8.191942 9.477364 10.607111 10.581930 40 H 5.904994 6.139359 7.478316 8.484652 8.322847 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739912 3.987984 4.920359 4.975479 4.040179 45 H 3.461001 4.488553 5.708032 6.129182 5.423436 46 H 3.319641 3.649067 4.727848 5.433582 5.217391 47 H 4.007876 4.724284 5.633889 5.957078 5.405070 48 H 2.671969 3.194761 3.927382 4.236568 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466838 0.000000 33 H 3.108911 4.161388 0.000000 34 H 4.434594 5.023623 4.981163 0.000000 35 H 2.827906 7.126653 4.780195 3.483849 0.000000 36 H 7.860914 8.795519 8.574461 5.230534 5.211482 37 H 9.129055 8.393117 9.261678 5.632876 6.806447 38 H 11.022798 9.123224 10.880925 7.017994 8.931543 39 H 9.437735 7.382198 9.493428 5.012832 8.081814 40 H 7.130768 6.479349 7.590655 2.756818 5.632944 41 H 3.363415 5.279289 4.251878 3.182749 4.521278 42 H 3.383811 7.968626 4.847239 6.933354 6.052418 43 H 2.132497 7.987026 4.103278 6.554115 4.562708 44 H 2.800017 5.158782 2.677961 3.644746 2.561298 45 H 4.098949 4.602355 3.784046 2.559304 3.028777 46 H 4.242228 7.415054 6.258985 2.653790 3.060115 47 H 4.428844 8.596128 6.840309 3.881966 2.514162 48 H 3.069509 7.887978 5.750323 3.754779 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708597 2.455975 0.000000 39 H 6.282685 4.951701 4.298197 0.000000 40 H 4.744364 4.292300 4.950952 2.470218 0.000000 41 H 8.221485 8.815211 10.099828 7.351950 5.456933 42 H 11.091020 12.233353 13.910165 11.583264 9.503009 43 H 9.723185 11.144951 13.113460 11.541375 9.239349 44 H 6.056306 7.087361 9.032852 8.286850 6.107817 45 H 4.864599 5.513136 7.318926 6.656134 4.598756 46 H 5.799019 6.885486 8.468973 6.399562 4.061868 47 H 5.351719 6.963017 8.869600 7.555386 5.164403 48 H 6.691919 8.110869 9.929646 8.105668 5.719885 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478753 5.974586 4.513878 0.000000 45 H 4.571386 7.186943 6.069498 1.770132 0.000000 46 H 3.490850 6.387301 6.050754 4.763301 4.411551 47 H 4.893551 6.870190 5.983267 4.909136 4.829105 48 H 3.557948 5.131631 4.544971 4.417827 4.745002 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518933338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3098 756. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 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 -0.000000307 0.000000725 0.000000257 2 9 0.000000400 0.000001115 0.000000638 3 9 -0.000000333 0.000000383 -0.000000098 4 8 -0.000000086 -0.000000077 -0.000000161 5 7 0.000000887 -0.000000059 0.000000192 6 7 0.000000672 -0.000000656 0.000000273 7 7 0.000000900 -0.000000428 0.000000362 8 7 -0.000000355 0.000000131 0.000000026 9 7 -0.000000444 -0.000002100 -0.000001107 10 6 0.000000972 -0.000000903 0.000000232 11 6 0.000000748 -0.000000064 0.000000758 12 6 0.000000559 0.000000159 0.000000363 13 6 -0.000000051 0.000000294 0.000000221 14 6 -0.000000143 0.000000749 0.000000096 15 6 -0.000000660 0.000000831 -0.000000046 16 6 0.000000248 0.000000255 0.000000300 17 6 -0.000000069 0.000000235 0.000000058 18 6 0.000000024 -0.000000035 -0.000000453 19 6 -0.000000545 -0.000001730 -0.000001044 20 6 -0.000000271 -0.000000496 -0.000000355 21 6 -0.000000129 -0.000000715 -0.000000352 22 6 -0.000000161 -0.000001122 -0.000000546 23 6 -0.000000236 -0.000001383 -0.000000727 24 6 -0.000000502 -0.000001126 -0.000000725 25 6 -0.000000417 -0.000000717 -0.000000573 26 6 0.000000008 0.000000569 0.000000253 27 6 -0.000000074 0.000000335 -0.000000008 28 6 -0.000000269 0.000000615 0.000000138 29 6 -0.000000024 0.000000957 0.000000347 30 6 0.000000191 0.000001122 0.000000556 31 6 0.000000057 0.000001010 0.000000430 32 1 0.000001054 -0.000001150 0.000000183 33 1 0.000000968 0.000000220 0.000000749 34 1 -0.000000207 -0.000000149 -0.000000134 35 1 -0.000000031 0.000000975 0.000000356 36 1 -0.000000086 0.000000241 0.000000095 37 1 0.000000053 -0.000000548 -0.000000147 38 1 -0.000000081 -0.000001258 -0.000000502 39 1 -0.000000632 -0.000001315 -0.000000942 40 1 -0.000000516 -0.000000600 -0.000000544 41 1 -0.000000301 0.000000077 -0.000000149 42 1 -0.000000059 0.000001101 0.000000411 43 1 0.000000285 0.000001430 0.000000750 44 1 0.000000632 0.000000458 0.000000560 45 1 0.000000481 0.000000044 0.000000367 46 1 -0.000000744 0.000000549 -0.000000255 47 1 -0.000000763 0.000001039 -0.000000070 48 1 -0.000000644 0.000001011 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 RMS 0.000000622 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 0.000000083 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= 9.09D-12 DEPred=-7.57D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.75664863D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56818119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24728 -0.00000 0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 -0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 0.00000 0.00000 0.00000 0.00000 2.54420 R5 2.65929 0.00000 0.00000 0.00000 0.00000 2.65929 R6 1.84681 0.00000 0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 -0.00000 0.00000 -0.00000 -0.00000 2.53897 R9 2.73854 0.00000 0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 0.00000 -0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 -0.00000 0.00000 -0.00000 -0.00000 2.95406 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R26 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R27 2.06329 0.00000 0.00000 -0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R29 2.57683 0.00000 0.00000 0.00000 0.00000 2.57683 R30 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78463 R32 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D105 -0.01160 0.00000 0.00000 0.00000 0.00000 -0.01160 D106 3.12680 0.00000 0.00000 0.00000 0.00000 3.12681 D107 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D111 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D112 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13816 D122 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00387 D124 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-8.377501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978097 7.926381 6.673656 2 9 0 -1.989163 10.819285 2.821715 3 9 0 2.367793 9.375941 -0.054702 4 8 0 1.084455 8.418340 4.470064 5 7 0 1.125858 11.197536 5.089214 6 7 0 2.143427 10.918480 5.935344 7 7 0 2.702009 12.623235 4.566699 8 7 0 -0.492368 7.381522 6.489995 9 7 0 3.769347 4.254747 11.990090 10 6 0 3.060359 11.796679 5.583357 11 6 0 1.480077 12.213197 4.284153 12 6 0 -0.101782 10.427932 5.115961 13 6 0 -0.055066 9.191340 4.179759 14 6 0 -1.351213 8.339301 4.373918 15 6 0 -1.369049 7.117989 3.443987 16 6 0 -1.478382 7.879582 5.803376 17 6 0 -2.193882 7.228603 8.034158 18 6 0 -0.874560 7.012695 7.765492 19 6 0 2.985407 4.722527 11.278609 20 6 0 0.120998 6.429781 8.682263 21 6 0 -0.114518 6.371258 10.060171 22 6 0 0.818174 5.809962 10.914146 23 6 0 2.013887 5.301847 10.397244 24 6 0 2.264442 5.361923 9.023772 25 6 0 1.322497 5.922395 8.177983 26 6 0 0.069890 9.649338 2.730048 27 6 0 1.179048 9.294844 1.966301 28 6 0 1.283533 9.734254 0.658461 29 6 0 0.320778 10.524770 0.057943 30 6 0 -0.791011 10.885667 0.808412 31 6 0 -0.892821 10.445745 2.114735 32 1 0 4.018974 11.848052 6.080460 33 1 0 0.824897 12.618552 3.526766 34 1 0 0.912622 7.973295 5.323005 35 1 0 -2.207689 8.974859 4.140737 36 1 0 -2.744155 7.002787 8.934758 37 1 0 -1.027637 6.781965 10.475280 38 1 0 0.628806 5.770703 11.980388 39 1 0 3.191739 4.967786 8.624617 40 1 0 1.511282 5.963602 7.112540 41 1 0 1.954029 8.677360 2.399023 42 1 0 0.441158 10.847272 -0.969005 43 1 0 -1.579450 11.502652 0.394552 44 1 0 -0.929733 11.081018 4.841492 45 1 0 -0.239905 10.104661 6.146954 46 1 0 -0.486959 6.499185 3.616876 47 1 0 -2.260066 6.514206 3.627456 48 1 0 -1.377342 7.427957 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917757 0.000000 3 F 8.714962 5.416649 0.000000 4 O 4.647813 4.234232 4.799736 0.000000 5 N 5.482095 3.871432 5.596471 2.847629 0.000000 6 N 5.977271 5.175212 6.189541 3.085315 1.352499 7 N 7.665723 5.320366 5.658088 4.506325 2.188582 8 N 2.551362 5.245463 7.415611 2.764323 4.375249 9 N 9.342021 12.661465 13.163130 9.005273 10.139647 10 C 7.254717 5.837777 6.174733 4.069004 2.084573 11 C 6.630372 4.014641 5.259632 3.819951 1.343563 12 C 4.117932 2.996486 5.825911 2.421323 1.449174 13 C 4.045213 2.869707 4.882109 1.407237 2.499303 14 C 2.847113 2.994434 5.875228 2.438846 3.849291 15 C 3.697742 3.804123 5.594923 2.960309 5.057078 16 C 1.734567 4.218181 7.165838 2.938727 4.277957 17 C 1.718386 6.332809 9.531505 4.986555 5.953638 18 C 2.540038 6.338248 8.789381 4.083310 5.355094 19 C 8.187408 11.551444 12.267015 7.976775 9.148348 20 C 3.984809 7.620141 9.490127 4.756600 6.054027 21 C 4.699678 8.700257 10.839772 6.072675 7.038601 22 C 6.072285 9.922796 11.637575 6.957063 7.940432 23 C 6.758194 10.190936 11.223488 6.760757 7.982665 24 C 6.291558 9.292011 9.926819 5.609841 7.129622 25 C 4.977355 7.977231 8.988700 4.476054 6.116067 26 C 5.273599 2.369995 3.620765 2.360584 3.012914 27 C 6.427576 3.618454 2.346091 2.654438 3.657274 28 C 7.590287 4.070319 1.346332 4.037274 4.668793 29 C 7.835934 3.614001 2.350057 4.948441 5.139500 30 C 6.924003 2.343793 3.605867 4.797163 4.700736 31 C 5.610645 1.356952 4.059869 3.683418 3.672571 32 H 8.043033 6.911981 6.817474 4.792463 3.126637 33 H 6.810444 3.413707 5.071683 4.312652 2.133332 34 H 4.118756 4.772469 5.744970 0.977292 3.239732 35 H 2.847546 2.278042 6.220740 3.355053 4.117334 36 H 2.453637 7.246031 10.610102 6.049425 6.881943 37 H 4.423384 8.706408 11.363898 6.572768 7.290029 38 H 6.768906 10.780687 12.683265 7.976375 8.785548 39 H 7.115224 9.734242 9.769407 5.797179 7.454980 40 H 4.919313 7.364913 7.984173 3.631886 5.624630 41 H 6.569804 4.507247 2.584566 2.261075 3.778132 42 H 8.867536 4.502978 2.590885 5.991412 6.106842 43 H 7.360236 2.554599 4.506157 5.763608 5.426937 44 H 4.183821 2.295734 6.144402 3.359281 2.073740 45 H 3.538363 3.824631 6.766953 2.722052 2.044138 46 H 4.193634 4.642430 5.468621 2.623057 5.181067 47 H 3.433533 4.388201 6.569999 3.939738 5.961108 48 H 4.592851 3.472057 4.882127 3.366871 5.264956 6 7 8 9 10 6 N 0.000000 7 N 2.256412 0.000000 8 N 4.445798 6.432625 0.000000 9 N 9.149257 11.237328 7.628236 0.000000 10 C 1.317533 1.358382 5.739118 9.921171 0.000000 11 C 2.200627 1.319500 5.665806 11.311903 2.087752 12 C 2.439875 3.603094 3.364691 10.017361 3.477221 13 C 3.301282 4.419173 2.967130 9.999868 4.296947 14 C 4.615487 5.900666 2.476436 10.045387 5.733949 15 C 5.743525 6.938424 3.180595 10.374833 6.788719 16 C 4.729674 6.442614 1.300666 8.885579 5.999352 17 C 6.068975 8.068152 2.302819 7.749408 7.381111 18 C 5.264299 7.382566 1.381665 6.857068 6.567481 19 C 8.224916 10.370691 6.488143 1.157405 9.082133 20 C 5.637748 7.871364 2.467402 5.383581 6.859058 21 C 6.541386 8.786255 3.729553 4.825828 7.717312 22 C 7.255461 9.500505 4.874467 3.505107 8.323790 23 C 7.174392 9.384641 5.086547 2.591374 8.151777 24 C 6.358330 8.531332 4.254270 3.505655 7.340030 25 C 5.537528 7.735999 2.876124 4.827037 6.652779 26 C 4.022959 4.375545 4.426774 11.337371 4.657827 27 C 4.395398 4.489951 5.188279 11.514712 4.783472 28 C 5.476066 5.062866 6.534214 12.830046 5.627194 29 C 6.166109 5.513864 7.205033 13.913373 6.297083 30 C 5.907405 5.417107 6.681961 13.776643 6.201862 31 C 4.902992 4.865839 5.356559 12.553362 5.429916 32 H 2.098294 2.150995 6.361588 9.625191 1.081061 33 H 3.229553 2.145934 6.159740 12.257686 3.146797 34 H 3.250224 5.039430 1.919910 8.150981 4.393043 35 H 5.092198 6.131657 3.316634 10.936945 6.147857 36 H 6.943889 8.962705 3.345274 7.701461 8.240490 37 H 6.912121 9.107251 4.065524 5.629613 8.111103 38 H 8.083083 10.306219 5.830625 3.487294 9.118490 39 H 6.613766 8.678274 4.894424 3.488332 7.476651 40 H 5.131881 7.228405 2.532326 5.639994 6.225980 41 H 4.190949 4.563794 4.939646 10.716504 4.592831 42 H 7.111457 6.237749 8.277655 14.915642 7.120044 43 H 6.700854 6.082221 7.437734 14.683264 6.966920 44 H 3.266074 3.955185 4.073711 10.944486 4.121088 45 H 2.527321 4.182736 2.756247 9.189006 3.751308 46 H 5.641311 6.969624 3.005555 9.657348 6.671878 47 H 6.641892 7.926197 3.474352 10.554271 7.748354 48 H 6.090500 6.952438 4.187107 11.338907 6.994789 11 12 13 14 15 11 C 0.000000 12 C 2.526134 0.000000 13 C 3.391045 1.551714 0.000000 14 C 4.799097 2.544423 1.563222 0.000000 15 C 5.897843 3.918825 2.562556 1.535152 0.000000 16 C 5.462668 2.976854 2.526394 1.506939 2.481672 17 C 7.239247 4.809207 4.825273 3.916772 4.665003 18 C 6.686498 4.391019 4.274991 3.672854 4.350979 19 C 10.358503 8.947660 8.922356 8.919758 9.277976 20 C 7.391778 5.362216 5.284861 4.937156 5.489391 21 C 8.368594 6.395466 6.521936 6.142970 6.775349 22 C 9.241014 7.469332 7.586055 7.340189 7.892918 23 C 9.242381 7.657987 7.620095 7.538600 7.942948 24 C 8.367747 6.821618 6.596137 6.599916 6.886221 25 C 7.400063 5.630668 5.345042 5.240331 5.575355 26 C 3.313192 2.515603 1.525463 2.537329 2.997996 27 C 3.738963 3.583960 2.536365 3.621036 3.662656 28 C 4.396525 4.719066 3.806066 4.763653 4.651901 29 C 4.696341 5.076562 4.348409 5.118542 5.091853 30 C 4.359008 4.386289 3.844260 4.417085 4.634197 31 C 3.668911 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464037 5.221933 6.637961 7.639062 33 H 1.080374 2.860610 3.598127 4.874947 5.922537 34 H 4.402044 2.664044 1.930561 2.481869 3.077057 35 H 4.909890 2.738124 2.163832 1.091723 2.153310 36 H 8.162147 5.770353 5.884809 4.952557 5.661516 37 H 8.609122 6.547717 6.810622 6.305285 7.047593 38 H 10.072856 8.327299 8.545072 8.269012 8.869991 39 H 8.617738 7.278128 6.938078 7.076297 7.229322 40 H 6.859897 5.149616 4.633891 4.619294 4.804914 41 H 4.034909 3.830485 2.733434 3.865115 3.816600 42 H 5.526371 6.123515 5.431217 6.168415 6.054660 43 H 4.999458 5.062630 4.689744 5.088638 5.344959 44 H 2.720228 1.089659 2.184906 2.813056 4.225117 45 H 3.297619 1.089279 2.176735 2.737728 4.183444 46 H 6.079837 4.222638 2.784073 2.169349 1.091280 47 H 6.848243 4.710742 3.511995 2.171219 1.091845 48 H 5.884039 4.244481 2.834346 2.176350 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605446 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717570 3.027131 2.500932 3.716509 1.399115 22 C 5.973061 4.402198 3.771728 2.451988 2.418993 23 C 6.320149 5.196334 4.265706 1.433969 2.792208 24 C 5.542408 4.933608 3.763198 2.452123 2.418947 25 C 4.161040 3.753902 2.487159 3.717370 1.398334 26 C 3.869694 6.254455 5.761907 10.288421 6.767351 27 C 4.877299 7.243266 6.561717 10.530342 7.377819 28 C 6.126837 8.530627 7.910381 11.865974 8.755138 29 C 6.576017 8.989340 8.553936 12.910059 9.549228 30 C 5.870153 8.219098 7.962905 12.722840 9.093086 31 C 4.531462 6.861657 6.611900 11.479219 7.764549 32 H 6.785753 7.984724 7.082844 8.880434 7.163886 33 H 5.739851 7.647298 7.230531 11.274133 8.085513 34 H 2.440581 4.189902 3.175297 7.094586 3.780704 35 H 2.120351 4.267122 4.331993 9.797948 5.703128 36 H 3.489485 1.079294 2.205146 6.597053 2.932779 37 H 4.820230 2.742023 2.723898 4.581609 2.158311 38 H 6.858796 5.066139 4.644136 2.672963 3.401452 39 H 6.184496 5.870677 4.631905 2.673275 3.401501 40 H 3.784571 4.022169 2.686854 4.590146 2.148079 41 H 4.899746 7.145545 6.290550 9.775045 6.920313 42 H 7.639174 10.054608 9.629462 13.928021 10.619026 43 H 6.510932 8.775454 8.659523 13.611418 9.864670 44 H 3.387540 5.160648 5.010396 9.858763 6.122873 45 H 2.569600 3.956169 3.547211 8.105794 4.479151 46 H 2.769332 4.791453 4.198208 8.597442 5.102213 47 H 2.685128 4.464725 4.392205 9.448029 5.588173 48 H 3.436934 5.698742 5.407215 10.257813 6.537323 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784301 2.421971 1.397430 0.000000 25 C 2.410212 2.784523 2.405872 1.384468 0.000000 26 C 8.031844 9.070843 9.025836 7.925211 6.718566 27 C 8.702379 9.609296 9.365991 8.151924 7.069582 28 C 10.082482 10.990709 10.724903 9.489884 8.430598 29 C 10.839083 11.846264 11.706695 10.527057 9.387244 30 C 10.316617 11.422702 11.445183 10.360487 9.132993 31 C 8.963100 10.091958 10.173918 9.140479 7.882341 32 H 7.932157 8.370672 8.093689 7.335621 6.839883 33 H 9.088265 10.046408 10.106995 9.216726 8.168228 34 H 5.105123 5.995814 5.839291 4.726771 3.539080 35 H 6.797044 8.065450 8.393843 7.543030 6.170826 36 H 2.929228 4.246292 5.260326 5.271282 4.275233 37 H 1.083874 2.131763 3.383446 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868139 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388187 2.140579 1.082823 41 H 8.263788 9.056459 8.681545 7.414566 6.433121 42 H 11.915797 12.912239 12.744287 11.544221 10.425860 43 H 11.040898 12.199064 12.305117 11.267098 10.007115 44 H 7.076795 8.228993 8.539912 7.771890 6.543401 45 H 5.409925 6.503083 6.797909 6.086165 4.904847 46 H 6.455319 7.445035 7.325384 6.172367 4.940700 47 H 6.782598 7.941497 8.097316 7.135767 5.821708 48 H 7.837357 8.942445 8.944988 7.838072 6.554924 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626266 5.613409 6.430307 7.190163 7.201155 33 H 3.165600 3.688835 4.093494 4.082988 3.606037 34 H 3.200429 3.617311 4.999652 5.880577 5.636118 35 H 2.762667 4.037393 4.989143 5.046244 4.094210 36 H 7.309002 8.318921 9.601056 10.029757 9.215695 37 H 8.331568 9.142579 10.508447 11.151131 10.504509 38 H 10.046143 10.630347 12.013510 12.839032 12.368985 39 H 8.149161 8.191919 9.477347 10.607092 10.581903 40 H 5.904955 6.139327 7.478290 8.484627 8.322818 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905878 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739917 3.987993 4.920372 4.975493 4.040190 45 H 3.461002 4.488551 5.708031 6.129185 5.423442 46 H 3.319640 3.649066 4.727846 5.433578 5.217388 47 H 4.007878 4.724287 5.633891 5.957080 5.405072 48 H 2.671973 3.194767 3.927386 4.236570 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466774 0.000000 33 H 3.108935 4.161388 0.000000 34 H 4.434595 5.023635 4.981223 0.000000 35 H 2.827909 7.126646 4.780171 3.483852 0.000000 36 H 7.860923 8.795653 8.574458 5.230551 5.211478 37 H 9.129084 8.393328 9.261721 5.632922 6.806449 38 H 11.022816 9.123407 10.880956 7.018027 8.931542 39 H 9.437703 7.382080 9.493379 5.012794 8.081809 40 H 7.130734 6.479232 7.590603 2.756754 5.632941 41 H 3.363415 5.279229 4.252027 3.182752 4.521279 42 H 3.383811 7.968518 4.847334 6.933355 6.052420 43 H 2.132496 7.986940 4.103277 6.554116 4.562710 44 H 2.800024 5.158787 2.677917 3.644731 2.561275 45 H 4.098954 4.602378 3.784024 2.559284 3.028783 46 H 4.242226 7.415056 6.259052 2.653809 3.060115 47 H 4.428847 8.596132 6.840335 3.881981 2.514163 48 H 3.069511 7.887958 5.750376 3.754796 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.708584 2.455973 0.000000 39 H 6.282696 4.951701 4.298197 0.000000 40 H 4.744379 4.292301 4.950951 2.470215 0.000000 41 H 8.221494 8.815259 10.099873 7.351931 5.456899 42 H 11.091024 12.233387 13.910196 11.583249 9.502987 43 H 9.723191 11.144975 13.113475 11.541347 9.239321 44 H 6.056313 7.087384 9.032847 8.286747 6.107713 45 H 4.864642 5.513188 7.318935 6.656011 4.598628 46 H 5.799002 6.885493 8.469000 6.399647 4.061956 47 H 5.351683 6.962993 8.869603 7.555476 5.164499 48 H 6.691900 8.110870 9.929664 8.105734 5.719948 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478762 5.974600 4.513887 0.000000 45 H 4.571381 7.186946 6.069505 1.770132 0.000000 46 H 3.490850 6.387297 6.050751 4.763289 4.411552 47 H 4.893555 6.870191 5.983268 4.909118 4.829109 48 H 3.557955 5.131632 4.544970 4.417818 4.745007 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724518 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4508851701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= 0.000016 -0.000026 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3138 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2264 1391. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 0.000000691 0.000000153 2 9 0.000000281 0.000001077 0.000000698 3 9 -0.000000643 0.000000504 0.000000109 4 8 -0.000000359 0.000000220 0.000000043 5 7 0.000000599 -0.000000159 0.000000543 6 7 0.000000626 -0.000000647 -0.000000094 7 7 0.000000985 -0.000000687 0.000000324 8 7 0.000000148 -0.000000290 0.000000044 9 7 -0.000000535 -0.000002135 -0.000001137 10 6 0.000000877 -0.000000578 0.000000658 11 6 0.000001371 0.000000019 0.000000347 12 6 0.000000362 0.000000255 0.000000505 13 6 0.000000418 0.000000383 0.000000031 14 6 -0.000000338 0.000000325 0.000000210 15 6 -0.000000336 0.000000877 -0.000000072 16 6 -0.000001087 0.000000914 -0.000000168 17 6 -0.000000204 0.000000218 0.000000215 18 6 -0.000000166 0.000000045 -0.000000361 19 6 -0.000000209 -0.000001767 -0.000000873 20 6 -0.000000186 -0.000000600 -0.000000101 21 6 -0.000000087 -0.000000614 -0.000000400 22 6 -0.000000088 -0.000001132 -0.000000520 23 6 -0.000000523 -0.000001302 -0.000000791 24 6 -0.000000432 -0.000001216 -0.000000759 25 6 -0.000000517 -0.000000794 -0.000000573 26 6 -0.000000045 0.000000480 0.000000241 27 6 -0.000000340 0.000000444 0.000000084 28 6 0.000000258 0.000000433 -0.000000164 29 6 -0.000000152 0.000000970 0.000000494 30 6 0.000000103 0.000001154 0.000000487 31 6 0.000000247 0.000000871 0.000000556 32 1 0.000000962 -0.000001119 0.000000168 33 1 0.000000881 0.000000132 0.000000627 34 1 -0.000000113 -0.000000146 -0.000000190 35 1 -0.000000027 0.000000860 0.000000301 36 1 0.000000017 0.000000208 0.000000045 37 1 0.000000056 -0.000000452 -0.000000217 38 1 -0.000000008 -0.000001235 -0.000000538 39 1 -0.000000673 -0.000001368 -0.000000902 40 1 -0.000000598 -0.000000578 -0.000000643 41 1 -0.000000259 0.000000074 -0.000000124 42 1 -0.000000033 0.000001109 0.000000367 43 1 0.000000299 0.000001424 0.000000705 44 1 0.000000644 0.000000492 0.000000685 45 1 0.000000670 -0.000000043 0.000000313 46 1 -0.000000859 0.000000559 -0.000000312 47 1 -0.000000813 0.000001043 -0.000000058 48 1 -0.000000633 0.000001082 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000103 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 7.19D-11 DEPred=-8.38D-11 R=-8.58D-01 Trust test=-8.58D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.91553085D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49333 0.50667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 -0.00000 -0.00000 -0.00000 -0.00000 3.27785 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54420 -0.00000 -0.00000 -0.00000 -0.00000 2.54420 R5 2.65929 -0.00000 -0.00000 -0.00000 -0.00000 2.65929 R6 1.84681 -0.00000 0.00000 0.00000 0.00000 1.84681 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 -0.00000 0.00000 2.53897 R9 2.73854 0.00000 0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18718 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 0.00000 0.00000 0.00000 0.00000 2.93232 R19 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 -0.00000 -0.00000 -0.00000 2.05844 R21 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84770 R25 2.06306 -0.00000 -0.00000 -0.00000 -0.00000 2.06306 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 R27 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R28 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 0.00000 2.57683 R30 2.03957 -0.00000 -0.00000 0.00000 -0.00000 2.03957 R31 2.78463 0.00000 0.00000 0.00000 0.00000 2.78463 R32 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R40 2.61627 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63155 -0.00000 -0.00000 0.00000 -0.00000 2.63155 R44 2.63187 -0.00000 -0.00000 -0.00000 -0.00000 2.63187 R45 2.61469 0.00000 0.00000 0.00000 0.00000 2.61469 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61332 0.00000 0.00000 0.00000 0.00000 2.61332 R48 2.62497 -0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61191 0.00000 0.00000 -0.00000 0.00000 2.61191 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 -0.00000 -0.00000 -0.00000 2.11324 A5 2.25991 0.00000 0.00000 0.00000 0.00000 2.25991 A6 1.79153 0.00000 0.00000 0.00000 0.00000 1.79153 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A12 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A13 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A17 1.85719 -0.00000 -0.00000 -0.00000 -0.00000 1.85719 A18 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86988 0.00000 0.00000 0.00000 0.00000 1.86988 A24 1.91183 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94768 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92385 A34 1.92584 -0.00000 -0.00000 -0.00000 -0.00000 1.92584 A35 1.93359 -0.00000 -0.00000 -0.00000 -0.00000 1.93359 A36 1.89593 -0.00000 -0.00000 0.00000 -0.00000 1.89593 A37 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15747 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10939 0.00000 0.00000 0.00000 0.00000 2.10939 A44 2.24538 -0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07745 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09438 -0.00000 -0.00000 0.00000 -0.00000 2.09438 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 -0.00000 -0.00000 2.10735 A64 2.08385 -0.00000 -0.00000 -0.00000 -0.00000 2.08385 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10602 0.00000 0.00000 -0.00000 0.00000 2.10602 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A72 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 A73 2.07462 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0.00001 -0.83633 D7 -2.93517 0.00000 0.00001 -0.00000 0.00001 -2.93515 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11826 0.00000 -0.00000 0.00000 -0.00000 3.11825 D10 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D11 -3.13401 -0.00000 -0.00000 -0.00000 -0.00000 -3.13401 D12 -3.11614 -0.00000 0.00000 0.00000 0.00000 -3.11614 D13 0.03452 -0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55916 -0.00000 -0.00003 -0.00000 -0.00003 -1.55919 D15 2.58168 -0.00000 -0.00003 -0.00000 -0.00003 2.58165 D16 0.54206 -0.00000 -0.00003 -0.00000 -0.00003 0.54203 D17 1.55277 -0.00000 -0.00003 -0.00000 -0.00003 1.55274 D18 -0.58957 -0.00000 -0.00004 -0.00000 -0.00004 -0.58961 D19 -2.62919 -0.00000 -0.00004 -0.00000 -0.00004 -2.62923 D20 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D21 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D22 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 -0.00000 -0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 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D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D121 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D122 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D124 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.507795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926406 6.673666 2 9 0 -1.989177 10.819269 2.821702 3 9 0 2.367802 9.375953 -0.054693 4 8 0 1.084456 8.418361 4.470074 5 7 0 1.125843 11.197546 5.089220 6 7 0 2.143386 10.918510 5.935388 7 7 0 2.702017 12.623220 4.566707 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769348 4.254718 11.990070 10 6 0 3.060333 11.796695 5.583402 11 6 0 1.480092 12.213180 4.284137 12 6 0 -0.101799 10.427945 5.115955 13 6 0 -0.055071 9.191348 4.179759 14 6 0 -1.351211 8.339298 4.373916 15 6 0 -1.369030 7.117982 3.443991 16 6 0 -1.478381 7.879586 5.803376 17 6 0 -2.193873 7.228626 8.034166 18 6 0 -0.874556 7.012703 7.765493 19 6 0 2.985408 4.722506 11.278593 20 6 0 0.121001 6.429781 8.682260 21 6 0 -0.114496 6.371289 10.060172 22 6 0 0.818195 5.809985 10.914143 23 6 0 2.013889 5.301832 10.397232 24 6 0 2.264426 5.361879 9.023756 25 6 0 1.322481 5.922359 8.177970 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179050 9.294853 1.966305 28 6 0 1.283536 9.734259 0.658464 29 6 0 0.320777 10.524765 0.057940 30 6 0 -0.791018 10.885655 0.808403 31 6 0 -0.892829 10.445737 2.114727 32 1 0 4.018932 11.848078 6.080533 33 1 0 0.824936 12.618513 3.526718 34 1 0 0.912620 7.973309 5.323011 35 1 0 -2.207692 8.974847 4.140728 36 1 0 -2.744144 7.002819 8.934771 37 1 0 -1.027599 6.782025 10.475287 38 1 0 0.628842 5.770749 11.980388 39 1 0 3.191708 4.967714 8.624594 40 1 0 1.511251 5.963545 7.112524 41 1 0 1.954035 8.677377 2.399033 42 1 0 0.441159 10.847264 -0.969009 43 1 0 -1.579460 11.502631 0.394537 44 1 0 -0.929748 11.081029 4.841477 45 1 0 -0.239930 10.104677 6.146949 46 1 0 -0.486936 6.499186 3.616887 47 1 0 -2.260043 6.514192 3.627456 48 1 0 -1.377319 7.427946 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482070 3.871445 5.596473 2.847617 0.000000 6 N 5.977227 5.175226 6.189581 3.085323 1.352499 7 N 7.665699 5.320393 5.658073 4.506293 2.188582 8 N 2.551362 5.245466 7.415607 2.764323 4.375252 9 N 9.342020 12.661473 13.163119 9.005271 10.139660 10 C 7.254678 5.837799 6.174764 4.068995 2.084573 11 C 6.630358 4.014664 5.259595 3.819915 1.343563 12 C 4.117913 2.996486 5.825910 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994432 5.875227 2.438847 3.849291 15 C 3.697759 3.804123 5.594921 2.960309 5.057076 16 C 1.734566 4.218179 7.165837 2.938726 4.277951 17 C 1.718386 6.332803 9.531503 4.986549 5.953617 18 C 2.540037 6.338248 8.789376 4.083306 5.355085 19 C 8.187407 11.551451 12.267004 7.976772 9.148359 20 C 3.984808 7.620144 9.490121 4.756596 6.054025 21 C 4.699679 8.700253 10.839756 6.072659 7.038577 22 C 6.072286 9.922795 11.637559 6.957050 7.940415 23 C 6.758193 10.190942 11.223478 6.760754 7.982672 24 C 6.291556 9.292024 9.926818 5.609851 7.129653 25 C 4.977352 7.977243 8.988701 4.476067 6.116097 26 C 5.273593 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668798 29 C 7.835931 3.614001 2.350057 4.948441 5.139509 30 C 6.923998 2.343793 3.605867 4.797163 4.700748 31 C 5.610638 1.356952 4.059869 3.683418 3.672582 32 H 8.042986 6.912004 6.817524 4.792461 3.126637 33 H 6.810445 3.413731 5.071601 4.312604 2.133332 34 H 4.118748 4.772469 5.744969 0.977292 3.239726 35 H 2.847546 2.278041 6.220738 3.355054 4.117339 36 H 2.453638 7.246024 10.610100 6.049418 6.881917 37 H 4.423386 8.706396 11.363877 6.572743 7.289983 38 H 6.768908 10.780683 12.683244 7.976356 8.785519 39 H 7.115221 9.734260 9.769412 5.797199 7.455030 40 H 4.919308 7.364931 7.984185 3.631916 5.624683 41 H 6.569801 4.507247 2.584567 2.261077 3.778129 42 H 8.867533 4.502978 2.590885 5.991413 6.106851 43 H 7.360231 2.554600 4.506157 5.763608 5.426950 44 H 4.183810 2.295735 6.144396 3.359280 2.073742 45 H 3.538334 3.824627 6.766954 2.722052 2.044136 46 H 4.193649 4.642431 5.468622 2.623058 5.181062 47 H 3.433560 4.388200 6.569996 3.939739 5.961106 48 H 4.592867 3.472057 4.882122 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432616 0.000000 9 N 9.149265 11.237319 7.628235 0.000000 10 C 1.317533 1.358382 5.739108 9.921165 0.000000 11 C 2.200627 1.319500 5.665804 11.311905 2.087752 12 C 2.439873 3.603095 3.364703 10.017383 3.477220 13 C 3.301292 4.419163 2.967134 9.999873 4.296950 14 C 4.615488 5.900662 2.476434 10.045383 5.733948 15 C 5.743530 6.938412 3.180583 10.374810 6.788718 16 C 4.729660 6.442604 1.300666 8.885578 5.999338 17 C 6.068932 8.068126 2.302819 7.749407 7.381069 18 C 5.264274 7.382547 1.381664 6.857068 6.567453 19 C 8.224920 10.370680 6.488142 1.157405 9.082124 20 C 5.637733 7.871347 2.467401 5.383580 6.859034 21 C 6.541338 8.786213 3.729550 4.825828 7.717256 22 C 7.255423 9.500468 4.874465 3.505107 8.323741 23 C 7.174391 9.384629 5.086546 2.591374 8.151763 24 C 6.358366 8.531345 4.254271 3.505655 7.340052 25 C 5.537561 7.736012 2.876125 4.827037 6.652799 26 C 4.022984 4.375544 4.426774 11.337372 4.657846 27 C 4.395432 4.489938 5.188277 11.514707 4.783495 28 C 5.476104 5.062860 6.534212 12.830039 5.627225 29 C 6.166144 5.513874 7.205032 13.913370 6.297119 30 C 5.907434 5.417128 6.681961 13.776644 6.201896 31 C 4.903015 4.865856 5.356560 12.553366 5.429943 32 H 2.098294 2.150995 6.361575 9.625177 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250231 5.039406 1.919909 8.150981 4.393035 35 H 5.092200 6.131666 3.316635 10.936946 6.147863 36 H 6.943837 8.962675 3.345274 7.701460 8.240440 37 H 6.912043 9.107190 4.065519 5.629614 8.111020 38 H 8.083027 10.306167 5.830622 3.487293 9.118421 39 H 6.613833 8.678307 4.894425 3.488332 7.476703 40 H 5.131951 7.228442 2.532328 5.639995 6.226034 41 H 4.190982 4.563766 4.939643 10.716495 4.592847 42 H 7.111494 6.237760 8.277653 14.915637 7.120083 43 H 6.700881 6.082250 7.437734 14.683268 6.966955 44 H 3.266069 3.955195 4.073730 10.944514 4.121089 45 H 2.527307 4.182736 2.756264 9.189037 3.751299 46 H 5.641317 6.969603 3.005539 9.657317 6.671873 47 H 6.641894 7.926188 3.474340 10.554245 7.748352 48 H 6.090510 6.952428 4.187096 11.338883 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391030 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897829 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526394 1.506939 2.481673 17 C 7.239234 4.809196 4.825267 3.916772 4.665010 18 C 6.686490 4.391022 4.274989 3.672852 4.350973 19 C 10.358503 8.947681 8.922360 8.919754 9.277954 20 C 7.391773 5.362227 5.284862 4.937154 5.489379 21 C 8.368571 6.395459 6.521927 6.142966 6.775343 22 C 9.240995 7.469332 7.586049 7.340185 7.892907 23 C 9.242380 7.658005 7.620098 7.538596 7.942928 24 C 8.367765 6.821653 6.596151 6.599914 6.886195 25 C 7.400081 5.630703 5.345057 5.240329 5.575330 26 C 3.313177 2.515603 1.525463 2.537329 2.997995 27 C 3.738930 3.583960 2.536365 3.621035 3.662654 28 C 4.396497 4.719066 3.806066 4.763653 4.651899 29 C 4.696329 5.076561 4.348409 5.118541 5.091852 30 C 4.359013 4.386289 3.844260 4.417084 4.634197 31 C 3.668916 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221940 6.637960 7.639064 33 H 1.080374 2.860613 3.598102 4.874941 5.922514 34 H 4.402021 2.664049 1.930562 2.481866 3.077048 35 H 4.909899 2.738128 2.163832 1.091723 2.153310 36 H 8.162133 5.770340 5.884803 4.952558 5.661525 37 H 8.609082 6.547692 6.810603 6.305279 7.047593 38 H 10.072826 8.327290 8.545060 8.269007 8.869984 39 H 8.617771 7.278177 6.938099 7.076295 7.229290 40 H 6.859932 5.149668 4.633917 4.619293 4.804881 41 H 4.034865 3.830484 2.733434 3.865115 3.816597 42 H 5.526360 6.123514 5.431217 6.168414 6.054659 43 H 4.999472 5.062630 4.689744 5.088637 5.344960 44 H 2.720243 1.089659 2.184908 2.813065 4.225125 45 H 3.297624 1.089279 2.176735 2.737727 4.183443 46 H 6.079814 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288422 6.767350 27 C 4.877298 7.243262 6.561713 10.530337 7.377815 28 C 6.126836 8.530624 7.910378 11.865967 8.755133 29 C 6.576016 8.989337 8.553933 12.910055 9.549225 30 C 5.870151 8.219095 7.962903 12.722841 9.093086 31 C 4.531460 6.861652 6.611898 11.479222 7.764550 32 H 6.785735 7.984671 7.082808 8.880416 7.163853 33 H 5.739850 7.647299 7.230532 11.274136 8.085515 34 H 2.440578 4.189895 3.175292 7.094585 3.780700 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290545 9.775036 6.920307 42 H 7.639172 10.054606 9.629459 13.928016 10.619023 43 H 6.510930 8.775452 8.659522 13.611422 9.864671 44 H 3.387549 5.160648 5.010408 9.858789 6.122891 45 H 2.569598 3.956153 3.547215 8.105822 4.479167 46 H 2.769332 4.791458 4.198199 8.597413 5.102196 47 H 2.685130 4.464738 4.392202 9.448005 5.588161 48 H 3.436934 5.698749 5.407209 10.257791 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070835 9.025835 7.925219 6.718575 27 C 8.702366 9.609283 9.365986 8.151928 7.069588 28 C 10.082469 10.990696 10.724897 9.489886 8.430603 29 C 10.839072 11.846253 11.706691 10.527061 9.387249 30 C 10.316609 11.422695 11.445183 10.360495 9.133001 31 C 8.963092 10.091953 10.173920 9.140489 7.882351 32 H 7.932085 8.370607 8.093666 7.335641 6.839901 33 H 9.088255 10.046400 10.106997 9.216740 8.168242 34 H 5.105109 5.995802 5.839290 4.726781 3.539092 35 H 6.797044 8.065451 8.393844 7.543032 6.170829 36 H 2.929233 4.246296 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263772 9.056443 8.681536 7.414568 6.433125 42 H 11.915786 12.912228 12.744282 11.544224 10.425864 43 H 11.040892 12.199060 12.305119 11.267107 10.007124 44 H 7.076798 8.229002 8.539937 7.771929 6.543439 45 H 5.409921 6.503087 6.797935 6.086210 4.904891 46 H 6.455307 7.445018 7.325357 6.172332 4.940667 47 H 6.782598 7.941490 8.097294 7.135733 5.821677 48 H 7.837349 8.942433 8.944968 7.838046 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626292 5.613444 6.430354 7.190211 7.201197 33 H 3.165560 3.688767 4.093424 4.082938 3.606015 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308997 8.318917 9.601053 10.029754 9.215691 37 H 8.331549 9.142558 10.508427 11.151114 10.504494 38 H 10.046130 10.630329 12.013492 12.839017 12.368974 39 H 8.149177 8.191931 9.477357 10.607102 10.581917 40 H 5.904975 6.139343 7.478303 8.484640 8.322833 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319641 3.649066 4.727847 5.433580 5.217390 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671970 3.194762 3.927381 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466805 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023629 4.981193 0.000000 35 H 2.827907 7.126650 4.780183 3.483851 0.000000 36 H 7.860918 8.795590 8.574461 5.230543 5.211480 37 H 9.129069 8.393226 9.261700 5.632900 6.806447 38 H 11.022807 9.123318 10.880941 7.018011 8.931543 39 H 9.437719 7.382138 9.493402 5.012813 8.081812 40 H 7.130751 6.479290 7.590628 2.756786 5.632943 41 H 3.363415 5.279260 4.251951 3.182751 4.521278 42 H 3.383811 7.968571 4.847285 6.933355 6.052418 43 H 2.132497 7.986982 4.103276 6.554116 4.562709 44 H 2.800022 5.158785 2.677941 3.644738 2.561287 45 H 4.098952 4.602366 3.784036 2.559292 3.028782 46 H 4.242228 7.415055 6.259018 2.653799 3.060115 47 H 4.428845 8.596130 6.840321 3.881974 2.514162 48 H 3.069510 7.887967 5.750347 3.754787 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815236 10.099851 7.351942 5.456916 42 H 11.091022 12.233369 13.910181 11.583257 9.502999 43 H 9.723188 11.144962 13.113467 11.541361 9.239335 44 H 6.056309 7.087370 9.032847 8.286796 6.107763 45 H 4.864623 5.513161 7.318929 6.656069 4.598689 46 H 5.799010 6.885489 8.468986 6.399606 4.061913 47 H 5.351701 6.963005 8.869602 7.555433 5.164453 48 H 6.691909 8.110869 9.929655 8.105702 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974595 4.513884 0.000000 45 H 4.571382 7.186944 6.069502 1.770132 0.000000 46 H 3.490849 6.387299 6.050753 4.763296 4.411551 47 H 4.893552 6.870189 5.983267 4.909128 4.829108 48 H 3.557949 5.131630 4.544971 4.417823 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514057530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4966.chk" B after Tr= -0.000008 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2570. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2570. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 367. Error on total polarization charges = 0.01091 SCF Done: E(RCAM-B3LYP) = -1794.77827381 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000667 0.000000252 2 9 0.000000340 0.000001100 0.000000666 3 9 -0.000000451 0.000000429 -0.000000019 4 8 -0.000000168 0.000000023 -0.000000087 5 7 0.000000645 -0.000000105 0.000000265 6 7 0.000000864 -0.000000717 0.000000283 7 7 0.000000779 -0.000000596 0.000000507 8 7 -0.000000058 -0.000000032 0.000000006 9 7 -0.000000369 -0.000002168 -0.000001027 10 6 0.000000906 -0.000000723 0.000000248 11 6 0.000001209 0.000000121 0.000000504 12 6 0.000000411 0.000000107 0.000000394 13 6 0.000000126 0.000000298 0.000000158 14 6 -0.000000183 0.000000625 0.000000146 15 6 -0.000000554 0.000000850 -0.000000051 16 6 -0.000000375 0.000000559 0.000000042 17 6 -0.000000133 0.000000248 0.000000076 18 6 -0.000000162 -0.000000034 -0.000000272 19 6 -0.000000769 -0.000001551 -0.000001286 20 6 -0.000000243 -0.000000517 -0.000000291 21 6 -0.000000099 -0.000000700 -0.000000294 22 6 0.000000044 -0.000001208 -0.000000613 23 6 -0.000000232 -0.000001412 -0.000000659 24 6 -0.000000491 -0.000001173 -0.000000511 25 6 -0.000000390 -0.000000769 -0.000000577 26 6 0.000000000 0.000000532 0.000000262 27 6 -0.000000137 0.000000367 -0.000000012 28 6 -0.000000103 0.000000560 0.000000043 29 6 -0.000000050 0.000000946 0.000000398 30 6 0.000000175 0.000001138 0.000000500 31 6 0.000000108 0.000000989 0.000000485 32 1 0.000000979 -0.000001160 0.000000168 33 1 0.000000903 0.000000189 0.000000712 34 1 -0.000000180 -0.000000141 -0.000000163 35 1 -0.000000031 0.000000934 0.000000336 36 1 -0.000000025 0.000000232 0.000000048 37 1 0.000000036 -0.000000522 -0.000000176 38 1 -0.000000076 -0.000001252 -0.000000549 39 1 -0.000000666 -0.000001305 -0.000000942 40 1 -0.000000542 -0.000000576 -0.000000608 41 1 -0.000000294 0.000000075 -0.000000137 42 1 -0.000000054 0.000001103 0.000000404 43 1 0.000000288 0.000001433 0.000000737 44 1 0.000000629 0.000000498 0.000000591 45 1 0.000000551 0.000000013 0.000000386 46 1 -0.000000773 0.000000548 -0.000000273 47 1 -0.000000778 0.000001042 -0.000000065 48 1 -0.000000639 0.000001037 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002168 RMS 0.000000622 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 0.000000062 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= -5.91D-11 DEPred=-6.51D-11 R= 9.08D-01 Trust test= 9.08D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00278 0.00314 0.00425 0.00651 Eigenvalues --- 0.00855 0.01024 0.01478 0.01583 0.01646 Eigenvalues --- 0.01824 0.01917 0.02070 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02232 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02273 Eigenvalues --- 0.02292 0.02299 0.02310 0.02358 0.02496 Eigenvalues --- 0.02508 0.02580 0.02674 0.03245 0.04411 Eigenvalues --- 0.04693 0.05072 0.05221 0.05474 0.05556 Eigenvalues --- 0.05626 0.06014 0.06762 0.07005 0.07198 Eigenvalues --- 0.07528 0.08449 0.08542 0.09555 0.12659 Eigenvalues --- 0.15368 0.15828 0.15850 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16016 Eigenvalues --- 0.16023 0.16073 0.16322 0.17380 0.17691 Eigenvalues --- 0.18975 0.19520 0.21377 0.22020 0.22266 Eigenvalues --- 0.22990 0.23218 0.23334 0.23448 0.23741 Eigenvalues --- 0.24135 0.24580 0.24869 0.24994 0.25005 Eigenvalues --- 0.25200 0.25718 0.25854 0.26189 0.27397 Eigenvalues --- 0.28419 0.29620 0.30225 0.30362 0.32072 Eigenvalues --- 0.32466 0.33112 0.34177 0.34560 0.34698 Eigenvalues --- 0.34731 0.34847 0.35016 0.35183 0.35512 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35685 Eigenvalues --- 0.35829 0.35960 0.36037 0.36339 0.36430 Eigenvalues --- 0.38602 0.40643 0.41225 0.42623 0.42774 Eigenvalues --- 0.43427 0.43851 0.46099 0.46380 0.46991 Eigenvalues --- 0.47210 0.47295 0.47527 0.47741 0.48089 Eigenvalues --- 0.48610 0.48880 0.50504 0.51749 0.52617 Eigenvalues --- 0.53089 0.53221 0.54033 0.56980 0.60130 Eigenvalues --- 0.66238 0.67257 1.30493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.76960469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67480 0.32520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 -0.00000 0.00000 -0.00000 0.00000 3.27785 R2 3.24728 -0.00000 -0.00000 -0.00000 -0.00000 3.24728 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54420 -0.00000 0.00000 -0.00000 0.00000 2.54420 R5 2.65929 -0.00000 0.00000 -0.00000 0.00000 2.65929 R6 1.84681 0.00000 -0.00000 -0.00000 -0.00000 1.84681 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 0.00000 -0.00000 0.00000 0.00000 2.73854 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49349 -0.00000 0.00000 -0.00000 -0.00000 2.49349 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93232 -0.00000 -0.00000 0.00000 -0.00000 2.93232 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95406 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84770 0.00000 0.00000 -0.00000 0.00000 2.84770 R25 2.06306 0.00000 0.00000 -0.00000 0.00000 2.06306 R26 2.06222 -0.00000 0.00000 -0.00000 0.00000 2.06222 R27 2.06329 0.00000 -0.00000 0.00000 -0.00000 2.06329 R28 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R29 2.57683 0.00000 -0.00000 0.00000 -0.00000 2.57683 R30 2.03957 -0.00000 0.00000 -0.00000 -0.00000 2.03957 R31 2.78463 0.00000 -0.00000 0.00000 0.00000 2.78463 R32 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R40 2.61627 0.00000 -0.00000 0.00000 0.00000 2.61627 R41 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63155 0.00000 0.00000 -0.00000 0.00000 2.63155 R44 2.63187 0.00000 0.00000 0.00000 0.00000 2.63187 R45 2.61469 -0.00000 -0.00000 0.00000 -0.00000 2.61469 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61332 -0.00000 -0.00000 -0.00000 -0.00000 2.61332 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61191 0.00000 -0.00000 0.00000 0.00000 2.61191 R51 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56250 0.00000 -0.00000 0.00000 0.00000 1.56250 A2 1.86274 -0.00000 -0.00000 -0.00000 -0.00000 1.86274 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11324 -0.00000 0.00000 -0.00000 0.00000 2.11324 A5 2.25991 0.00000 -0.00000 0.00000 -0.00000 2.25991 A6 1.79153 -0.00000 -0.00000 0.00000 -0.00000 1.79153 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A11 2.15216 0.00000 -0.00000 0.00000 0.00000 2.15216 A12 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A13 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A17 1.85719 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13816 D122 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00387 0.00000 -0.00000 0.00000 0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.274435D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7184 -DE/DX = 0.0 ! ! R3 R(2,31) 1.357 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3463 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4072 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3525 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3436 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4492 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3175 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3584 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3007 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3817 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1574 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5517 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0897 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0893 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5632 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5255 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5352 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5069 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0917 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0913 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0912 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3636 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0793 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4736 -DE/DX = 0.0 ! ! R32 R(19,23) 1.434 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3991 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0839 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3982 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0836 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3974 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3845 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0838 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0828 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3926 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3927 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3836 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3829 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3822 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0833 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5245 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7272 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0796 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4834 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6469 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4434 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3247 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.957 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7321 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3096 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5333 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9434 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.521 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7415 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7073 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.409 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.398 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.777 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6588 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7345 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2666 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.136 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5401 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6684 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4628 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5935 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7363 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8572 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3253 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9442 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3006 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2282 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3427 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7868 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.629 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6092 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.179 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6353 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7289 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6142 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4781 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8593 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6505 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0325 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5413 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.422 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0332 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9789 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9878 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7549 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2082 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0294 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7177 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2792 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0011 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9313 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9993 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0691 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7261 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9845 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.289 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7421 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3956 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8608 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6658 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.339 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9896 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8486 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7859 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3655 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4888 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.867 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6442 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1071 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3021 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5908 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1359 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6069 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2571 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0594 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6659 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2746 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9918 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0154 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0205 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3871 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3913 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4506 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.8288 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.9182 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1721 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0538 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.6629 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0854 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5654 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5419 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9781 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3345 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9181 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.0564 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.9658 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.7816 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.6433 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0067 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5871 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0423 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6289 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.075 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5319 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4261 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7762 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7466 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9417 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1191 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.3045 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3095 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.9155 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.8991 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.487 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3198 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8656 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2516 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4552 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5779 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9188 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6814 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2855 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0554 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7755 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8086 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8505 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5743 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.6882 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4675 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6464 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7031 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1831 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5054 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4857 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7359 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3371 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6432 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4216 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4872 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5326 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2458 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7519 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0449 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.8964 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.3068 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6808 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.116 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7158 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9716 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0112 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2445 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.9492 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1473 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8321 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0715 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3159 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6908 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5886 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4047 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4991 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0467 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4065 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9522 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3765 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.86 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6285 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.855 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8237 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0233 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3387 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4617 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9971 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.192 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2026 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9922 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0158 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5594 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7888 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2451 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1493 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8559 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0105 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9843 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6647 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1527 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8094 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0081 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9596 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0216 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0456 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9732 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9679 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.029 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0132 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9899 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0054 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9689 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9915 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0342 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8036 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0162 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2215 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926406 6.673666 2 9 0 -1.989177 10.819269 2.821702 3 9 0 2.367802 9.375953 -0.054693 4 8 0 1.084456 8.418361 4.470074 5 7 0 1.125843 11.197546 5.089220 6 7 0 2.143386 10.918510 5.935388 7 7 0 2.702017 12.623220 4.566707 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769348 4.254718 11.990070 10 6 0 3.060333 11.796695 5.583402 11 6 0 1.480092 12.213180 4.284137 12 6 0 -0.101799 10.427945 5.115955 13 6 0 -0.055071 9.191348 4.179759 14 6 0 -1.351211 8.339298 4.373916 15 6 0 -1.369030 7.117982 3.443991 16 6 0 -1.478381 7.879586 5.803376 17 6 0 -2.193873 7.228626 8.034166 18 6 0 -0.874556 7.012703 7.765493 19 6 0 2.985408 4.722506 11.278593 20 6 0 0.121001 6.429781 8.682260 21 6 0 -0.114496 6.371289 10.060172 22 6 0 0.818195 5.809985 10.914143 23 6 0 2.013889 5.301832 10.397232 24 6 0 2.264426 5.361879 9.023756 25 6 0 1.322481 5.922359 8.177970 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179050 9.294853 1.966305 28 6 0 1.283536 9.734259 0.658464 29 6 0 0.320777 10.524765 0.057940 30 6 0 -0.791018 10.885655 0.808403 31 6 0 -0.892829 10.445737 2.114727 32 1 0 4.018932 11.848078 6.080533 33 1 0 0.824936 12.618513 3.526718 34 1 0 0.912620 7.973309 5.323011 35 1 0 -2.207692 8.974847 4.140728 36 1 0 -2.744144 7.002819 8.934771 37 1 0 -1.027599 6.782025 10.475287 38 1 0 0.628842 5.770749 11.980388 39 1 0 3.191708 4.967714 8.624594 40 1 0 1.511251 5.963545 7.112524 41 1 0 1.954035 8.677377 2.399033 42 1 0 0.441159 10.847264 -0.969009 43 1 0 -1.579460 11.502631 0.394537 44 1 0 -0.929748 11.081029 4.841477 45 1 0 -0.239930 10.104677 6.146949 46 1 0 -0.486936 6.499186 3.616887 47 1 0 -2.260043 6.514192 3.627456 48 1 0 -1.377319 7.427946 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482070 3.871445 5.596473 2.847617 0.000000 6 N 5.977227 5.175226 6.189581 3.085323 1.352499 7 N 7.665699 5.320393 5.658073 4.506293 2.188582 8 N 2.551362 5.245466 7.415607 2.764323 4.375252 9 N 9.342020 12.661473 13.163119 9.005271 10.139660 10 C 7.254678 5.837799 6.174764 4.068995 2.084573 11 C 6.630358 4.014664 5.259595 3.819915 1.343563 12 C 4.117913 2.996486 5.825910 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407237 2.499301 14 C 2.847114 2.994432 5.875227 2.438847 3.849291 15 C 3.697759 3.804123 5.594921 2.960309 5.057076 16 C 1.734566 4.218179 7.165837 2.938726 4.277951 17 C 1.718386 6.332803 9.531503 4.986549 5.953617 18 C 2.540037 6.338248 8.789376 4.083306 5.355085 19 C 8.187407 11.551451 12.267004 7.976772 9.148359 20 C 3.984808 7.620144 9.490121 4.756596 6.054025 21 C 4.699679 8.700253 10.839756 6.072659 7.038577 22 C 6.072286 9.922795 11.637559 6.957050 7.940415 23 C 6.758193 10.190942 11.223478 6.760754 7.982672 24 C 6.291556 9.292024 9.926818 5.609851 7.129653 25 C 4.977352 7.977243 8.988701 4.476067 6.116097 26 C 5.273593 2.369995 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590285 4.070319 1.346332 4.037275 4.668798 29 C 7.835931 3.614001 2.350057 4.948441 5.139509 30 C 6.923998 2.343793 3.605867 4.797163 4.700748 31 C 5.610638 1.356952 4.059869 3.683418 3.672582 32 H 8.042986 6.912004 6.817524 4.792461 3.126637 33 H 6.810445 3.413731 5.071601 4.312604 2.133332 34 H 4.118748 4.772469 5.744969 0.977292 3.239726 35 H 2.847546 2.278041 6.220738 3.355054 4.117339 36 H 2.453638 7.246024 10.610100 6.049418 6.881917 37 H 4.423386 8.706396 11.363877 6.572743 7.289983 38 H 6.768908 10.780683 12.683244 7.976356 8.785519 39 H 7.115221 9.734260 9.769412 5.797199 7.455030 40 H 4.919308 7.364931 7.984185 3.631916 5.624683 41 H 6.569801 4.507247 2.584567 2.261077 3.778129 42 H 8.867533 4.502978 2.590885 5.991413 6.106851 43 H 7.360231 2.554600 4.506157 5.763608 5.426950 44 H 4.183810 2.295735 6.144396 3.359280 2.073742 45 H 3.538334 3.824627 6.766954 2.722052 2.044136 46 H 4.193649 4.642431 5.468622 2.623058 5.181062 47 H 3.433560 4.388200 6.569996 3.939739 5.961106 48 H 4.592867 3.472057 4.882122 3.366870 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445794 6.432616 0.000000 9 N 9.149265 11.237319 7.628235 0.000000 10 C 1.317533 1.358382 5.739108 9.921165 0.000000 11 C 2.200627 1.319500 5.665804 11.311905 2.087752 12 C 2.439873 3.603095 3.364703 10.017383 3.477220 13 C 3.301292 4.419163 2.967134 9.999873 4.296950 14 C 4.615488 5.900662 2.476434 10.045383 5.733948 15 C 5.743530 6.938412 3.180583 10.374810 6.788718 16 C 4.729660 6.442604 1.300666 8.885578 5.999338 17 C 6.068932 8.068126 2.302819 7.749407 7.381069 18 C 5.264274 7.382547 1.381664 6.857068 6.567453 19 C 8.224920 10.370680 6.488142 1.157405 9.082124 20 C 5.637733 7.871347 2.467401 5.383580 6.859034 21 C 6.541338 8.786213 3.729550 4.825828 7.717256 22 C 7.255423 9.500468 4.874465 3.505107 8.323741 23 C 7.174391 9.384629 5.086546 2.591374 8.151763 24 C 6.358366 8.531345 4.254271 3.505655 7.340052 25 C 5.537561 7.736012 2.876125 4.827037 6.652799 26 C 4.022984 4.375544 4.426774 11.337372 4.657846 27 C 4.395432 4.489938 5.188277 11.514707 4.783495 28 C 5.476104 5.062860 6.534212 12.830039 5.627225 29 C 6.166144 5.513874 7.205032 13.913370 6.297119 30 C 5.907434 5.417128 6.681961 13.776644 6.201896 31 C 4.903015 4.865856 5.356560 12.553366 5.429943 32 H 2.098294 2.150995 6.361575 9.625177 1.081061 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250231 5.039406 1.919909 8.150981 4.393035 35 H 5.092200 6.131666 3.316635 10.936946 6.147863 36 H 6.943837 8.962675 3.345274 7.701460 8.240440 37 H 6.912043 9.107190 4.065519 5.629614 8.111020 38 H 8.083027 10.306167 5.830622 3.487293 9.118421 39 H 6.613833 8.678307 4.894425 3.488332 7.476703 40 H 5.131951 7.228442 2.532328 5.639995 6.226034 41 H 4.190982 4.563766 4.939643 10.716495 4.592847 42 H 7.111494 6.237760 8.277653 14.915637 7.120083 43 H 6.700881 6.082250 7.437734 14.683268 6.966955 44 H 3.266069 3.955195 4.073730 10.944514 4.121089 45 H 2.527307 4.182736 2.756264 9.189037 3.751299 46 H 5.641317 6.969603 3.005539 9.657317 6.671873 47 H 6.641894 7.926188 3.474340 10.554245 7.748352 48 H 6.090510 6.952428 4.187096 11.338883 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391030 1.551714 0.000000 14 C 4.799093 2.544425 1.563223 0.000000 15 C 5.897829 3.918826 2.562556 1.535152 0.000000 16 C 5.462663 2.976854 2.526394 1.506939 2.481673 17 C 7.239234 4.809196 4.825267 3.916772 4.665010 18 C 6.686490 4.391022 4.274989 3.672852 4.350973 19 C 10.358503 8.947681 8.922360 8.919754 9.277954 20 C 7.391773 5.362227 5.284862 4.937154 5.489379 21 C 8.368571 6.395459 6.521927 6.142966 6.775343 22 C 9.240995 7.469332 7.586049 7.340185 7.892907 23 C 9.242380 7.658005 7.620098 7.538596 7.942928 24 C 8.367765 6.821653 6.596151 6.599914 6.886195 25 C 7.400081 5.630703 5.345057 5.240329 5.575330 26 C 3.313177 2.515603 1.525463 2.537329 2.997995 27 C 3.738930 3.583960 2.536365 3.621035 3.662654 28 C 4.396497 4.719066 3.806066 4.763653 4.651899 29 C 4.696329 5.076561 4.348409 5.118541 5.091852 30 C 4.359013 4.386289 3.844260 4.417084 4.634197 31 C 3.668916 3.103774 2.557281 3.122680 3.614922 32 H 3.131461 4.464036 5.221940 6.637960 7.639064 33 H 1.080374 2.860613 3.598102 4.874941 5.922514 34 H 4.402021 2.664049 1.930562 2.481866 3.077048 35 H 4.909899 2.738128 2.163832 1.091723 2.153310 36 H 8.162133 5.770340 5.884803 4.952558 5.661525 37 H 8.609082 6.547692 6.810603 6.305279 7.047593 38 H 10.072826 8.327290 8.545060 8.269007 8.869984 39 H 8.617771 7.278177 6.938099 7.076295 7.229290 40 H 6.859932 5.149668 4.633917 4.619293 4.804881 41 H 4.034865 3.830484 2.733434 3.865115 3.816597 42 H 5.526360 6.123514 5.431217 6.168414 6.054659 43 H 4.999472 5.062630 4.689744 5.088637 5.344960 44 H 2.720243 1.089659 2.184908 2.813065 4.225125 45 H 3.297624 1.089279 2.176735 2.737727 4.183443 46 H 6.079814 4.222639 2.784074 2.169349 1.091280 47 H 6.848233 4.710744 3.511995 2.171219 1.091845 48 H 5.884023 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737608 6.605445 5.699667 0.000000 20 C 3.598323 2.533145 1.473565 4.226176 0.000000 21 C 4.717569 3.027134 2.500932 3.716509 1.399115 22 C 5.973060 4.402200 3.771729 2.451988 2.418993 23 C 6.320148 5.196333 4.265706 1.433969 2.792207 24 C 5.542409 4.933606 3.763197 2.452123 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398334 26 C 3.869692 6.254450 5.761904 10.288422 6.767350 27 C 4.877298 7.243262 6.561713 10.530337 7.377815 28 C 6.126836 8.530624 7.910378 11.865967 8.755133 29 C 6.576016 8.989337 8.553933 12.910055 9.549225 30 C 5.870151 8.219095 7.962903 12.722841 9.093086 31 C 4.531460 6.861652 6.611898 11.479222 7.764550 32 H 6.785735 7.984671 7.082808 8.880416 7.163853 33 H 5.739850 7.647299 7.230532 11.274136 8.085515 34 H 2.440578 4.189895 3.175292 7.094585 3.780700 35 H 2.120352 4.267123 4.331995 9.797950 5.703130 36 H 3.489485 1.079294 2.205146 6.597052 2.932778 37 H 4.820227 2.742028 2.723898 4.581610 2.158310 38 H 6.858795 5.066143 4.644137 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022164 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290545 9.775036 6.920307 42 H 7.639172 10.054606 9.629459 13.928016 10.619023 43 H 6.510930 8.775452 8.659522 13.611422 9.864671 44 H 3.387549 5.160648 5.010408 9.858789 6.122891 45 H 2.569598 3.956153 3.547215 8.105822 4.479167 46 H 2.769332 4.791458 4.198199 8.597413 5.102196 47 H 2.685130 4.464738 4.392202 9.448005 5.588161 48 H 3.436934 5.698749 5.407209 10.257791 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398248 0.000000 24 C 2.784302 2.421971 1.397430 0.000000 25 C 2.410213 2.784524 2.405872 1.384468 0.000000 26 C 8.031834 9.070835 9.025835 7.925219 6.718575 27 C 8.702366 9.609283 9.365986 8.151928 7.069588 28 C 10.082469 10.990696 10.724897 9.489886 8.430603 29 C 10.839072 11.846253 11.706691 10.527061 9.387249 30 C 10.316609 11.422695 11.445183 10.360495 9.133001 31 C 8.963092 10.091953 10.173920 9.140489 7.882351 32 H 7.932085 8.370607 8.093666 7.335641 6.839901 33 H 9.088255 10.046400 10.106997 9.216740 8.168242 34 H 5.105109 5.995802 5.839290 4.726781 3.539092 35 H 6.797044 8.065451 8.393844 7.543032 6.170829 36 H 2.929233 4.246296 5.260325 5.271278 4.275228 37 H 1.083874 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867326 3.388188 2.140580 1.082823 41 H 8.263772 9.056443 8.681536 7.414568 6.433125 42 H 11.915786 12.912228 12.744282 11.544224 10.425864 43 H 11.040892 12.199060 12.305119 11.267107 10.007124 44 H 7.076798 8.229002 8.539937 7.771929 6.543439 45 H 5.409921 6.503087 6.797935 6.086210 4.904891 46 H 6.455307 7.445018 7.325357 6.172332 4.940667 47 H 6.782598 7.941490 8.097294 7.135733 5.821677 48 H 7.837349 8.942433 8.944968 7.838046 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374709 2.713571 2.389448 1.382164 32 H 5.626292 5.613444 6.430354 7.190211 7.201197 33 H 3.165560 3.688767 4.093424 4.082938 3.606015 34 H 3.200429 3.617310 4.999651 5.880576 5.636118 35 H 2.762666 4.037392 4.989142 5.046242 4.094208 36 H 7.308997 8.318917 9.601053 10.029754 9.215691 37 H 8.331549 9.142558 10.508427 11.151114 10.504494 38 H 10.046130 10.630329 12.013492 12.839017 12.368974 39 H 8.149177 8.191931 9.477357 10.607102 10.581917 40 H 5.904975 6.139343 7.478303 8.484640 8.322833 41 H 2.145763 1.081264 2.143862 3.400160 3.865476 42 H 3.905877 3.401549 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375433 2.163429 1.083322 44 H 2.739915 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708031 6.129184 5.423439 46 H 3.319641 3.649066 4.727847 5.433580 5.217390 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671970 3.194762 3.927381 4.236567 3.850390 31 32 33 34 35 31 C 0.000000 32 H 6.466805 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434594 5.023629 4.981193 0.000000 35 H 2.827907 7.126650 4.780183 3.483851 0.000000 36 H 7.860918 8.795590 8.574461 5.230543 5.211480 37 H 9.129069 8.393226 9.261700 5.632900 6.806447 38 H 11.022807 9.123318 10.880941 7.018011 8.931543 39 H 9.437719 7.382138 9.493402 5.012813 8.081812 40 H 7.130751 6.479290 7.590628 2.756786 5.632943 41 H 3.363415 5.279260 4.251951 3.182751 4.521278 42 H 3.383811 7.968571 4.847285 6.933355 6.052418 43 H 2.132497 7.986982 4.103276 6.554116 4.562709 44 H 2.800022 5.158785 2.677941 3.644738 2.561287 45 H 4.098952 4.602366 3.784036 2.559292 3.028782 46 H 4.242228 7.415055 6.259018 2.653799 3.060115 47 H 4.428845 8.596130 6.840321 3.881974 2.514162 48 H 3.069510 7.887967 5.750347 3.754787 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708590 2.455974 0.000000 39 H 6.282690 4.951701 4.298197 0.000000 40 H 4.744371 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815236 10.099851 7.351942 5.456916 42 H 11.091022 12.233369 13.910181 11.583257 9.502999 43 H 9.723188 11.144962 13.113467 11.541361 9.239335 44 H 6.056309 7.087370 9.032847 8.286796 6.107763 45 H 4.864623 5.513161 7.318929 6.656069 4.598689 46 H 5.799010 6.885489 8.468986 6.399606 4.061913 47 H 5.351701 6.963005 8.869602 7.555433 5.164453 48 H 6.691909 8.110869 9.929655 8.105702 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478758 5.974595 4.513884 0.000000 45 H 4.571382 7.186944 6.069502 1.770132 0.000000 46 H 3.490849 6.387299 6.050753 4.763296 4.411551 47 H 4.893552 6.870189 5.983267 4.909128 4.829108 48 H 3.557949 5.131630 4.544971 4.417823 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299100 0.0724517 0.0654879 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00289 -24.79615 -24.78356 -19.22164 -14.49943 Alpha occ. eigenvalues -- -14.43321 -14.42996 -14.41832 -14.40106 -10.35613 Alpha occ. eigenvalues -- -10.35232 -10.34735 -10.34683 -10.32951 -10.31684 Alpha occ. eigenvalues -- -10.31571 -10.31240 -10.31084 -10.30826 -10.30505 Alpha occ. eigenvalues -- -10.29851 -10.29278 -10.29177 -10.29039 -10.28991 Alpha occ. eigenvalues -- -10.28347 -10.28253 -10.28107 -10.27992 -10.27740 Alpha occ. eigenvalues -- -10.25695 -8.06532 -6.03018 -6.02625 -6.02340 Alpha occ. eigenvalues -- -1.31236 -1.30323 -1.16892 -1.11936 -1.07144 Alpha occ. eigenvalues -- -0.99999 -0.99002 -0.96706 -0.96546 -0.92942 Alpha occ. eigenvalues -- -0.91130 -0.89885 -0.88482 -0.86116 -0.85023 Alpha occ. eigenvalues -- -0.83923 -0.82328 -0.81445 -0.75442 -0.73991 Alpha occ. eigenvalues -- -0.72464 -0.71070 -0.70573 -0.70288 -0.68153 Alpha occ. eigenvalues -- -0.67038 -0.66715 -0.63757 -0.63628 -0.61771 Alpha occ. eigenvalues -- -0.61168 -0.60717 -0.59527 -0.58945 -0.57399 Alpha occ. eigenvalues -- -0.56159 -0.55376 -0.55036 -0.54231 -0.53688 Alpha occ. eigenvalues -- -0.53253 -0.53016 -0.51990 -0.51410 -0.51194 Alpha occ. eigenvalues -- -0.50606 -0.50295 -0.50041 -0.49358 -0.49232 Alpha occ. eigenvalues -- -0.48549 -0.47685 -0.47310 -0.46768 -0.45222 Alpha occ. eigenvalues -- -0.45122 -0.44641 -0.44454 -0.43789 -0.43385 Alpha occ. eigenvalues -- -0.42786 -0.42602 -0.42103 -0.41279 -0.40622 Alpha occ. eigenvalues -- -0.40265 -0.39875 -0.36419 -0.36034 -0.35164 Alpha occ. eigenvalues -- -0.34882 -0.34796 -0.34464 -0.32840 -0.32316 Alpha occ. eigenvalues -- -0.32068 -0.29934 -0.28585 Alpha virt. eigenvalues -- -0.02201 0.01269 0.02428 0.03130 0.04490 Alpha virt. eigenvalues -- 0.05818 0.06149 0.08552 0.08617 0.10698 Alpha virt. eigenvalues -- 0.12897 0.13536 0.14853 0.15246 0.15711 Alpha virt. eigenvalues -- 0.16606 0.17329 0.18046 0.18261 0.18955 Alpha virt. eigenvalues -- 0.19876 0.20242 0.20448 0.20813 0.21495 Alpha virt. eigenvalues -- 0.21606 0.22262 0.22695 0.22938 0.23140 Alpha virt. eigenvalues -- 0.23748 0.24377 0.25130 0.25532 0.26262 Alpha virt. eigenvalues -- 0.27522 0.28088 0.28344 0.28908 0.30081 Alpha virt. eigenvalues -- 0.30259 0.31378 0.31896 0.32525 0.33268 Alpha virt. eigenvalues -- 0.34072 0.35051 0.35716 0.36029 0.37021 Alpha virt. eigenvalues -- 0.38066 0.38244 0.39435 0.40232 0.41566 Alpha virt. eigenvalues -- 0.42161 0.43937 0.44669 0.45252 0.46027 Alpha virt. eigenvalues -- 0.48675 0.49039 0.50164 0.51702 0.53016 Alpha virt. eigenvalues -- 0.54125 0.54582 0.54964 0.55864 0.56506 Alpha virt. eigenvalues -- 0.57033 0.57906 0.58206 0.58307 0.59440 Alpha virt. eigenvalues -- 0.59485 0.59939 0.60414 0.61353 0.61613 Alpha virt. eigenvalues -- 0.62034 0.62313 0.62683 0.63525 0.63753 Alpha virt. eigenvalues -- 0.63938 0.64211 0.64466 0.65030 0.65174 Alpha virt. eigenvalues -- 0.65547 0.65771 0.66222 0.67381 0.67799 Alpha virt. eigenvalues -- 0.68679 0.69115 0.70081 0.70600 0.70938 Alpha virt. eigenvalues -- 0.71108 0.71848 0.72226 0.73238 0.73911 Alpha virt. eigenvalues -- 0.75336 0.75716 0.75785 0.76796 0.77727 Alpha virt. eigenvalues -- 0.77998 0.79034 0.79454 0.80728 0.82025 Alpha virt. eigenvalues -- 0.82429 0.82867 0.83547 0.84001 0.84121 Alpha virt. eigenvalues -- 0.84759 0.85001 0.85082 0.85615 0.86756 Alpha virt. eigenvalues -- 0.87229 0.87346 0.87620 0.88154 0.89022 Alpha virt. eigenvalues -- 0.89257 0.89394 0.90270 0.90803 0.91545 Alpha virt. eigenvalues -- 0.91963 0.92272 0.92836 0.93474 0.94179 Alpha virt. eigenvalues -- 0.94559 0.94643 0.95703 0.96112 0.97137 Alpha virt. eigenvalues -- 0.98030 0.98089 0.99334 0.99998 1.00098 Alpha virt. eigenvalues -- 1.01152 1.02134 1.02308 1.03649 1.04279 Alpha virt. eigenvalues -- 1.06019 1.06523 1.07476 1.07768 1.08098 Alpha virt. eigenvalues -- 1.08874 1.10611 1.12398 1.14846 1.16026 Alpha virt. eigenvalues -- 1.16142 1.16528 1.17199 1.17857 1.18755 Alpha virt. eigenvalues -- 1.19793 1.20991 1.22525 1.23045 1.23924 Alpha virt. eigenvalues -- 1.25268 1.26107 1.26705 1.26982 1.28355 Alpha virt. eigenvalues -- 1.28932 1.29577 1.30872 1.32918 1.33834 Alpha virt. eigenvalues -- 1.34322 1.34468 1.35571 1.37091 1.38061 Alpha virt. eigenvalues -- 1.39678 1.40206 1.40853 1.41682 1.42171 Alpha virt. eigenvalues -- 1.43099 1.43526 1.44240 1.44715 1.44932 Alpha virt. eigenvalues -- 1.45106 1.46123 1.46825 1.47117 1.48633 Alpha virt. eigenvalues -- 1.49389 1.49794 1.50347 1.51924 1.53305 Alpha virt. eigenvalues -- 1.53634 1.54810 1.55808 1.57090 1.57441 Alpha virt. eigenvalues -- 1.57728 1.58766 1.58973 1.60334 1.60746 Alpha virt. eigenvalues -- 1.61695 1.63770 1.65837 1.66675 1.69287 Alpha virt. eigenvalues -- 1.70401 1.72910 1.73272 1.74648 1.76210 Alpha virt. eigenvalues -- 1.76994 1.79891 1.81917 1.82161 1.82784 Alpha virt. eigenvalues -- 1.83451 1.84293 1.84712 1.86009 1.86721 Alpha virt. eigenvalues -- 1.87249 1.87689 1.88776 1.88911 1.90001 Alpha virt. eigenvalues -- 1.90220 1.91108 1.92022 1.93041 1.93781 Alpha virt. eigenvalues -- 1.93985 1.94806 1.95426 1.96736 1.97566 Alpha virt. eigenvalues -- 1.98686 1.99149 1.99980 2.00579 2.00594 Alpha virt. eigenvalues -- 2.01013 2.01175 2.01759 2.02296 2.03404 Alpha virt. eigenvalues -- 2.03681 2.03977 2.04310 2.04931 2.05569 Alpha virt. eigenvalues -- 2.07341 2.07835 2.09122 2.09943 2.12128 Alpha virt. eigenvalues -- 2.12438 2.13496 2.13879 2.14244 2.15160 Alpha virt. eigenvalues -- 2.16467 2.16826 2.17629 2.18294 2.18546 Alpha virt. eigenvalues -- 2.18845 2.20810 2.21483 2.22258 2.23314 Alpha virt. eigenvalues -- 2.23875 2.25435 2.28227 2.29297 2.29884 Alpha virt. eigenvalues -- 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-0.010644 -0.000174 -0.000169 -0.011665 -0.000000 -0.000000 19 C -0.000218 -0.006013 -0.006104 -0.000206 -0.000000 0.000000 20 C -0.036079 0.002856 0.002906 -0.038063 -0.000000 -0.000000 21 C 0.372454 -0.028284 0.000538 0.004826 -0.000000 -0.000000 22 C -0.032132 0.377995 0.004128 0.000527 -0.000000 -0.000000 23 C 0.003504 -0.040800 -0.041259 0.003638 0.000000 -0.000000 24 C 0.000559 0.004091 0.378852 -0.035355 0.000000 0.000000 25 C 0.004792 0.000575 -0.028849 0.376373 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.032143 -0.000098 27 C 0.000000 -0.000000 0.000000 0.000000 0.366855 0.005993 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.035775 -0.032181 29 C -0.000000 0.000000 0.000000 -0.000000 0.006018 0.370943 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000274 -0.032212 31 C 0.000000 -0.000000 0.000000 -0.000000 0.005225 0.003794 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 34 H 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0.002531 0.000079 -0.000049 -0.000036 35 H 0.000002 0.000961 0.000119 0.004909 -0.003219 -0.003417 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000016 0.000072 0.000003 0.000002 42 H -0.005399 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550622 0.000002 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000002 0.549160 -0.021061 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021061 0.544427 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.570043 -0.027564 -0.026109 47 H -0.000000 -0.000001 -0.000003 -0.027564 0.576018 -0.026613 48 H 0.000000 -0.000007 -0.000003 -0.026109 -0.026613 0.569761 Mulliken charges: 1 1 S 0.288663 2 F -0.297903 3 F -0.302237 4 O -0.599601 5 N -0.258627 6 N -0.291097 7 N -0.502079 8 N -0.515371 9 N -0.499691 10 C 0.196658 11 C 0.271985 12 C -0.070548 13 C 0.266265 14 C -0.126113 15 C -0.309279 16 C 0.090133 17 C -0.344033 18 C 0.256648 19 C 0.235058 20 C 0.096347 21 C -0.134174 22 C -0.092746 23 C 0.078412 24 C -0.089233 25 C -0.125622 26 C -0.010925 27 C -0.162486 28 C 0.343743 29 C -0.147062 30 C -0.138819 31 C 0.305124 32 H 0.132408 33 H 0.159815 34 H 0.340005 35 H 0.136843 36 H 0.177318 37 H 0.128262 38 H 0.140376 39 H 0.139653 40 H 0.133625 41 H 0.141285 42 H 0.136660 43 H 0.139416 44 H 0.153721 45 H 0.153569 46 H 0.126858 47 H 0.123107 48 H 0.125689 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288663 2 F -0.297903 3 F -0.302237 4 O -0.259596 5 N -0.258627 6 N -0.291097 7 N -0.502079 8 N -0.515371 9 N -0.499691 10 C 0.329065 11 C 0.431800 12 C 0.236742 13 C 0.266265 14 C 0.010730 15 C 0.066376 16 C 0.090133 17 C -0.166715 18 C 0.256648 19 C 0.235058 20 C 0.096347 21 C -0.005912 22 C 0.047630 23 C 0.078412 24 C 0.050420 25 C 0.008003 26 C -0.010925 27 C -0.021201 28 C 0.343743 29 C -0.010402 30 C 0.000597 31 C 0.305124 Electronic spatial extent (au): = 99901.9117 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3276 Y= 0.6064 Z= -2.9174 Tot= 11.7130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0330 YY= -194.2235 ZZ= -228.1003 XY= -92.6612 XZ= -85.3254 YZ= -6.5014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4193 YY= 13.2288 ZZ= -20.6480 XY= -92.6612 XZ= -85.3254 YZ= -6.5014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.1964 YYY= -5049.3892 ZZZ= -3837.3069 XYY= -960.9048 XXY= -1669.4502 XXZ= -1204.2730 XZZ= -950.7773 YZZ= -1538.3575 YYZ= -1193.4592 XYZ= -534.5579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4073.9799 YYYY= -92594.9996 ZZZZ= -58023.7363 XXXY= -2153.6066 XXXZ= -2756.9776 YYYX= -11274.0326 YYYZ= -26935.9366 ZZZX= -11868.7529 ZZZY= -23633.4354 XXYY= -16042.0825 XXZZ= -10790.0313 YYZZ= -21464.0861 XXYZ= -8410.3752 YYXZ= -4762.1227 ZZXY= -5150.3095 N-N= 3.121451405753D+03 E-N=-1.044330965828D+04 KE= 1.781592391124D+03 STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 14 03:39:00 2024. Job cpu time: 2 days 9 hours 25 minutes 44.5 seconds. Elapsed time: 0 days 14 hours 22 minutes 23.9 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1